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Supplemental Material

Principle of Large Component Number in Multicomponent Fuel Combustion – a Monte Carlo Study

Rui Xu* and Hai WangDepartment of Mechanical Engineering, Stanford University, Stanford, CA

94305-3032, USA

Table of Contents

1. Examples of Monte Carlo random fuel samples.........................................22. Computed ignition delay time of selected fuels from Table 1....................33. Reaction model (extended JetSurF 2.0) used in the current study............44. Thermochemical database......................................................................1085. Transport database.................................................................................141

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1. Examples of Monte Carlo random fuel samples.

In the Monte Carlo sampling process, n (n = 2, …, 18) hydrocarbon

compounds are randomly selected from Table 1. Then, each selected

compound is assigned with a random number between 0 and 1. Finally, the

composition of all n selected compounds are normalized to unity. Table S1

shows three random samples of 4-, 12-, and 18-component fuel mixtures.

Table S1. Three random samples of 4-, 12-, and 18-component fuel mixtures.

No. ComponentMolecular formula

Composition (mole, normalized)4-

component

12-component

18-component

1 n-heptane n-C7H16 0 0.107 0.0822 n-octane n-C8H18 0.141 0.051 0.0063 n-nonane n-C9H20 0 0.038 0.0594 n-decane n-C10H22 0 0 0.0765 n-dodecane n-C12H26 0 0.090 0.0506 2-methylpentane C5H11-2-CH3 0 0.112 0.0827 2,5-

dimethylhexaneC6H12-2,5-CH3 0 0.111 0.040

8 neo-hexane neo-C6H14 0.230 0.116 0.0529 2,2,4-

trimethylpentanei-C8H18 0 0.115 0.046

10 cyclohexane c-C6H12 0 0 0.07811 methylcyclohexan

ec-C6H11-CH3 0 0.091 0.088

12 ethylcyclohexane c-C6H11-C2H5 0.488 0 0.02913 n-propylcyclohexane c-C6H11-n-C3H7 0 0.082 0.07514 n-butylcyclohexane c-C6H11-n-C4H9 0 0 0.06815 toluene C6H5CH3 0.141 0.075 0.08316 ethylbenzene C6H5C2H5 0 0 0.02717 n-propylbenzene C6H5-n-C3H7 0 0.012 0.05418 n-butylbenzene C6H5-n-C4H9 0 0 0.005

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2. Computed ignition delay time of selected fuels from Table 1.

Fig.S1. Calculated ignition delay time of selected fuels from Table 1 at unity equivalence ratio and 1 atm pressure.

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3. Reaction model (extended JetSurF 2.0) used in the current study!****************************************************************************!! An extended JetSurF 2.0 Model ! ! This model is for the Monte Carlo computational study on the principle! of large component number. The chemistry of n-alkylbenzenes, neo-hexane, ! and 2,2,4-trimethylpentane were added into the JetSurF model from the ! reaction models of Lawrance Livermore National Laboratories and NUI Galway. ! Chemistry of 2-methylpentane and 2,5-dimethylhexane were built and added! using reaction class rule.! !****************************************************************************!! JetSurF version 2.0 (interim) - September 2010!! H. Wang, E. Dames, B. Sirjean, D. A. Sheen, R. Tangko, A. Violi, J. Y. W. Lai, ! F. N. Egolfopoulos, D. F. Davidson, R. K. Hanson, C. T. Bowman, C. K. Law, ! W. Tsang, N. P. Cernansky, D. L. Miller, R. P. Lindstedt, ! A high-temperature chemical kinetic model of n-alkane (up to n-dodecane),! cyclohexane, and methyl-, ethyl-, n-propyl and n-butyl-cyclohexane oxidation ! at high temperatures, JetSurF version 2.0, September 19, 2010 ! (http://melchior.usc.edu/JetSurF/JetSurF2.0).!! Question and comments: [email protected]; [email protected]!!****************************************************************************!!! This file is for simulations at or around 1 atm pressure.! For elevated or reduced-pressure simulations, please search through the ! file. Comment/uncomment rate expressions at pressures closest to your ! application. You can locate reactions with pressure-specific rate ! coefficients by searching using the word "atm".!!****************************************************************************!! Changes from version 1.1 (Hai Wang, USC)!! (1) Use USC Mech II - unoptimized as the base, foundation model! (2) The rate of HO2 + OH = H2O + O2 now from Baulch 1992, based on Michael's 2006 and ! Hanson's 2010 studies.! (3) The rate of C2H4(+M) = H2CC+H2(+M) from PIL/DAV 2010, though a Master Eqaution ! calculation is needed at a later time.! (4) The global low-T chemistry of n-dodecane is tuned to give better NTC results.! (5) Hydrogen abstraction reactions by H, O, CH3 modified are from Violi and Lai of UM.! (6) The rate coefficients of C3H8+HO2 was re-evaluated from Baldwin's 2002 value! with the T exponents set to 2.65 for nC3H7 and 2.77 for iC3H7.! (7) Added low temperature chemistry for cyclohexane based on ! Fernandes, Zador, Jusinski, Miller, Taatjes, PCCP, 2009

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! (8) Propagated the cyclohexane low-T chemistry to alkylated cyclohexanes! (9) Initiation by carbene reactions added, with cyclo->aklene reactions based on! a singlet carbene mechanism! (10) Eliminated some dead ends and unused species! (11) The low temperature chemistry of alkylated cyclohexanes remains to weak.!!****************************************************************************!! JetSurF version 1.1 - A Jet Surrogate Fuel Model - September 2009!! B. Sirjean, E. Dames, D. A. Sheen, F. N. Egolfopoulos, H. Wang, ! D. F. Davidson, R. K. Hanson, H. Pitsch, C. T. Bowman, C. K. Law, ! W. Tsang, N. P. Cernansky, D. L. Miller, A. Violi, R. P. Lindstedt, ! A high-temperature chemical kinetic model of n-alkane, cyclohexane, and methyl-! ethyl-, n-propyl and n-butyl-cyclohexane oxidation at high temperatures,! JetSurF version 1.1, September 15, 2009 (http://melchior.usc.edu/JetSurF/JetSurF1.1).!! Interim work-in-progress version - for discussion and evaluation only.!! Questions and comments: [email protected] and [email protected] !!****************************************************************************!! JetSurF1.1 is an extension to JetSurF 1.0!! JetSurF version 1.0 - A Jet Surrogate Fuel Model - September 2009!! B. Sirjean, E. Dames, D. A. Sheen, X.-Q. You, C. Sung, A. T. Holley, ! F. N. Egolfopoulos, H. Wang, S. S. Vasu, D. F. Davidson, R. K. Hanson,! C. T. Bowman, A. Kelley, C. K. Law, W. Tsang, N. P. Cernansky, D. L. Miller, ! A. Violi, R. P. Lindstedt, A high-temperature chemical kinetic model of ! n-alkane oxidation, JetSurF version 1.0, September 15, 2009, ! (http://melchior.usc.edu/JetSurF1.0).!!!Model description: A high-temperature kinetic model (194 species, 1459 reactions) is !proposed for the combustion of normal alkanes up to n-dodecane. The base model of H2 !/CO/C1-C4 combustion is the USC-Mech II (111 species, 784 reactions). 631 reactions !along with 64 species are added into the base model to describe high-temperature !reaction kinetics of normal alkanes (CnH2n+2, 5<=n<=12).Additionally, a 4-species, !12-step lumped, low-temperature n-dodecane oxidation model is appended to capture !some of the low- to intermediate-temperature chemistry.!!Reference: Xiaoqing You, Fokion Egolfopoulos, Hai Wang, "Detailed and simplified kinetic !models of of n-dodecane oxidation : the role of fuel cracking in aliphatic hydrocarbon !combustion," Proceedings of the Combustion Instituite, doi:10.1016/j.proci.2008.06.041 !(2009).!!****************************************************************************!! Use USC Mech II-opt-C2H4 as the foundation model! Sheen, D. A., You, X., Wang, H., L? T. "Spectral uncertainty quantification, p! propagation and optimization of a detailed kinetic model for ethylene combustion," ! Proceedings of the Combustion Institute, 32, 535-542 (2009). !!****************************************************************************! July 2009!! Butylcyclohexane, Methylcyclohexane and Cyclohexane models added! ! Baptiste Sirjean!!****************************************************************************!! Baptiste Sirjean:! - C-H beta-scission of alkyl radicals (5<C<12) removed ! - 1,4, 1,5 and 1,6 H-shift rate constants updated and added ! - 1,2 and 1,3 H-shift (through 3 and 4 member ring) removed! - Rate constants of C-C bond beta-scission of alkyl radicals updated! - kinetic parameters of H-abstractions by OH and H from alkanes (C5 to C12) updated ! - Pressure dependence of H-shift and beta-scission reactions rate constants added

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! - decomposition pathways of 1-alkenes added! Enoch Dames:! - H abstraction reactions (by H, O, OH, O2, HO2, CH3) for NC5H12, NC6H14, NC7H16, ! NC8H18, NC9H20, NC10H22, NC11H24 leading to relevant SnX radical product species.! - Made relevant changes to NC12H24 H-abstraction reactions (multiplying rate constants ! by 2 to account for path deneracy where needed). Also corrected ! NC12H26+CH3 = PXC12H25+CH4 rate constant, as it was 2x too large. !! July 2008!!****************************************************************************!! Added reactions for n-pentane, n-hexane, n-heptane, n-octane, n-nonane,! n-decane, n-undecane, n-dodecane.!! Xiaoqing You (06/2007-12/2007) !!****************************************************************************!! USC Mech ver 2.0! Release date: May 2007!! The reaction model includes the high-temperature chemistry of! H2/CO/C1-C4 compounds.!! How to cite:! Hai Wang, Xiaoqing You, Ameya V. Joshi, Scott G. Davis, Alexander Laskin, ! Fokion Egolfopoulos, and Chung K. Law, USC Mech Version II. ! High-Temperature Combustion Reaction Model of H2/CO/C1-C4 Compounds. ! http://ignis.usc.edu/USC_Mech_II.htm, May 2007. !!****************************************************************************! CO+OH, OH+HO2 and CO+HO2 Updated May 2007 by Xiaoqing You.!***************************************************************************! Last updated April 2005 for H2/CO Chemistry by Ameya Joshi!****************************************************************************! Revised H2/CO high temperature Combustion Mechanism!! Scott Davis, Ameya Joshi, and Hai Wang!Department of Mechanical Engineering, University of Delaware, Neark, DE 19716! ! January 2003!!****************************************************************************!! Added the mechanism of n-butane combustion! Added the mechanism of benzene and toluene combustion!! Ameya Joshi and Hai Wang, October 2001!!****************************************************************************! A Detailed Kinetic Model of 1,3-Butadiene Combustion!! Alexander Laskin and Hai Wang!Department of Mechanical Engineering, University of Delaware, Neark, DE 19716!! Chung K. Law !Department of Mechanical and Aerospace Engineering, Princeton University! ! June 1999!!****************************************************************************!! Reference sources can be found at the end of the file.!!============================================================================ ELEMENTSO H C N AR ENDSPECIES C2H4 C3H6 C4H81 iC4H8 C4H6 C6H6 CH4 H2 C2H6 C2H2 aC3H4 pC3H4

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N2!NC12H26NC10H22NC9H20NC8H18NC7H16CH3-2-C5H11CH3-25-C6H12NEOC6H14IC8H18C4H9cC6H11C3H7cC6H11C2H5cC6H11CH3cC6H11cC6H12C6H5CH3C6H5C2H5C6H5C3H7C6H5C4H9C3H8 C5H6 C4H82AR ! H O OH HO2 H2O H2O2 O2 OH*! C CH CH2 CH2* CH3 CH* HCO CH2O CH3O CH2OH CH3OH CO CO2 C2O! C2H H2CC C2H3 C2H5 HCCO HCCOH CH2CO CH3CO CH2CHO CH2OCH CH3CHO CH2OCH2 ! C3H3 cC3H4 aC3H5 CH3CCH2 CH3CHCH nC3H7 iC3H7 CH2CHCO C2H3CHO CH3CHOCH2 CH3CH2CHO CH3COCH3! C4H2 nC4H3 iC4H3 C4H4 nC4H5 iC4H5 C4H5-2 c-C4H5 C4H612 C4H6-2 C4H7 iC4H7 pC4H9 sC4H9 iC4H9 tC4H9 C4H10 iC4H10! H2C4O C4H4O CH2CHCHCHO CH3CHCHCO C2H3CHOCH2 C4H6O23 CH3CHCHCHO C4H6O25! C5H4O C5H5O(1,3) C5H5O(2,4) C5H4OH C5H5OH C5H5 lC5H7 cC5H9 cC5H8 ! C6H2 C6H3 l-C6H4 o-C6H4 C6H5 ! C6H5CH2 C6H5O C6H5OH C6H4O2 C6H5CO C6H5CHO C6H5CH2OH OC6H4CH3 HOC6H4CH3 C6H4CH3! PXC12H25 SXC12H25 C12H24 PXC12H23 NC11H24 PXC11H23 SXC11H23 C11H22 PXC11H21 PXC10H21 SXC10H21 C10H20 PXC10H19 PXC9H19 SXC9H19 C9H18 PXC9H17 PXC8H17 SXC8H17 C8H16 PXC8H15 PXC7H15 SXC7H15 C7H14 PXC7H13 NC6H14 PXC6H13 SXC6H13 C6H12 PXC6H11 SXC6H11 S2XC6H11 SAXC6H11 cC6H11 cC6H10 PXCH2cC5H9 C6H10-13 PXCH2-4-1C5H9 NC5H12 PXC5H11 SXC5H11 C5H10 PXC5H9 SXC5H9 SAXC5H9 C5H8-13 C5H8-14 C5H8-12 PXCH2-3-1C4H7 S2XC12H25 S3XC12H25 S4XC12H25 S5XC12H25 S2XC11H23 S3XC11H23 S4XC11H23 S5XC11H23 S2XC10H21 S3XC10H21 S4XC10H21 S2XC9H19 S3XC9H19 S4XC9H19 S2XC8H17 S3XC8H17 S2XC7H15 S3XC7H15 S2XC6H13 S2XC5H11

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!PC12H25O2 P12OOHX2 OC12OOH !CH2cC5H8!SOO12OOH! ! Cycloalkane model species! C10H20-5 C4H9-2-1C6H11 !PXC4H8cC6H11 SXC4H8cC6H11 S2XC4H8cC6H11 S3XC4H8cC6H11 C4H9TXcC6H10 C4H9S2XcC6H10 C4H9S3XcC6H10 C4H9S4XcC6H10PX10-4C10H19 PXC4H8-2-1C6H11 PX10-5C10H19 PXC3H6-3-1C7H13 S4XC10H19 PXC2H4-4-1C8H15 PXCH2-5-1C9H17 SAX6-4C10H19SAX4-5C10H19 SAXC10H19 SAXC4H8-2-1C6H11 C3H7-3-TAX1C7H13 C2H5-4-SAX1C8H14 CH3-5-SAX1C9H16 ! C9H18-4 C3H7-2-1C6H11 !PXC3H6cC6H11 SXC3H6cC6H11 S2XC3H6cC6H11 C3H7S2XcC6H10 C3H7S3XcC6H10 C3H7TXcC6H10 C3H7S4XcC6H10 PX9-3C9H17 PX9-4C9H17 C3H7-2-PXC6H10 S3XC9H17 PXC3H6-3-1C6H11 PXC2H4-4-1C7H13 PXCH2-5-1C8H15 SAX5-3C9H17 C3H7-3-TAX1C6H10 C3H7-2-SAXC6H10 SAX6-4C9H17 SAXC9H17 C2H5-4-SAX1C7H12 CH3-5-SAX1C8H14 !C3H5cC6H11 ! C8H16-3 C2H5-2-1C6H11 !PXC2H4cC6H11 SXC2H4cC6H11 C2H5TXcC6H10 C2H5S2XcC6H10 C2H5S3XcC6H10 C2H5S4XcC6H10PX8-2C8H15 C2H5-2-PXC6H10 PX8-3C8H15 C2H5-3-PXC6H10 S2XC8H15 PXC2H4-4-1C6H11PXCH2-5-1C7H13 SAX4-2C8H15 C2H5-2-SAX1C6H10 SAX5-3C8H15 C2H5-3-TAX1C6H10 SAXC8H15C2H5-4-SAX1C6H10 CH3-5-SAX1C7H12 PX1-4C8H15 PX1-3C8H15 S4XC8H15 PXC2H4-2-1C6H11PXCH2-3-1C7H13!C2H3cC6H11 C8H14-13 CH2-3-1C7H12 !PXCH2-2-C6H13 CH3-2-SXC6H12! C7H14-2 CH3-2-1C6H11 !PXCH2cC6H11 CH3TXcC6H10 CH3S2XcC6H10 CH3-2-PXC6H10 CH3S4XcC6H10 CH3S3XcC6H10PX7-2C7H13 CH3-3-PXC6H10 SXC7H13 SAXC7H13 CH3-4-PXC6H10 PXCH2-5-1C6H11CH3-5-SAXC6H10 SAX4-2C7H13 CH3-4-SAXC6H10 CH3-2-SAXC6H10 CH3-3-TAXC6H10PAXCH2-2-1C6H11 PX1-3C7H13 PXCH2-3-1C6H11 S3XC7H13 PXC2H4-2-1C5H9 C2H5-2-SAX1C5H9!C7H12-13 C7H12-16 CH2-3-1C6H10 CH2cC6H10! CH3-2-1C5H9 cC6H11O2 cC6H10O2H-2 SOOcC6O2H SOOcC6O!PXCH2-3-1C5H9 PX1-3C6H11 PAXCH2-2-1C5H9 PX6-2C6H11 PXC2H4-2-1C4H7 CH3S3XcC5H8 ! C6H10-15 C6H10-12 C2H5-2-C4H513CH2-3-1C5H8 C2H3-2-1C4H7!SAXcC6H9 SAXC6H9-15 !cC6H8-13 !SAXcC6H7!PXCH2-2-C4H9 CH3-2-1C4H7

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!PAXCH2-2-1C4H7 CH3-2-PXC4H6 !CH3-2-C4H5-13 PAXCH2-2-C4H5 !SAXC4H7!! Low-T cyclo species!!CH3cC6H10OO CH3cC6H9OOH CH3cC6H9O3!C2H5cC6H10OO C2H5cC6H9OOH C2H5cC6H9O3!C3H7cC6H10OO C3H7cC6H9OOH C3H7cC6H9O3!C4H9cC6H10OO C4H9cC6H9OOH C4H9cC6H9O3!! ethylbenzene to butylbenzene! C6H5CHCH3 C6H5CH2CH2 C6H5C2H3 C6H5CCH2 C6H5CHCH C6H5C2H C6H5CH2HCO C6H5CH2CO C6H4C2H3 C6H5CHCO C6H4C2H

C6H5C3H6JA C6H5C3H6JB C6H5C3H6JC C6H5C3H5-1 C6H5C3H5-2 C6H5C3H4 PBOJ PBO

AC6H5C4H8 BC6H5C4H8 CC6H5C4H8 DC6H5C4H8 C6H5C4H7-3 C6H5C4H7-2 C6H5C4H7-1 BC6H5C4H6-3 CC6H5C4H6-1 DC6H5C4H6-1 C6H5C4H5! AC8H17 BC8H17 CC8H17 DC8H17 YC7H15 PC7H15 NEOC5H11 IC8H16 XC7H14 YC7H14 OC7H14 PC7H14 IC8H15 JC8H16HC6H13 NEOC6H12 OC7H13-N PC7H13-O PC7H13-NCC6H11-B DC6H13 XC7H13-X1 XC7H13-Z XC7H13-Y2 XC7H13-X2 ACC6H10 YC7H13-X2XC7H15 DC6H12 NC7H15! NEOC6H11AC6H13 EC6H13 BC6H13 FC6H13 GC6H13 AC6H12 BC6H12 CC6H12 AC6H11-A2 AC6H11-C AC6H11-D AC6H11-E DC6H11-A DC6H11-B CC6H11-A BC6H11-EACC6H9-ANEOC5H12 DC5H11 BC5H11 BC5H10 AC5H10 CC5H10 CC5H9-B IC5H8 IC5H7 ! lightly branched iso-alkanes! 2-methyl-pentaneCH3-2-C5H10-5CH3-2-C5H10-4CH3-2-C5H10-3CH3-2-C5H10-2CH3-2-C5H10-1CH3-2-C4H8-4CH3-3-C4H7-1 C5H10-2! 2-methyl-hexaneCH3-2-C6H13CH3-2-C6H12-6CH3-2-C6H12-5CH3-2-C6H12-4CH3-2-C6H12-3CH3-2-C6H12-2CH3-2-C6H12-1CH3-4-C5H9-1C6H12-2! 2,5-dimethyl-hexaneCH3-25-C6H11-1CH3-25-C6H11-2CH3-25-C6H11-3CH3-5-C6H11-2CH3-5-C6H11-1!!CH2 - triplet methylene!CH2* - singlet methylene!H2CC - vinylidene!aC3H5 - allyl!CH3CCH2 - CH3-*C=CH2!CH3CHCH - CH3-CH=CH*

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!nC3H7 - CH3-CH2-CH2*!iC3H7 - CH3-*CH-CH3!CH2OCH - CH2OCH* radical of ethylene oxide!nC4H3 - *CH=CH-CCH!iC4H3 - CH2C*-CCH!nC4H5 - *CH=CH-CH=CH2!iC4H5 - CH2=C*-CH=CH2!iC4H7 - 2-methylpropen-3-yl H2C=C(CH3)(CH2) !C4H10 - n-butane CH3CH2CH2CH3!iC4H10 - i-butane CH(CH3)3 !pC4H9 - 1-butyl CH3CH2CH2CH2!sC4H9 - 2-butyl CH3CH2CHCH3!tC4H9 - t-butyl C(CH3)3!iC4H9 - i-butyl CH2CH(CH3)2!C4H81 - 1-butene CH3CH2CHCH2!C4H82 - 2-butene CH3CHCHCH3!iC4H8 - i-butene H2C=C(CH3)2 !C4H5-2 - CH3-CC-*CH2!C4H7 - *CH2-CH2-CH=CH2!CH2CHCO - CH2=CH-*CO!C5H5 - cyclopentadienyl !CH2CHCHCHO - *CH2-CH=CH-CHO !CH3CHCHCO - CH3-CH=CH-*CO!C6H3 - *CH=CH-CC-CCH!C6H5 - phenyl!C5H5O - cyclopentadienyloxy radical!C5H4OH - cyclopentadienolyl radical!C6H5CH2 - benzyl!C6H5O - phenoxy radical!CH2OCH2 - ethylene oxide!C4H6 - 1,3-butadiene !C4H612 - 1,2-butadiene!C4H6-2 - 2-butyne!C4H81 - 1-butene !C2H3CHO - acrolein!CH3CHOCH2 - propylene oxide!CH3COCH3 - acetone!C5H6 - cyclopentadiene!H2C4O - CH2=C=C=C=O!C4H4O - furan!C2H3CHOCH2 - ethenyloxirane!C4H6O23 - 2,3-dihydrofuran!CH3CHCHCHO - crotonaldehyde!C4H6O25 - 2,5-dihydrofuran!l-C6H4 - CH2=CH-CC-CCH!o-C6H4 - benzyne!C6H6 - benzene!C5H4O - 2,4-cyclopentadiene, 1-one!C6H5CH3 - toluene!C6H5OH - phenol!C6H5C2H - phenylacetylene!C6H5C2H3 - styrene!C10H8 - naphthalene !C5H5CH3 - methylcyclopentadiene!C5H4CH2 - fulvene!NC12H26 - n-dodecane!PXC12H25 - 1-dodecyl!SXC12H25 - 2-dodecyl!S2XC12H25 - 3-dodecyl!S3XC12H25 - 4-dodecyl!S4XC12H25 - 5-dodecyl!S5XC12H25 - 6-dodecyl!C12H24 - 1-dodecene!PXC12H23 - 1-dodecen-12-yl!NC11H24 - n-undecane!PXC11H23 - 1-undecyl!SXC11H23 - 2-undecyl!S2XC11H23 - 3-undecyl!S3XC11H23 - 4-undecyl!S4XC11H23 - 5-undecyl!S5XC11H23 - 6-undecyl

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!C11H22 - 1-undecene!PXC11H21 - 1-undecen-11-yl!NC10H22 - n-decane!PXC10H21 - 1-decyl!SXC10H21 - 2-decyl!S2XC10H21 - 3-decyl!S3XC10H21 - 4-decyl !S4XC10H21 - 5-decyl!C10H20 - 1-decene!PXC10H19 - 1-decen-10-yl!NC9H20 - n-nonane!PXC9H19 - 1-nonyl!SXC9H19 - 2-nonyl!S2XC9H19 - 3-nonyl!S3XC9H19 - 4-nonyl !S4XC9H19 - 5-nonyl!C9H18 - 1-nonene!PXC9H17 - 1-nonen-9-yl!NC8H18 - n-octane!PXC8H17 - 1-octyl!SXC8H17 - 2-octyl!S2XC8H17 - 3-octyl!S3XC8H17 - 4-octyl!C8H16 - 1-octene!PXC8H15 - 1-octen-8-yl!NC7H16 - n-heptane!PXC7H15 - 1-heptyl!SXC7H15 - 2-heptyl!S2XC7H15 - 3-heptyl!S3XC7H15 - 4-heptyl!C7H14 - 1-heptene!PXC7H13 - 1-hepten-7-yl!NC6H14 - n-hexane!PXC6H13 - 1-hexyl!SXC6H13 - 2-hexyl!S2XC6H13 - 3-hexyl!C6H12 - 1-hexene!PXC6H11 - 1-hexen-6-yl!SXC6H11 - 1-hexen-5-yl!S2XC6H11 - 1-hexen-4-yl!SAXC6H11 - 1-hexen-3-yl!SAX4-2C6H11 - 4-hexen-3-yl!cC6H11 - cyclohexyl!cC6H10 - cyclohexene!C6H10-13 - 1,3-hexadiene!PXCH2cC5H9 - cyclopentylcarbinyl!CH2cC5H8 - methylenecyclopentane!PXCH2-4-1C5H9 - ch2=ch-ch2-ch(-ch2*)-ch3!CH3cC5H83 - 1-methyl-cyclopent-3-yl!NC5H12 - n-pentane!PXC5H11 - 1-pentyl!SXC5H11 - 2-pentyl!S2XC5H11 - 3-pentyl!C5H10 - 1-pentene!PXC5H9 - 1-penten-5-yl!SXC5H9 - 1-penten-4-yl!SAXC5H9 - 1-penten-3-yl!C5H8-13 - 1,3-pentadiene!C5H8-14 - 1,4-pentadiene!cC5H9 - cyclopentyl!cC5H8 - cyclopentene!PXCH2-3-1C4H7 - ch3-ch(-ch2*)-ch=ch2!PC12H25O2 - nC12peroxy radicals C12H25O2!P12OOHX2 - nC12hydroperoxyalkyl radicals C12H25O2!SOO12OOH - nC12hydroperoxyalkylperoxy radicals C12H25O4 !OC12OOH - nC12ketohydroperoxydes C12H24O3END!REACTIONS H+O2 = O+OH 2.644E+16 -0.6707 17041.00 !GRI3.0 * 1.00 O+H2 = H+OH 4.589E+04 2.700 6260.00 !GRI3.0 * 1.19

11


OH+H2 = H+H2O 1.734E+08 1.510 3430.00 !GRI3.0 * 0.80 OH+OH = O+H2O 3.973E+04 2.400 -2110.00 !GRI3.0 * 1.11 H+H+M = H2+M 1.780E+18 -1.000 0.00 !GRI3.0 * 1.78 H2/0.0/ H2O/0.0/ CO2/0.0/ AR/0.63/ !HE/0.63/ H+H+H2 = H2+H2 9.000E+16 -0.600 0.00 !GRI3.0 H+H+H2O = H2+H2O 5.624E+19 -1.250 0.00 !GRI3.0 * 0.94 H+H+CO2 = H2+CO2 5.500E+20 -2.000 0.00 !GRI3.0 H+OH+M = H2O+M 4.400E+22 -2.000 0.00 !GRI3.0 * 2.00 H2/2.0/ H2O/6.30/ CO/1.75/ CO2/3.6/ AR/0.38/ !HE/0.38/ O+H+M = OH+M 9.428E+18 -1.000 0.00 !86TSA/HAM * 2.00 H2/2.0/ H2O/12.0/ CO/1.75/ CO2/3.6/ AR/0.7/ ! HE/0.7/ O+O+M = O2+M 1.200E+17 -1.000 0.00 !GRI3.0 H2/2.4/ H2O/15.4/ CO/1.75/ CO2/3.6/ AR/0.83/ ! HE/0.83/ H+O2(+M) = HO2(+M) 5.116E+12 0.440 0.00 !00 TROE - Based on M=N2 * 1.10 LOW / 6.328E+19 -1.400 0.00 / TROE/ 0.5 1E-30 1E+30 / O2/0.85/ H2O/11.89/ CO/1.09/ CO2/2.18/ AR/0.40/ ! HE/0.46/ H2+O2 = HO2+H 5.916E+05 2.433 53502.00 !00MIC/SUT * 0.80 OH+OH(+M) = H2O2(+M) 1.110E+14 -0.370 0.00 !88ZEL/EWI * 1.50 LOW / 2.010E+17 -0.584 -2293.00 /!Fit 88ZEL/EWI and 92BAU/COB TROE / 0.7346 94. 1756.00 5182.0 /!H2O=6xN2 88ZEL/EWI H2/2.0/ H2O/6.00/ CO/1.75/ CO2/3.6/ AR/0.7/ ! HE/0.7/!!! Reactions of HO2! HO2+H = O+H2O 3.970E+12 0.000 671.00 !GRI3.0 HO2+H = OH+OH 7.485E+13 0.000 295.00 !99MUE/KIM * 1.06 HO2+O = OH+O2 4.000E+13 0.000 0.00 !GRI3.0 * 2.00 HO2+HO2 = O2+H2O2 1.300E+11 0.000 -1630.00 !90HIP/TRO DUPLICATE HO2+HO2 = O2+H2O2 3.658E+14 0.000 12000.00 !90HIP/TRO * 0.87 DUPLICATE HO2+OH = H2O+O2 2.890E+13 0.000 -500.00 ! Baulch et al. 1992!OH+HO2=H2O+O2 1.41E+18 -1.760 60.0 ! Wang07 ! Duplicate!OH+HO2=H2O+O2 1.12E+85 -22.300 26900.0 ! Wang07! Duplicate!OH+HO2=H2O+O2 5.37E+70 -16.720 32900.0 ! Wang07! Duplicate!OH+HO2=H2O+O2 2.51E+12 2.000 40000.0 ! Wang07! Duplicate!OH+HO2=H2O+O2 1.00E+136 -40.00 34800.0 ! Wang07! Duplicate! ! Reactions of H2O2! H2O2+H = HO2+H2 6.050E+06 2.000 5200.00 !GRI3.0 * 0.50 H2O2+H = OH+H2O 2.410E+13 0.000 3970.00 !86TSA/HAM H2O2+O = OH+HO2 9.630E+06 2.000 3970.00 !86TSA/HAM H2O2+OH = HO2+H2O 2.000E+12 0.000 427.00 !95HIP/NEU DUPLICATE H2O2+OH = HO2+H2O 2.670E+41 -7.000 37600.00 !Refit95HIP/NEU DUPLICATE !2.2E14 MAX K! ! Reactions of CO/CO2! CO+O(+M)=CO2(+M) 1.362E+10 0.000 2384.00 !99MUE/KIM * 0.76 LOW / 1.173E+24 -2.79 4191. / H2/2.0/ H2O/12/ CO/1.75/ CO2/3.6/ AR/0.7/ ! HE/0.7/ CO+OH = CO2+H 7.046E+04 2.053 -355.67 !06JOS/WANG DUPLICATE

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CO+OH = CO2+H 5.757E+12 -0.664 331.83 !06JOS/WANG DUPLICATE CO+O2 = CO2+O 1.119E+12 0.000 47700.00 !86TSA/HAM * 0.44 CO+HO2 = CO2+OH 1.570E+05 2.180 17942.61 !07YOU/WANG! ! Reactions of HCO! HCO+H = CO+H2 1.200E+14 0.000 0.00 !02FRI/DAV * 1.00 HCO+O = CO+OH 3.000E+13 0.000 0.00 !GRI3.0 HCO+O = CO2+H 3.000E+13 0.000 0.00 !GRI3.0 HCO+OH = CO+H2O 3.020E+13 0.000 0.00 !86TSA/HAM HCO+M = CO+H+M 1.870E+17 -1.000 17000.00 !02FRI/DAV * 2.00 H2/2.0/ H2O/0.0/ CO/1.75/ CO2/3.6/ HCO+H2O = CO+H+H2O 2.244E+18 -1.000 17000.00 !12xM * 2.00 HCO+O2 = CO+HO2 1.204E+10 0.807 -727.00 !96HSU/MEB! ---- End of Optimized H2/O2 mechanism ----!!! Reactions of CO/CO2 (See the H2/CO model above for additional reactions)!CO+H2(+M) = CH2O(+M) 4.300E+07 1.500 79600.00 !GRI LOW / 5.070E+27 -3.420 84350.00 / TROE/ 0.9320 197.00 1540.00 10300. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/!! Reactions of C! C+OH = CO+H 5.000E+13 0.000 0.00 !GRI C+O2 = CO+O 5.800E+13 0.000 576.00 !GRI!! Reactions of CH! CH+H = C+H2 1.100E+14 0.000 0.00 !GRI CH+O = CO+H 5.700E+13 0.000 0.00 !GRI CH+OH = HCO+H 3.000E+13 0.000 0.00 !GRI CH+H2 = CH2+H 1.107E+08 1.790 1670.00 !GRI CH+H2O = CH2O+H 5.710E+12 0.000 -755.00 !GRI CH+O2 = HCO+O 3.300E+13 0.000 0.00 !GRI CH+CO(+M) = HCCO(+M) 5.000E+13 0.000 0.00 !GRI LOW / 2.690E+28 -3.740 1936.00 / TROE/ 0.5757 237.00 1652.0 5069.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH+CO2 = HCO+CO 3.400E+12 0.000 690.00 !GRI!! Reactions of HCO (See the H2/CO model above for additional reactions)! HCO+H(+M) = CH2O(+M) 1.090E+12 0.480 -260.00 !GRI LOW / 1.350E+24 -2.570 1425.00 / TROE/ 0.7824 271.0 2755.00 6570.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7 /!! Reactions of CH2(triplet)! CH2+H(+M) = CH3(+M) 2.500E+16 -0.800 0.00 !GRI LOW / 3.200E+27 -3.140 1230.00 / TROE/ 0.6800 78.00 1995.0 5590.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH2+O = HCO+H 8.000E+13 0.000 0.00 !GRI CH2+OH = CH2O+H 2.000E+13 0.000 0.00 !GRI CH2+OH = CH+H2O 1.130E+07 2.000 3000.00 !GRI CH2+H2 = H+CH3 5.000E+05 2.000 7230.00 !GRI CH2+O2 = HCO+OH 1.060E+13 0.000 1500.00 !GRI## CH2+O2 = CO2+H+H 2.640E+12 0.000 1500.00 !GRI## CH2+HO2 = CH2O+OH 2.000E+13 0.000 0.00 !GRI CH2+C = C2H+H 5.000E+13 0.000 0.00 !GRI CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.500 4510.00 !GRI LOW / 2.690E+33 -5.110 7095.00 / TROE/ 0.5907 275.0 1226.00 5185.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH2+CH = C2H2+H 4.000E+13 0.000 0.00 !GRI CH2+CH2 = C2H2+H2 3.200E+13 0.000 0.00 !GRI

13


!! Reactions of CH2(singlet)! CH2*+N2 = CH2+N2 1.500E+13 0.000 600.00 !GRI CH2*+AR = CH2+AR 9.000E+12 0.000 600.00 !GRI CH2*+H = CH+H2 3.000E+13 0.000 0.00 !GRI CH2*+O = CO+H2 1.500E+13 0.000 0.00 !GRI CH2*+O = HCO+H 1.500E+13 0.000 0.00 !GRI CH2*+OH = CH2O+H 3.000E+13 0.000 0.00 !GRI CH2*+H2 = CH3+H 7.000E+13 0.000 0.00 !GRI CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.00 !GRI CH2*+O2 = CO+H2O 1.200E+13 0.000 0.00 !GRI CH2*+H2O(+M) = CH3OH(+M) 2.000E+13 0.000 0.00 !GRI LOW / 2.700E+38 -6.300 3100.00 / TROE/ 0.1507 134.00 2383.0 7265.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.00 !GRI CH2*+CO = CH2+CO 9.000E+12 0.000 0.00 !GRI CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.00 !GRI CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.00 !GRI!! Reactions of CH2O! CH2O+H(+M) = CH2OH(+M) 5.400E+11 0.454 3600.00 !GRI LOW / 1.270E+32 -4.820 6530.00 / TROE/ 0.7187 103.00 1291.00 4160.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2O+H(+M) = CH3O(+M) 5.400E+11 0.454 2600.00 !GRI LOW / 2.200E+30 -4.800 5560.00 / TROE/ 0.7580 94.00 1555.0 4200.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2O+H = HCO+H2 2.300E+10 1.050 3275.00 !GRI CH2O+O = HCO+OH 3.900E+13 0.000 3540.00 !GRI CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.00 !GRI CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.00 !GRI CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.00 !GRI CH2O+CH = CH2CO+H 9.460E+13 0.000 -515.00 !GRI!! Reactions of CH3! CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 383.00 !GRI LOW / 2.477E+33 -4.760 2440.00 / TROE/ 0.7830 74.00 2941.00 6964.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH3+O = CH2O+H 8.430E+13 0.000 0.00 !GRI CH3+OH(+M) = CH3OH(+M) 6.300E+13 0.000 0.00 !GRI LOW / 2.700E+38 -6.300 3100.00 / TROE/ 0.2105 83.5 5398.00 8370.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH3+OH = CH2+H2O 5.600E+07 1.600 5420.00 !GRI CH3+OH = CH2*+H2O 2.501E+13 0.000 0.00 !GRI CH3+O2 = O+CH3O 3.083E+13 0.000 28800.00 !GRI CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.00 !GRI CH3+HO2 = CH4+O2 1.000E+12 0.000 0.00 !GRI CH3+HO2 = CH3O+OH 1.340E+13 0.000 0.00 !GRI CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.00 !GRI CH3+C = C2H2+H 5.000E+13 0.000 0.00 !GRI CH3+CH = C2H3+H 3.000E+13 0.000 0.00 !GRI CH3+HCO = CH4+CO 8.480E+12 0.000 0.00 !GRI CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.00 !GRI CH3+CH2 = C2H4+H 4.000E+13 0.000 0.00 !GRI CH3+CH2* = C2H4+H 1.200E+13 0.000 -570.00 !GRI CH3+CH3(+M) = C2H6(+M) 2.120E+16 -0.970 620.00 !GRI LOW / 1.770E+50 -9.670 6220.00 / TROE/ 0.5325 151.0 1038.00 4970.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.00 !GRI CH3+HCCO = C2H4+CO 5.00E+13 0.0 0.0 !Estimated CH3+C2H = C3H3+H 2.41E+13 0.0 0.0 !86TSA/HAM!! Reactions of CH3O

14


! CH3O+H(+M) = CH3OH(+M) 5.000E+13 0.000 0.00 !GRI LOW / 8.600E+28 -4.000 3025.00 / TROE/ 0.8902 144.0 2838.00 45569.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH3O+H = CH2OH+H 3.400E+06 1.600 0.00 !GRI CH3O+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI CH3O+H = CH3+OH 3.200E+13 0.000 0.00 !GRI CH3O+H = CH2*+H2O 1.600E+13 0.000 0.00 !GRI CH3O+O = CH2O+OH 1.000E+13 0.000 0.00 !GRI CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.00 !GRI!! Reactions of CH2OH! CH2OH+H(+M) = CH3OH(+M) 1.800E+13 0.000 0.00 !GRI LOW / 3.000E+31 -4.800 3300.00 / TROE/ 0.7679 338.00 1812.0 5081.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2OH+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI CH2OH+H = CH3+OH 1.200E+13 0.000 0.00 !GRI CH2OH+H = CH2*+H2O 6.000E+12 0.000 0.00 !GRI CH2OH+O = CH2O+OH 1.000E+13 0.000 0.00 !GRI CH2OH+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI CH2OH+O2 = CH2O+HO2 1.800E+13 0.000 900.00 !GRI!! Reactions of CH4! CH4+H = CH3+H2 6.600E+08 1.620 10840.00 !GRI CH4+O = CH3+OH 1.020E+09 1.500 8600.00 !GRI CH4+OH = CH3+H2O 1.000E+08 1.600 3120.00 !GRI CH4+CH = C2H4+H 6.000E+13 0.000 0.00 !GRI CH4+CH2 = CH3+CH3 2.460E+06 2.000 8270.00 !GRI CH4+CH2* = CH3+CH3 1.600E+13 0.000 -570.00 !GRI CH4+C2H = C2H2+CH3 1.810E+12 0.0 500.0 !86TSA/HAM!! Reactions of CH3OH! CH3OH+H = CH2OH+H2 1.700E+07 2.100 4870.00 !GRI CH3OH+H = CH3O+H2 4.200E+06 2.100 4870.00 !GRI CH3OH+O = CH2OH+OH 3.880E+05 2.500 3100.00 !GRI CH3OH+O = CH3O+OH 1.300E+05 2.500 5000.00 !GRI CH3OH+OH = CH2OH+H2O 1.440E+06 2.000 -840.00 !GRI CH3OH+OH = CH3O+H2O 6.300E+06 2.000 1500.00 !GRI CH3OH+CH3 = CH2OH+CH4 3.000E+07 1.500 9940.00 !GRI CH3OH+CH3 = CH3O+CH4 1.000E+07 1.500 9940.00 !GRI!! Reactions of C2H! C2H+H(+M) = C2H2(+M) 1.000E+17 -1.000 0.00 !GRI LOW / 3.750E+33 -4.800 1900.00 / TROE/ 0.6464 132.00 1315.00 5566.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H+O = CH+CO 5.000E+13 0.000 0.00 !GRI C2H+OH = H+HCCO 2.000E+13 0.000 0.00 !GRI C2H+O2 = HCO+CO 5.000E+13 0.000 1500.00 !GRI C2H+H2 = H+C2H2 4.900E+05 2.500 560.00 !GRI!! Reactions of C2O! C2O+H = CH+CO 5.000E+13 0.000 0.00 !92MIL/MEL C2O+O = CO+CO 5.000E+13 0.000 0.00 !92MIL/MEL C2O+OH = CO+CO+H 2.000E+13 0.000 0.00 !92MIL/MEL C2O+O2 = CO+CO+O 2.000E+13 0.000 0.00 !92MIL/MEL!! Reactions of HCCO! HCCO+H = CH2*+CO 1.000E+14 0.000 0.00 !GRI HCCO+O = H+CO+CO 1.000E+14 0.000 0.00 !GRI HCCO+O2 = OH+2CO 1.600E+12 0.000 854.00 !GRI HCCO+CH = C2H2+CO 5.000E+13 0.000 0.00 !GRI

15


HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.00 !GRI HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.00 !GRI HCCO+OH = C2O+H2O 3.000E+13 0.000 0.00 !92MIL/MEL!! Reactions of C2H2! C2H2 (+M) = H2CC (+M) 8.000E+14 -0.520 50750.00 !99LAS/WAN LOW / 2.450E+15 -0.640 49700.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/C2H2/2.5/ C2H4/2.5/ C2H3 (+M) = C2H2+H (+M) 3.860E+08 1.620 37048.2 !96KNY/SLA LOW / 2.565E+27 -3.400 35798.72 / TROE/ 1.9816 5383.7 4.2932 -0.0795 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ C2H2+O = C2H+OH 4.600E+19 -1.410 28950.00 !GRI C2H2+O = CH2+CO 4.080E+06 2.000 1900.00 !GRI (0.2 branching ratio) C2H2+O = HCCO + H 1.632E+07 2.000 1900.00 !GRI (0.8 branching ratio) C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.00 !GRI C2H2+OH = HCCOH+H 5.040E+05 2.300 13500.00 !GRI C2H2+OH = C2H+H2O 3.370E+07 2.000 14000.00 !GRI C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.00 !GRI C2H2+HCO = C2H3+CO 1.000E+07 2.000 6000.00 !Estimated C2H2+CH2 = C3H3+H 1.200E+13 0.000 6620.00 !88BOH/TEM; 86FRA/BHA C2H2+CH2* = C3H3+H 2.000E+13 0.000 0.00 !97WAN/FRE C2H2+C2H = C4H2+H 9.600E+13 0.000 0.00 !91SHI/MIC, 92KOS/FUK, 93FAR/MOR C2H2+C2H (+M) = nC4H3 (+M) 8.300E+10 0.899 -363.00 !92WAN LOW /1.240E+31 -4.718 1871.00 / TROE /1.0 100. 5613. 13387. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/2.5/ C2H4/2.5/ C2H2+C2H (+M) = iC4H3 (+M) 8.300E+10 0.899 -363.00 !92WAN LOW /1.240E+31 -4.718 1871.00 / TROE /1.0 100. 5613. 13387. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/2.5/ C2H4/2.5/ C2H2+HCCO = C3H3+CO 1.00E+11 0.000 3000.00 !89MIL/BOW; 83HOM/WEL!!C2H2+CH3 = pC3H4+H 4.50E+06 1.86 11600.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = pC3H4+H 2.56E+09 1.10 13644.0 !99DAV/LAW RRKM 1 atm !C2H2+CH3 = pC3H4+H 2.07E+10 0.85 14415.0 !99DAV/LAW RRKM 2 atm!C2H2+CH3 = pC3H4+H 2.51E+11 0.56 15453.0 !99DAV/LAW RRKM 5 atm!C2H2+CH3 = pC3H4+H 1.10E+12 0.39 16200.0 !99DAV/LAW RRKM 10 atm!C2H2+CH3 = pC3H4+H 2.10E+12 0.37 18100.0 !99DAV/LAW RRKM 100 atm!!C2H2+CH3 = aC3H4+H 2.40E+09 0.91 20700.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = aC3H4+H 5.14E+09 0.86 22153.0 !99DAV/LAW RRKM 1 atm!C2H2+CH3 = aC3H4+H 1.33E+10 0.75 22811.0 !99DAV/LAW RRKM 2 atm!C2H2+CH3 = aC3H4+H 9.20E+10 0.54 23950.0 !99DAV/LAW RRKM 5 atm!C2H2+CH3 = aC3H4+H 5.10E+11 0.35 25000.0 !99DAV/LAW RRKM 10 atm!C2H2+CH3 = aC3H4+H 7.30E+12 0.11 28500.0 !99DAV/LAW RRKM 100 atm!!C2H2+CH3 = CH3CCH2 6.80E+20 -4.16 18000.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = CH3CCH2 4.99E+22 -4.39 18850.0 !99DAV/LAW RRKM 1 atm!C2H2+CH3 = CH3CCH2 6.00E+23 -4.60 19571.0 !99DAV/LAW RRKM 2 atm!C2H2+CH3 = CH3CCH2 7.31E+25 -5.06 21150.0 !99DAV/LAW RRKM 5 atm!C2H2+CH3 = CH3CCH2 9.30E+27 -5.55 22900.0 !99DAV/LAW RRKM 10 atm!C2H2+CH3 = CH3CCH2 3.80E+36 -7.58 31300.0 !99DAV/LAW RRKM 100 atm!

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!C2H2+CH3 = CH3CHCH 1.40E+32 -7.14 10000.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = CH3CHCH 3.20E+35 -7.76 13300.0 !99DAV/LAW RRKM 1 atm!C2H2+CH3 = CH3CHCH 2.40E+38 -8.21 17100.0 !99DAV/LAW RRKM 10 atm!C2H2+CH3 = CH3CHCH 1.40E+39 -8.06 20200.0 !99DAV/LAW RRKM 100 atm!!C2H2+CH3 = aC3H5 8.20E+53 -13.32 33200.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = aC3H5 2.68E+53 -12.82 35730.0 !99DAV/LAW RRKM 1 atm!C2H2+CH3 = aC3H5 3.64E+52 -12.46 36127.0 !99DAV/LAW RRKM 2 atm!C2H2+CH3 = aC3H5 1.04E+51 -11.89 36476.0 !99DAV/LAW RRKM 5 atm!C2H2+CH3 = aC3H5 4.40E+49 -11.40 36700.0 !99DAV/LAW RRKM 10 atm!C2H2+CH3 = aC3H5 3.80E+44 -9.63 37600.0 !99DAV/LAW RRKM 100 atm!! Reactions of Vinylidene! H2CC+H = C2H2+H 1.000E+14 0.000 0.00 !Estimated H2CC+OH = CH2CO+H 2.000E+13 0.000 0.00 !Estimated H2CC+O2 = HCO+HCO 1.000E+13 0.000 0.00 !99LAS/WAN H2CC+C2H2 (+M) = C4H4 (+M) 3.500E+05 2.055 -2400.00 !99LAS/WAN LOW /1.400E+60 -12.599 7417.00 / TROE /0.980 56.0 580.0 4164.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ H2CC+C2H4 = C4H6 1.00E+12 0.0 0.0 !Estimated!! Reactions of CH2CO/HCCOH! CH2CO+H (+M) = CH2CHO (+M) 3.300E+14 -0.060 8500.00 !calculated RRKM LOW /3.800E+41 -7.640 11900.00 / TROE /0.337 1707. 3200. 4131. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.00 !GRI CH2CO+H = CH3+CO 1.500E+09 1.430 2690.00 !calculated RRKM CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.00 !GRI CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.00 !GRI CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.00 !GRI HCCOH+H = CH2CO+H 1.000E+13 0.000 0.00 !GRI!! Reactions of C2H3 ! C2H3+H(+M) = C2H4(+M) 6.080E+12 0.270 280.00 !GRI1.2 LOW / 1.400E+30 -3.860 3320.00 / TROE/ 0.7820 207.50 2663.00 6095.00/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ C2H3+H = C2H2+H2 9.000E+13 0.000 0.00 !86TSA/HAM C2H3+H = H2CC+H2 6.000E+13 0.000 0.00 !Estimated C2H3+O = CH2CO+H 4.800E+13 0.000 0.00 !86TSA/HAM C2H3+O = CH3+CO 4.800E+13 0.000 0.00 !86TSA/HAM C2H3+OH = C2H2+H2O 3.011E+13 0.000 0.00 !86TSA/HAM C2H3+O2 = C2H2+HO2 1.340E+06 1.610 -383.40 !96MEB/DIA C2H3+O2 = CH2CHO+O 3.000E+11 0.290 11.00 !96MEB/DIA C2H3+O2 = HCO+CH2O 4.600E+16 -1.390 1010.00 !96MEB/DIA C2H3+HO2 = CH2CHO+OH 1.000E+13 0.000 0.00 !Estimated C2H3+H2O2 = C2H4+HO2 1.210E+10 0.000 -596.00 !86TSA/HAM C2H3+HCO = C2H4+CO 9.033E+13 0.000 0.00 !86TSA/HAM C2H3+HCO = C2H3CHO 1.800E+13 0.00 0.0 !86TSA/HAM C2H3+CH3 = C2H2+CH4 3.920E+11 0.000 0.00 !86TSA/HAM C2H3+CH3 (+M) = C3H6(+M) 2.500E+13 0.000 0.00 !86TSA/HAM LOW / 4.270E+58 -11.940 9769.80 / TROE / 0.175 1340.6 60000.0 10139.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ C2H3+CH3 = aC3H5+H 1.500E+24 -2.830 18618.0 !86TSA/HAM !!C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 0.013 atm RRKM WAN/FRE

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!C2H3 + C2H2 = C4H4 + H 5.00E+14 -0.71 6700. ! 0.026 atm RRKM WAN/FRE!C2H3 + C2H2 = C4H4 + H 4.60E+16 -1.25 8400. ! 0.118 atm RRKM WAN/FRE C2H3 + C2H2 = C4H4 + H 2.00E+18 -1.68 10600. ! 1 atm RRKM WAN/FRE!C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 10 atm RRKM WAN/FRE!!C2H3 + C2H2 = nC4H5 1.10E+31 -7.14 5600. ! 0.013 atm RRKM WAN/FRE!C2H3 + C2H2 = nC4H5 1.10E+32 -7.33 6200. ! 0.026 atm RRKM WAN/FRE!C2H3 + C2H2 = nC4H5 2.40E+31 -6.95 5600. ! 0.118 atm RRKM WAN/FRE C2H3 + C2H2 = nC4H5 9.30E+38 -8.76 12000. ! 1 atm RRKM WAN/FRE!C2H3 + C2H2 = nC4H5 8.10E+37 -8.09 13400. ! 10 atm RRKM WAN/FRE!!C2H3 + C2H2 = iC4H5 5.00E+34 -8.42 7900. ! 0.013 atm RRKM WAN/FRE!C2H3 + C2H2 = iC4H5 2.10E+36 -8.78 9100. ! 0.026 atm RRKM WAN/FRE!C2H3 + C2H2 = iC4H5 1.00E+37 -8.77 9800. ! 0.118 atm RRKM WAN/FRE C2H3 + C2H2 = iC4H5 1.60E+46 -10.98 18600. ! 1 atm RRKM WAN/FRE!C2H3 + C2H2 = iC4H5 5.10E+53 -12.64 28800. ! 10 atm RRKM WAN/FRE!!C2H3 + C2H3 = C4H6 7.00E+57 -13.82 17629. ! RRKM 0.026 atm WAN/FRE!C2H3 + C2H3 = C4H6 1.50E+52 -11.97 16056. ! RRKM 0.118 atm WAN/FRE C2H3 + C2H3 = C4H6 1.50E+42 -8.84 12483. ! RRKM 1 atm WAN/FRE!!C2H3 + C2H3 = iC4H5 + H 1.50E+30 -4.95 12958. ! RRKM 0.026 atm WAN/FRE!C2H3 + C2H3 = iC4H5 + H 7.20E+28 -4.49 14273. ! RRKM 0.118 atm WAN/FRE C2H3 + C2H3 = iC4H5 + H 1.20E+22 -2.44 13654. ! RRKM 1 atm WAN/FRE!!C2H3 + C2H3 = nC4H5 + H 1.10E+24 -3.28 12395. ! RRKM 0.026 atm WAN/FRE!C2H3 + C2H3 = nC4H5 + H 4.60E+24 -3.38 14650. ! RRKM 0.118 atm WAN/FRE C2H3 + C2H3 = nC4H5 + H 2.40E+20 -2.04 15361. ! RRKM 1 atm WAN/FRE! C2H3+C2H3 = C2H2+C2H4 9.600E+11 0.00 0. !NIST DB!! Reactions of CH2CHO!!CH2CHO = CH3+CO 2.340E+43 -10.099 45600.00 !RRKM 0.026 atm!CH2CHO = CH3+CO 7.200E+42 -9.521 47000.00 !RRKM 0.5 atm CH2CHO = CH3+CO 7.800E+41 -9.147 46900.00 !RRKM 1 atm!CH2CHO = CH3+CO 1.200E+37 -7.456 46100.00 !RRKM 10 atm! CH2CHO+H (+M) = CH3CHO (+M) 1.000E+14 0.000 0.00 !Calculated RRKM LOW /5.200E+39 -7.297 4700.00 / TROE /0.55 8900. 4350. 7244. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ CH2CHO+H = CH3CO+H 5.000E+12 0.000 0.00 !Estimated CH2CHO+H = CH3+HCO 9.000E+13 0.000 0.00 !Estimated CH2CHO+H = CH2CO+H2 2.000E+13 0.000 4000.00 !82MIL/MIT CH2CHO+O = CH2CO+OH 2.000E+13 0.000 4000.00 !82MIL/MIT CH2CHO+OH = CH2CO+H2O 1.000E+13 0.000 2000.00 !82MIL/MIT CH2CHO+O2 = CH2CO+HO2 1.400E+11 0.000 0.00 !92BAU/COB CH2CHO+O2 = CH2O+CO+OH 1.800E+10 0.000 0.00 !92BAU/COB ! ! Reactions of CH3CO ! CH3+CO (+M) = CH3CO (+M) 4.850E+07 1.650 6150.00 !kinf, RRKM LOW /7.800E+30 -5.395 8600.00 / TROE /0.258 598. 21002. 1773. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ CH3CO+H (+M) = CH3CHO (+M) 9.600E+13 0.000 0.00 !86TSA/HAM

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LOW /3.850E+44 -8.569 5500.00 / TROE /1.0000 2900. 2900. 5132. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ CH3CO+H = CH3+HCO 9.600E+13 0.000 0.00 !86TSA/HAM CH3CO+O = CH2CO+OH 3.900E+13 0.000 0.00 !92BAU/COB CH3CO+O = CH3+CO2 1.500E+14 0.000 0.00 !86TSA/HAM; 92BAU/COB CH3CO+OH = CH2CO+H2O 1.200E+13 0.000 0.00 !86TSA/HAM CH3CO+OH = CH3+CO+OH 3.000E+13 0.000 0.00 !86TSA/HAM CH3CO+HO2 = CH3+CO2+OH 3.000E+13 0.000 0.00 !86TSA/HAM CH3CO+H2O2 = CH3CHO+HO2 1.800E+11 0.000 8226.00 !86TSA/HAM!! Reactions of CH3CHO! CH3 + HCO (+M) = CH3CHO (+M) 1.800E+13 0.000 0.00 ! TS1, RRKM LOW / 2.200E+48 -9.588 5100.00 / TROE / 0.6173 13.076 2078. 5093. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ CH3CHO+H = CH3CO+H2 4.100E+09 1.160 2400.00 !92BAU/COB CH3CHO+H = CH4+HCO 5.000E+10 0.0 00.00 !67LAM/CHR CH3CHO+O = CH3CO+OH 5.800E+12 0.000 1800.00 !92BAU/COB CH3CHO+OH = CH3CO+H2O 2.350E+10 0.730 -1110.00 !92BAU/COB CH3CHO+CH3 = CH3CO+CH4 2.000E-06 5.600 2460.00 !92BAU/COB CH3CHO+HCO = CO+HCO+CH4 8.000E+12 0.000 10400.00 !NIST DB CH3CHO+O2 = CH3CO+HO2 3.000E+13 0.000 39100.00 !92BAU/COB!! Reactions of CH2OCH2 (ethylene oxide)! CH2OCH2 = CH3+HCO 3.630E+13 0.000 57200.00 !83LIF/BEN CH2OCH2 = CH3CHO 7.260E+13 0.000 57200.00 !83LIF/BEN CH2OCH2 = CH4+CO 1.210E+13 0.000 57200.00 !83LIF/BEN CH2OCH2+H = CH2OCH+H2 2.000E+13 0.000 8300.00 !83LIF/BEN CH2OCH2+H = C2H3+H2O 5.000E+09 0.000 5000.00 !83LIF/BEN CH2OCH2+H = C2H4+OH 9.510E+10 0.000 5000.00 !83LIF/BEN CH2OCH2+O = CH2OCH+OH 1.910E+12 0.000 5250.00 !78BOG/HAN CH2OCH2+OH = CH2OCH+H2O 1.780E+13 0.000 3610.00 !84BOL/KEE CH2OCH2+CH3 = CH2OCH+CH4 1.070E+12 0.000 11830.00 !84BOL/KEE!! Reactions of CH2OCH ! CH2OCH+M = CH3+CO+M 3.160E+14 0.000 12000.00 !84BOL/KEE CH2OCH+M = CH2CHO+M 5.000E+09 0.000 0.00 !96WUR/McG CH2OCH+M = CH2CO+H+M 3.000E+13 0.000 8000.00 !83LIF/BEN!! Reactions of C2H4!!C2H4(+M) = H2+H2CC(+M) 8.000E+12 0.440 88770.00 !GRI###! LOW / 7.000E+50 -9.310 99860.00 /! TROE / 0.7345 180.0 1035.00 5417.0 / C2H4+M = H2+H2CC+M 7.860E+14 0.000 54245.0 !10PIL/DAV H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H4+H(+M) = C2H5(+M) 1.367E+09 1.463 1355.00 !04-MIL-KLI LOW / 2.027E+39 -6.642 5769.00 / TROE / -0.569 299.0 9147.0 -152.40 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H4+H = C2H3+H2 5.070E+07 1.900 12950.00 !96KNY/BEN C2H4+O = C2H3+OH 1.510E+07 1.900 3740.00 !87MAH/MAR C2H4+O = CH3+HCO 1.920E+07 1.830 220.00 !87MAH/MAR C2H4+O = CH2+CH2O 3.840E+05 1.830 220.00 !87MAH/MAR C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.00 !88LIU/MUL1 C2H4+HCO = C2H5+CO 1.000E+07 2.000 8000.00 !Estimated C2H4+CH = aC3H4+H 3.000E+13 0.000 0.00 !Estimated C2H4+CH = pC3H4+H 3.000E+13 0.000 0.00 !Estimated C2H4+CH2 = aC3H5+H 2.000E+13 0.000 6000.00 !Estimated C2H4+CH2* = H2CC+CH4 5.000E+13 0.000 0.00 !Estimated C2H4+CH2* = aC3H5+H 5.000E+13 0.000 0.00 !Estimated C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.00 !GRI C2H4+CH3 = nC3H7 3.300E+11 0.00 7700.0 !KP C2H4+C2H = C4H4+H 1.200E+13 0.000 0.00 !86TSA/HAM C2H4+O2 = C2H3+HO2 4.220E+13 0.000 60800.00 !86TSA/HAM!

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!C2H4+C2H3 = C4H7 1.21E+05 2.33 3680.0 !97WAN/FRE RRKM kinf!C2H4+C2H3 = C4H7 1.23E+35 -7.76 9930.0 !97WAN/FRE RRKM 0.1 atm C2H4+C2H3 = C4H7 7.93E+38 -8.47 14220.0 !97WAN/FRE RRKM 1 atm!C2H4+C2H3 = C4H7 2.99E+36 -7.40 15480.0 !97WAN/FRE RRKM 10 atm! C2H4+HO2 = CH2OCH2+OH 2.820E+12 0.000 17100.00 !92BAU/COB!! Reactions of C2H5! C2H5+H(+M) = C2H6(+M) 5.210E+17 -0.990 1580.00 !GRI LOW / 1.990E+41 -7.080 6685.00 / TROE / 0.8422 125.0 2219.00 6882.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H5+H = C2H4+H2 2.000E+12 0.000 0.00 !GRI C2H5+O = CH3+CH2O 1.604E+13 0.000 0.00 !86TSA/HAM C2H5+O = CH3CHO+H 8.020E+13 0.000 0.00 !86TSA/HAM C2H5+O2 = C2H4+HO2 2.000E+10 0.000 0.00 !90BOZ/DEA C2H5+HO2 = C2H6+O2 3.000E+11 0.000 0.00 !86TSA/HAM C2H5+HO2 = C2H4+H2O2 3.000E+11 0.000 0.00 !86TSA/HAM C2H5+HO2 = CH3+CH2O+OH 2.400E+13 0.000 0.00 !86TSA/HAM C2H5+H2O2 = C2H6+HO2 8.700E+09 0.000 974.00 !86TSA/HAM C2H5+CH3(+M) = C3H8(+M) 4.90E+14 -0.50 0.0 !88TSA LOW / 6.80E+61 -13.42 6000.0 / TROE / 1.000 1000.0 1433.9 5328.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H5+C2H3(+M) = C4H81(+M) 1.50E+13 0.00 0.0 !86TSA/HAM LOW / 1.55E+56 -11.79 8984.5 / TROE / 0.198 2277.9 60000.0 5723.2 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5+C2H3 = aC3H5+CH3 8.00E+25 -3.46 11775.0 !86TSA/HAM RRKM 0.1 atm C2H5+C2H3 = aC3H5+CH3 3.90E+32 -5.22 19747.0 !86TSA/HAM RRKM 1 atm!C2H5+C2H3 = aC3H5+CH3 3.90E+29 -4.24 22311.0 !86TSA/HAM RRKM 10 atm!! Reactions of C2H6! C2H6+H = C2H5+H2 1.15E+08 1.900 7530.00 !GRI C2H6+O = C2H5+OH 8.98E+07 1.920 5690.00 !GRI C2H6+OH = C2H5+H2O 3.54E+06 2.120 870.00 !GRI C2H6+CH2* = C2H5+CH3 4.00E+13 0.000 -550.00 !GRI C2H6+CH3 = C2H5+CH4 6.14E+06 1.740 10450.00 !GRI!!! Reactions of C3H2!!C2H2 + CH = C3H2 + H 3.00E+13 0.0 0.!C3H2 + O = C2H2 + CO 6.80E+13 0.0 0.!C3H2 + OH = HCO + C2H2 6.80E+13 0.0 0.!C3H2 + O2 = HCCO + H + CO 2.00E+12 0.0 1000.!C3H2 + CH = C4H2 + H 5.00E+13 0.0 0.!C3H2 + CH2 = nC4H3 + H 5.00E+13 0.0 0.!C3H2 + CH3 = C4H4 + H 5.00E+12 0.0 0.!C3H2 + HCCO = nC4H3 + CO 1.00E+13 0.0 0.!C3H2 + H = C3H3 1.00E+13 0.0 0.!C3H3 + H = C3H2 + H2 5.00E+13 0.0 1000.!C3H3 + OH = C3H2 + H2O 2.00E+13 0.0 0.!C4H2 + O = C3H2 + CO 2.70E+13 0.0 1720.!C6H3 + O2 => CO + C3H2 + HCCO 5.00E+11 0.0 0.

! Reactions of C3H3! C3H3+H = pC3H4 1.50E+13 0.0 0.0 !Estimated C3H3+H = aC3H4 2.50E+12 0.0 0.0 !Estimated C3H3+O = CH2O+C2H 2.00E+13 0.0 0.0 !89MIL/BOW C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 !88SLA/GUT C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 !Estimated C3H3+HO2 = aC3H4+O2 3.00E+11 0.0 0.0 !99DAV/LAW C3H3+HO2 = pC3H4+O2 2.50E+12 0.0 0.0 !99DAV/LAW

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C3H3+HCO = aC3H4+CO 2.50E+13 0.0 0.0 !Estimated C3H3+HCO = pC3H4+CO 2.50E+13 0.0 0.0 !Estimated C3H3+HCCO = C4H4+CO 2.50E+13 0.0 0.0 !Estimated C3H3+CH = iC4H3+H 5.00E+13 0.0 0.0 !Estimated C3H3+CH2 = C4H4+H 5.00E+13 0.0 0.0 !92MIL/MEL C3H3+CH3 (+M) = C4H612 (+M) 1.50E+12 0.0 0.0 !97WAN/FRE LOW /2.60E+57 -11.94 9770.0 / TROE /0.175 1340.6 60000.0 9769.8 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C3H3+C2H2 = C5H5 6.870E+55 -12.5 42025.0 !99MOS/LIN C3H3+C3H3 => C6H5+H 5.000E+12 0.0 0.0 !97WAN/FRE C3H3+C3H3 => C6H6 2.000E+12 0.0 0.0 !97WAN/FRE C3H3+C4H4 = C6H5CH2 6.53E+5 1.28 -4611.0 !97JON/BAC C3H3+C4H6 = C6H5CH3+H 6.53E+5 1.28 -4611.0 != C3H3+C4H4!! Reactions of aC3H4! aC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !99DAV/LAW!!aC3H4+H = CH3CHCH 1.10E+30 -6.52 15200.0 !99DAV/LAW RRKM 0.1 atm aC3H4+H = CH3CHCH 5.40E+29 -6.09 16300.0 !99DAV/LAW RRKM 1 atm!aC3H4+H = CH3CHCH 2.60E+31 -6.23 18700.0 !99DAV/LAW RRKM 10 atm!aC3H4+H = CH3CHCH 3.20E+31 -5.88 21500.0 !99DAV/LAW RRKM 100 atm!!aC3H4+H = CH3CCH2 9.20E+38 -8.65 7000.0 !99DAV/LAW RRKM 0.1 atm aC3H4+H = CH3CCH2 9.46E+42 -9.43 11190.0 !99DAV/LAW RRKM 1 atm!aC3H4+H = CH3CCH2 8.47E+43 -9.59 12462.0 !99DAV/LAW RRKM 2 atm!aC3H4+H = CH3CCH2 6.98E+44 -9.70 14032.0 !99DAV/LAW RRKM 5 atm!aC3H4+H = CH3CCH2 1.50E+45 -9.69 15100.0 !99DAV/LAW RRKM 10 atm!aC3H4+H = CH3CCH2 1.80E+43 -8.78 16800.0 !99DAV/LAW RRKM 100 atm!!aC3H4+H = aC3H5 9.60E+61 -14.67 26000.0 !99DAV/LAW RRKM 0.1 atm aC3H4+H = aC3H5 1.52E+59 -13.54 26949.0 !99DAV/LAW RRKM 1 atm!aC3H4+H = aC3H5 3.78E+57 -12.98 26785.0 !99DAV/LAW RRKM 2 atm!aC3H4+H = aC3H5 7.34E+54 -12.09 26187.0 !99DAV/LAW RRKM 5 atm!aC3H4+H = aC3H5 2.40E+52 -11.30 25400.0 !99DAV/LAW RRKM 10 atm!aC3H4+H = aC3H5 6.90E+41 -8.06 21300.0 !99DAV/LAW RRKM 100 atm! aC3H4+O = C2H4+CO 2.00E+07 1.8 1000.0 !98DAV/LAW aC3H4+OH = C3H3+H2O 5.30E+06 2.0 2000.0 !97WAN/FRE aC3H4+CH3 = C3H3+CH4 1.30E+12 0.00 7700.0 !87WU/KER aC3H4+CH3 = iC4H7 2.00E+11 0.00 7500.0 ! PW P aC3H4+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 !97WAN/FRE!! Reactions of pC3H4!!pC3H4 = cC3H4 1.73E+12 0.31 60015.0 !99DAV/LAW RRKM kinf!pC3H4 = cC3H4 3.40E+46 -10.97 68900.0 !99DAV/LAW RRKM 0.1 atm!pC3H4 = cC3H4 2.84E+45 -10.45 69284.0 !99DAV/LAW RRKM 0.4 atm pC3H4 = cC3H4 1.20E+44 -9.92 69250.0 !99DAV/LAW RRKM 1 atm!pC3H4 = cC3H4 5.47E+42 -9.43 69089.0 !99DAV/LAW RRKM 2 atm!pC3H4 = cC3H4 3.92E+40 -8.69 68706.0 !99DAV/LAW RRKM 5 atm!pC3H4 = cC3H4 5.30E+38 -8.06 68300.0 !99DAV/LAW RRKM 10 atm!pC3H4 = cC3H4 2.80E+31 -5.69 66400.0 !99DAV/LAW RRKM 100 atm!!pC3H4 = aC3H4 6.40E+61 -14.59 88200.0 !99DAV/LAW RRKM 0.1 atm

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!pC3H4 = aC3H4 5.81E+62 -14.63 91211.0 !99DAV/LAW RRKM 0.4 atm pC3H4 = aC3H4 5.15E+60 -13.93 91117.0 !99DAV/LAW RRKM 1 atm !pC3H4 = aC3H4 7.64E+59 -13.59 91817.0 !99DAV/LAW RRKM 2 atm !pC3H4 = aC3H4 3.12E+58 -13.07 92680.0 !99DAV/LAW RRKM 5 atm !pC3H4 = aC3H4 1.90E+57 -12.62 93300.0 !99DAV/LAW RRKM 10 atm !pC3H4 = aC3H4 1.40E+52 -10.86 95400.0 !99DAV/LAW RRKM 100 atm !!pC3H4+H = aC3H4+H 2.30E+15 -0.26 7600.0 !99DAV/LAW RRKM 0.1 atm pC3H4+H = aC3H4+H 6.27E+17 -0.91 10079.0 !99DAV/LAW RRKM 1 atm!pC3H4+H = aC3H4+H 1.50E+18 -1.00 10756.0 !99DAV/LAW RRKM 2 atm!pC3H4+H = aC3H4+H 1.93E+18 -1.01 11523.0 !99DAV/LAW RRKM 5 atm!pC3H4+H = aC3H4+H 3.10E+22 -2.18 14800.0 !99DAV/LAW RRKM 10 atm!pC3H4+H = aC3H4+H 6.40E+27 -3.58 21200.0 !99DAV/LAW RRKM 100 atm!!pC3H4+H = CH3CCH2 4.60E+44 -10.21 10200.0 !99DAV/LAW RRKM 0.1 atm pC3H4+H = CH3CCH2 1.66E+47 -10.58 13690.0 !99DAV/LAW RRKM 1 atm!pC3H4+H = CH3CCH2 5.04E+47 -10.61 14707.0 !99DAV/LAW RRKM 2 atm!pC3H4+H = CH3CCH2 9.62E+47 -10.55 15910.0 !99DAV/LAW RRKM 5 atm!pC3H4+H = CH3CCH2 7.00E+47 -10.40 16600.0 !99DAV/LAW RRKM 10 atm!pC3H4+H = CH3CCH2 3.20E+44 -9.11 17400.0 !99DAV/LAW RRKM 100 atm!!pC3H4+H = CH3CHCH 1.00E+25 -5.00 1800.0 !99DAV/LAW RRKM 0.1 atm pC3H4+H = CH3CHCH 5.50E+28 -5.74 4300.0 !99DAV/LAW RRKM 1 atm!pC3H4+H = CH3CHCH 1.00E+34 -6.88 8900.0 !99DAV/LAW RRKM 10 atm!pC3H4+H = CH3CHCH 9.70E+37 -7.63 13800.0 !99DAV/LAW RRKM 100 atm!!pC3H4+H = aC3H5 1.10E+60 -14.56 28100.0 !99DAV/LAW RRKM 0.1 atm pC3H4+H = aC3H5 4.91E+60 -14.37 31644.0 !99DAV/LAW RRKM 1 atm!pC3H4+H = aC3H5 3.04E+60 -14.19 32642.0 !99DAV/LAW RRKM 2 atm!pC3H4+H = aC3H5 9.02E+59 -13.89 33953.0 !99DAV/LAW RRKM 5 atm!pC3H4+H = aC3H5 2.20E+59 -13.61 34900.0 !99DAV/LAW RRKM 10 atm!pC3H4+H = aC3H5 1.60E+55 -12.07 37500.0 !99DAV/LAW RRKM 100 atm! pC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !97WAN/FRE pC3H4+C3H3 = aC3H4+C3H3 6.14E+06 1.74 10450. !Estimated pC3H4+O = HCCO+CH3 0.73E+13 0.0 2250.0 !96ADU/BLU# pC3H4+O = C2H4+CO 1.00E+13 0.0 2250.0 !96ADU/BLU# pC3H4+OH = C3H3+H2O 1.00E+06 2.0 100.0 !98DAV/LAW pC3H4+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 !Estimated pC3H4+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 !87WU/KER!! Reactions of cC3H4!!cC3H4 = aC3H4 1.98E+12 0.56 42240.0 !99DAV/LAW RRKM kinf!cC3H4 = aC3H4 2.30E+39 -8.81 47800.0 !99DAV/LAW RRKM 0.1 atm!cC3H4 = aC3H4 7.59E+40 -9.07 48831.0 !99DAV/LAW RRKM 0.4 atm cC3H4 = aC3H4 4.89E+41 -9.17 49594.0 !99DAV/LAW RRKM 1 atm!cC3H4 = aC3H4 8.81E+41 -9.15 50073.0 !99DAV/LAW RRKM 2 atm!cC3H4 = aC3H4 4.33E+41 -8.93 50475.0 !99DAV/LAW RRKM 5 atm!cC3H4 = aC3H4 7.20E+40 -8.60 50600.0 !99DAV/LAW RRKM 10 atm!cC3H4 = aC3H4 1.60E+35 -6.64 49500.0 !99DAV/LAW RRKM 100 atm!

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! Reactions of allyl! aC3H5+H(+M) = C3H6(+M) 2.00E+14 0.00 0.0 !91TSA LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! aC3H5+H = aC3H4+H2 1.80E+13 0.00 0.0 !91TSA aC3H5+O = C2H3CHO+H 6.00E+13 0.00 0.0 !91TSA !!aC3H5+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 !91TSA RRKM 0.1 atm aC3H5+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 !91TSA RRKM 1 atm!aC3H5+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 !91TSA RRKM 10 atm! aC3H5+OH = aC3H4+H2O 6.00E+12 0.00 0.0 !91TSA! aC3H5+O2 = aC3H4+HO2 4.99E+15 -1.40 22428.0 !93BOZ/DEA RRKM 1 atm!aC3H5+O2 = aC3H4+HO2 2.18E+21 -2.85 30755.0 !93BOZ/DEA RRKM 10 atm! aC3H5+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 !93BOZ/DEA RRKM 1 atm!aC3H5+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 !93BOZ/DEA RRKM 10 atm! aC3H5+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 !93BOZ/DEA RRKM 1 atm!aC3H5+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 !93BOZ/DEA RRKM 10 atm! aC3H5+HO2 = C3H6+O2 2.66E+12 0.00 0.0 !92BAU/COB aC3H5+HO2 = OH+C2H3+CH2O 6.60E+12 0.00 0.0 !92BAU/COB aC3H5+HCO = C3H6+CO 6.00E+13 0.00 0.0 !91TSA! aC3H5+CH3(+M) = C4H81(+M) 1.00E+14 -0.32 -262.3 !91TSA LOW / 3.91E+60 -12.81 6250.0 / TROE / 0.104 1606.0 60000.0 6118.4 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ aC3H5+CH3 = aC3H4+CH4 3.00E+12 -0.32 -131.0 !91TSA !!aC3H5 = CH3CCH2 3.90E+59 -15.42 75400.0 !99DAV/LAW RRKM 0.1 atm aC3H5 = CH3CCH2 7.06E+56 -14.08 75868.0 !99DAV/LAW RRKM 1 atm!aC3H5 = CH3CCH2 4.80E+55 -13.59 75949.0 !99DAV/LAW RRKM 2 atm!aC3H5 = CH3CCH2 4.86E+53 -12.81 75883.0 !99DAV/LAW RRKM 5 atm!aC3H5 = CH3CCH2 6.40E+51 -12.12 75700.0 !99DAV/LAW RRKM 10 atm!aC3H5 = CH3CCH2 2.80E+43 -9.27 74000.0 !99DAV/LAW RRKM 100 atm!!aC3H5 = CH3CHCH 1.30E+55 -14.53 73800.0 !99DAV/LAW RRKM 0.1 atm aC3H5 = CH3CHCH 5.00E+51 -13.02 73300.0 !99DAV/LAW RRKM 1 atm!aC3H5 = CH3CHCH 9.70E+48 -11.73 73700.0 !99DAV/LAW RRKM 10 atm!aC3H5 = CH3CHCH 4.86E+44 -9.84 73400.0 !99DAV/LAW RRKM 100 atm!!aC3H5+C2H2 = C5H6+H 3.97E+14 0.00 0 24892.0 !91TSA aC3H5+C2H2 = lC5H7 8.38E+30 -6.242 12824.0 !90DEAN!! Reactions of CH3CCH2 !!CH3CCH2 = CH3CHCH 1.60E+44 -12.16 52200.0 !99DAV/LAW RRKM 0.1 atm CH3CCH2 = CH3CHCH 1.50E+48 -12.71 53900.0 !99DAV/LAW RRKM 1 atm!CH3CCH2 = CH3CHCH 5.10E+52 -13.37 57200.0 !99DAV/LAW RRKM 10 atm!CH3CCH2 = CH3CHCH 5.80E+51 -12.43 59200.0 !99DAV/LAW RRKM 100 atm! CH3CCH2+H = pC3H4+H2 3.34E+12 0.00 0.0 !99DAV/LAW CH3CCH2+O = CH3+CH2CO 6.00E+13 0.00 0.0 !Estimated CH3CCH2+OH = CH3+CH2CO+H 5.00E+12 0.00 0.0 !Estimated

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CH3CCH2+O2 = CH3CO+CH2O 1.00E+11 0.00 0.0 !99DAV/LAW CH3CCH2+HO2 = CH3+CH2CO+OH 2.00E+13 0.00 0.0 !Estimated CH3CCH2+HCO = C3H6+CO 9.00E+13 0.00 0.0 !Estimated CH3CCH2+CH3 = pC3H4+CH4 1.00E+11 0.00 0.0 !99DAV/LAW CH3CCH2+CH3 = iC4H8 2.00E+13 0.00 0.0 ! PW P !! Reactions of CH3CHCH ! CH3CHCH+H = pC3H4+H2 3.34E+12 0.00 0.0 ! = CH3CCH2+H CH3CHCH+O = C2H4+HCO 6.00E+13 0.00 0.0 !Estimated CH3CHCH+OH = C2H4+HCO+H 5.00E+12 0.00 0.0 !Estimated CH3CHCH+O2 = CH3CHO+HCO 1.00E+11 0.00 0.0 != CH3CCH2+O2 CH3CHCH+HO2 = C2H4+HCO+OH 2.00E+13 0.00 0.0 != CH3CCH2+HO2 CH3CHCH+HCO = C3H6+CO 9.00E+13 0.00 0.0 != CH3CCH2+HCO CH3CHCH+CH3 = pC3H4+CH4 1.00E+11 0.00 0.0 != CH3CCH2+CH3!! Reactions of C3H6! C3H6+H(+M) = nC3H7(+M) 1.33E+13 0.00 3260.7 !91TSA LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C3H6+H(+M) = iC3H7(+M) 1.33E+13 0.00 1559.8 !91TSA LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 !91TSA RRKM 0.1 atm C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm!C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 !91TSA RRKM 10 atm! C3H6+H = aC3H5+H2 1.73E+05 2.50 2490.0 !91TSA C3H6+H = CH3CCH2+H2 4.00E+05 2.50 9790.0 !91TSA C3H6+H = CH3CHCH+H2 8.04E+05 2.50 12283.0 !91TSA C3H6+O = CH2CO+CH3+H 0.80E+08 1.65 327.0 !91TSA C3H6+O = C2H3CHO+H+H 0.40E+08 1.65 327.0 !91TSA C3H6+O = C2H5+HCO 3.50E+07 1.65 -972.0 !91TSA C3H6+O = aC3H5+OH 1.80E+11 0.70 5880.0 !91TSA C3H6+O = CH3CCH2+OH 6.00E+10 0.70 7630.0 !91TSA C3H6+O = CH3CHCH+OH 1.21E+11 0.70 8960.0 !91TSA C3H6+OH = aC3H5+H2O 3.10E+06 2.00 -298.0 !91TSA C3H6+OH = CH3CCH2+H2O 1.10E+06 2.00 1450.0 !91TSA C3H6+OH = CH3CHCH+H2O 2.14E+06 2.00 2778.0 !91TSA C3H6+HO2 = aC3H5+H2O2 7.13E+03 2.77 14913.0 !10HW EVAL = C3H8+HO2 C3H6+CH3 = aC3H5+CH4 2.20E+00 3.50 5675.0 !91TSA C3H6+CH3 = CH3CCH2+CH4 8.40E-01 3.50 11660.0 !91TSA C3H6+CH3 = CH3CHCH+CH4 1.35E+00 3.50 12848.0 !91TSA C3H6+C2H3 = C4H6+CH3 7.23E+11 0.0 5000.0 !91TSA C3H6+HO2 = CH3CHOCH2+OH 1.09E+12 0.00 14200.00 !85BAL/HIS!! Reactions of C2H3CHO ! C2H3CHO+H = C2H4+HCO 1.08E+11 0.454 5820.00 != C2H4+H C2H3CHO+O = C2H3+OH+CO 3.00E+13 0.00 3540.00 != CH2O+O C2H3CHO+O = CH2O+CH2CO 1.90E+07 1.80 220.00 != C2H4+O C2H3CHO+OH = C2H3+H2O+CO 3.43E+09 1.18 -447.00 != CH2O+OH C2H3CHO+CH3 = CH2CHCO+CH4 2.00E+13 0.000 11000.00 !Estimated C2H3CHO+C2H3 = C4H6+HCO 2.80E+21 -2.440 14720.00 != C2H4+C2H3!! Reactions of CH2CHCO ! CH2CHCO = C2H3+CO 1.00E+14 0.000 27000.00 !Estimated CH2CHCO+H = C2H3CHO 1.00E+14 0.000 00.00 !Estimated!! Reactions of CH3CHOCH2 ! CH3CHOCH2 = CH3CH2CHO 1.840E+14 0.000 58500.00 !77FLO CH3CHOCH2 = C2H5+HCO 2.450E+13 0.000 58500.00 !94LIF/TAM CH3CHOCH2 = CH3+CH2CHO 2.450E+13 0.000 58800.00 !94LIF/TAM CH3CHOCH2 = CH3COCH3 1.010E+14 0.000 59900.00 !77FLO CH3CHOCH2 = CH3+CH3CO 4.540E+13 0.000 59900.00 !94LIF/TAM

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!! Reactions of iC3H7! iC3H7+H(+M) = C3H8(+M) 2.40E+13 0.00 0.0 !88TSA LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!iC3H7+H = CH3+C2H5 5.90E+23 -2.81 10009.0 !88TSA RRKM 0.1 atm iC3H7+H = CH3+C2H5 1.40E+28 -3.94 15916.0 !88TSA RRKM 1 atm!iC3H7+H = CH3+C2H5 4.00E+24 -2.83 17542.0 !88TSA RRKM 10 atm! iC3H7+H = C3H6+H2 3.20E+12 0.00 0.0 !88TSA iC3H7+O = CH3CHO+CH3 9.60E+13 0.00 0.0 !88TSA iC3H7+OH = C3H6+H2O 2.40E+13 0.00 0.0 !88TSA iC3H7+O2 = C3H6+HO2 1.30E+11 0.00 0.0 !88TSA iC3H7+HO2 = CH3CHO+CH3+OH 2.40E+13 0.00 0.0 !88TSA iC3H7+HCO = C3H8+CO 1.20E+14 0.00 0.0 !88TSA iC3H7+CH3 = CH4 + C3H6 2.20E+14 -0.68 0.0 !88TSA!! Reactions of nC3H7! nC3H7+H(+M) = C3H8(+M) 3.60E+13 0.00 0.0 !88TSA LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!nC3H7+H = C2H5+CH3 3.40E+18 -1.33 5386.0 !88TSA RRKM 0.1 atm nC3H7+H = C2H5+CH3 3.70E+24 -2.92 12505.0 !88TSA RRKM 1 atm!nC3H7+H = C2H5+CH3 3.10E+27 -3.59 19059.0 !88TSA RRKM 10 atm! nC3H7+H = C3H6+H2 1.80E+12 0.00 0.0 !88TSA nC3H7+O = C2H5+CH2O 9.60E+13 0.00 0.0 !88TSA nC3H7+OH = C3H6+H2O 2.40E+13 0.00 0.0 !88TSA nC3H7+O2 = C3H6+HO2 9.00E+10 0.00 0.0 !88TSA nC3H7+HO2 = C2H5+OH+CH2O 2.40E+13 0.00 0.0 !88TSA nC3H7+HCO = C3H8+CO 6.00E+13 0.00 0.0 !88TSA nC3H7+CH3 = CH4+C3H6 1.10E+13 0.00 0.0 !88TSA!! Reactions of C3H8! C3H8+H = H2+nC3H7 1.30E+06 2.54 6756.0 !88TSA C3H8+H = H2+iC3H7 1.30E+06 2.40 4471.0 !88TSA C3H8+O = nC3H7+OH 1.90E+05 2.68 3716.0 !88TSA C3H8+O = iC3H7+OH 4.76E+04 2.71 2106.0 !88TSA C3H8+OH = nC3H7+H2O 1.40E+03 2.66 527.0 !88TSA C3H8+OH = iC3H7+H2O 2.70E+04 2.39 393.0 !88TSA C3H8+O2 = nC3H7+HO2 4.00E+13 0.00 50930.0 !88TSA C3H8+O2 = iC3H7+HO2 4.00E+13 0.00 47590.0 !88TSA C3H8+HO2 = nC3H7+H2O2 6.11E+04 2.65 17496.0 !10HW Eval. C3H8+HO2 = iC3H7+H2O2 7.13E+03 2.77 14913.0 !10HW Eval. C3H8+CH3 = CH4+nC3H7 9.03E-01 3.65 7153.0 !88TSA C3H8+CH3 = CH4+iC3H7 1.51E+00 3.46 5480.0 !88TSA !! Reactions of C4H2!!C4H2 + H = nC4H3 1.70E+49 -11.67 12804.0 ! 0.026 atm RRKM WAN/FRE!C4H2 + H = nC4H3 3.30E+50 -11.80 15010.0 ! 0.118 atm RRKM WAN/FRE C4H2 + H = nC4H3 1.10E+42 -8.72 15300.0 ! 1 atm RRKM WAN/FRE!!C4H2 + H = iC4H3 4.30E+45 -10.15 13250.0 ! 0.026 atm RRKM WAN/FRE!C4H2 + H = iC4H3 2.60E+46 -10.15 15500.0 ! 0.118 atm RRKM WAN/FRE C4H2 + H = iC4H3 1.10E+30 -4.92 10800.0 ! 1 atm RRKM WAN/FRE! C4H2+OH = H2C4O+H 6.60E+12 0.0 -410. !84PER C4H2+C2H = C6H2+H 9.60E+13 0.0 0. != C2H2 + C2H!!C4H2 + C2H = C6H3 1.10E+30 -6.30 2790.0 ! 0.026 atm RRKM WAN/FRE

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!C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! 0.118 atm RRKM WAN/FRE C4H2 + C2H = C6H3 4.50E+37 -7.68 7100.0 ! 1 atm RRKM WAN/FRE!! Reactions of H2C4O! H2C4O+H = C2H2+HCCO 5.00E+13 0.0 3000. !92MIL/MEL H2C4O+OH = CH2CO+HCCO 1.00E+07 2.0 2000. !92MIL/MEL!! Reactions of nC4H3!!nC4H3 = iC4H3 3.70E+61 -15.81 54890.0 ! 0.026 atm RRKM WAN/FRE!nC4H3 = iC4H3 1.00E+51 -12.45 51000.0 ! 0.118 atm RRKM WAN/FRE nC4H3 = iC4H3 4.10E+43 -9.49 53000.0 ! 1 atm RRKM WAN/FRE!!nC4H3 + H = iC4H3 + H 2.40E+11 0.79 2410.0 ! 0.026 atm RRKM WAN/FRE!nC4H3 + H = iC4H3 + H 9.20E+11 0.63 2990.0 ! 0.118 atm RRKM WAN/FRE nC4H3 + H = iC4H3 + H 2.50E+20 -1.67 10800.0 ! 1 atm RRKM WAN/FRE!!nC4H3 + H = C2H2 + H2CC 1.60E+19 -1.60 2220.0 ! 0.026 atm RRKM WAN/FRE!nC4H3 + H = C2H2 + H2CC 1.30E+20 -1.85 2960.0 ! 0.118 atm RRKM WAN/FRE nC4H3 + H = C2H2 + H2CC 6.30E+25 -3.34 10014.0 ! 1 atm RRKM WAN/FRE! !nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 0.026 atm RRKM WAN/FRE!nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 0.118 atm RRKM WAN/FRE nC4H3 + H = C4H4 2.00E+47 -10.26 13070.0 ! 1 atm RRKM WAN/FRE! nC4H3+H = C4H2+H2 3.00E+13 0.00 0. != 0.5*C2H3+H nC4H3+OH = C4H2+H2O 2.00E+12 0.00 0. != 0.5*C2H3+OH!!nC4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 0.013 atm RRKM WAN/FRE!nC4H3 + C2H2 = l-C6H4 + H 3.70E+16 -1.21 11100. ! 0.026 atm RRKM WAN/FRE!nC4H3 + C2H2 = l-C6H4 + H 1.80E+19 -1.95 13200. ! 0.118 atm RRKM WAN/FRE nC4H3 + C2H2 = l-C6H4 + H 2.50E+14 -0.56 10600. ! 1 atm RRKM WAN/FRE!nC4H3 + C2H2 = l-C6H4 + H 1.20E+17 -1.28 13700. ! 10 atm RRKM WAN/FRE! !nC4H3 + C2H2 = C6H5 1.40E+67 -17.42 23000. ! 0.013 atm RRKM WAN/FRE!nC4H3 + C2H2 = C6H5 2.30E+68 -17.65 24400. ! 0.026 atm RRKM WAN/FRE!nC4H3 + C2H2 = C6H5 9.80E+68 -17.58 26500. ! 0.118 atm RRKM WAN/FRE nC4H3 + C2H2 = C6H5 9.60E+70 -17.77 31300. ! 1 atm RRKM WAN/FRE!nC4H3 + C2H2 = C6H5 1.90E+63 -15.25 30600. ! 10 atm RRKM WAN/FRE!!nC4H3 + C2H2 = o-C6H4 + H 9.20E+33 -6.57 15900. ! 0.013 atm RRKM WAN/FRE!nC4H3 + C2H2 = o-C6H4 + H 1.90E+36 -7.21 17900. ! 0.026 atm RRKM WAN/FRE!nC4H3 + C2H2 = o-C6H4 + H 3.50E+41 -8.63 23000. ! 0.118 atm RRKM WAN/FRE nC4H3 + C2H2 = o-C6H4 + H 6.90E+46 -10.01 30100. ! 1 atm RRKM WAN/FRE!nC4H3 + C2H2 = o-C6H4 + H 3.10E+49 -10.59 37700. ! 10 atm RRKM WAN/FRE!! Reactions of iC4H3!!iC4H3 + H = C2H2 + H2CC 2.40E+19 -1.60 2800.0 ! 0.026 atm RRKM WAN/FRE!iC4H3 + H = C2H2 + H2CC 3.70E+22 -2.50 5140.0 ! 0.118 atm RRKM WAN/FRE

26


iC4H3 + H = C2H2 + H2CC 2.80E+23 -2.55 10780.0 ! 1 atm RRKM WAN/FRE! !iC4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 0.026 atm RRKM WAN/FRE!iC4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 0.118 atm RRKM WAN/FRE iC4H3 + H = C4H4 3.40E+43 -9.01 12120.0 ! 1 atm RRKM WAN/FRE! iC4H3+H = C4H2+H2 6.00E+13 0.00 0. != C2H3+H iC4H3+OH = C4H2+H2O 4.00E+12 0.00 0. != C2H3+OH iC4H3+O2 = HCCO+CH2CO 7.86E+16 -1.80 0. !89SLA/BER!! Reactions of C4H4!!!C4H4 + H = nC4H5 1.20E+51 -12.57 12300. ! 0.013 atm RRKM WAN/FRE!C4H4 + H = nC4H5 4.20E+50 -12.34 12500. ! 0.026 atm RRKM WAN/FRE!C4H4 + H = nC4H5 1.10E+50 -11.94 13400. ! 0.118 atm RRKM WAN/FRE C4H4 + H = nC4H5 1.30E+51 -11.92 16500. ! 1 atm RRKM WAN/FRE!C4H4 + H = nC4H5 6.20E+45 -10.08 15800. ! 10 atm RRKM WAN/FRE! !C4H4 + H = iC4H5 6.10E+53 -13.19 14200. ! 0.013 atm RRKM WAN/FRE!C4H4 + H = iC4H5 9.60E+52 -12.85 14300. ! 0.026 atm RRKM WAN/FRE!C4H4 + H = iC4H5 2.10E+52 -12.44 15500. ! 0.118 atm RRKM WAN/FRE C4H4 + H = iC4H5 4.90E+51 -11.92 17700. ! 1 atm RRKM WAN/FRE!C4H4 + H = iC4H5 1.50E+48 -10.58 18800. ! 10 atm RRKM WAN/FRE! C4H4+H = nC4H3+H2 6.65E+05 2.53 12240. !97WAN/FRE C4H4+H = iC4H3+H2 3.33E+05 2.53 9240. !97WAN/FRE C4H4+OH = nC4H3+H2O 3.10E+07 2.0 3430. !97WAN/FRE C4H4+OH = iC4H3+H2O 1.55E+07 2.0 430. !97WAN/FRE C4H4+O = C3H3+HCO 6.00E+08 1.45 -860. != C4H6+O C4H4+C2H = l-C6H4+H 1.20E+13 0.0 0. != C2H+C2H4!! Reactions of nC4H5!!nC4H5 = iC4H5 2.40E+60 -16.08 47500. ! 0.013 atm RRKM WAN/FRE!nC4H5 = iC4H5 1.30E+62 -16.38 49600. ! 0.026 atm RRKM WAN/FRE!nC4H5 = iC4H5 4.90E+66 -17.26 55400. ! 0.118 atm RRKM WAN/FRE nC4H5 = iC4H5 1.50E+67 -16.89 59100. ! 1 atm RRKM WAN/FRE!nC4H5 = iC4H5 2.00E+60 -14.46 58600. ! 10 atm RRKM WAN/FRE!!nC4H5 + H = iC4H5 + H 1.00E+36 -6.26 17486. ! RRKM 0.026 atm WAN/FRE!nC4H5 + H = iC4H5 + H 1.00E+34 -5.61 18476. ! RRKM 0.118 atm WAN/FRE nC4H5 + H = iC4H5 + H 3.10E+26 -3.35 17423. ! RRKM 1 atm WAN/FRE! nC4H5+H = C4H4+H2 1.50E+13 0.00 0. !97WAN/FRE nC4H5+OH = C4H4+H2O 2.00E+12 0.00 0. !97WAN/FRE nC4H5+HCO = C4H6+CO 5.00E+12 0.0 0. !97WAN/FRE nC4H5+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. !97WAN/FRE nC4H5+H2O2 = C4H6+HO2 1.21E+10 0.0 -596. !97WAN/FRE nC4H5+HO2 = C4H6+O2 6.00E+11 0.0 0. !Estimated nC4H5+O2 = CH2CHCHCHO+O 3.00E+11 0.29 11. != C2H3+O2=>CH2CHO+O nC4H5+O2 = HCO+C2H3CHO 9.20E+16 -1.39 1010. != C2H3+O2=>HCO+CH2O!!nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 0.013 atm RRKM WAN/FRE!nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 0.026 atm RRKM WAN/FRE

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!nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 0.118 atm RRKM WAN/FRE nC4H5 + C2H2 = C6H6 + H 1.60E+16 -1.33 5400. ! 1 atm RRKM WAN/FRE!nC4H5 + C2H2 = C6H6 + H 1.60E+18 -1.88 7400. ! 10 atm RRKM WAN/FRE! nC4H5+C2H3 = C6H6+H2 1.84E-13 7.07 -3611. !89WES/DEA!nC4H5+C4H4 =C6H5C2H3+H 3.16E+11 0.0 600. !84COL/BIT!! Reactions of iC4H5! iC4H5+H = C4H4+H2 3.0E+13 0.00 0. !97WAN/FRE iC4H5+H = C3H3+CH3 2.00E+13 0.0 2000. !Estimated iC4H5+OH = C4H4+H2O 4.0E+12 0.00 0. !97WAN/FRE iC4H5+HCO = C4H6+CO 5.00E+12 0.0 0. !97WAN/FRE iC4H5+HO2 = C4H6+O2 6.000E+11 0.00 0. !Estimated iC4H5+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. !97WAN/FRE iC4H5+H2O2 = C4H6+HO2 1.21E+10 0.000 -596. !97WAN/FRE iC4H5+O2 = CH2CO+CH2CHO 2.16E+10 0.00 2500. != C4H5-2+O2!iC4H5+C4H4 =C6H5C2H3+H 5.000E+14 0.0 25000. !Estimated!! Reactions of C4H5-2! C4H5-2 = iC4H5 1.5E+67 -16.89 59100. != nC4H5=>iC4H5 iC4H5+H = C4H5-2+H 3.1E+26 -3.35 17423. != nC4H5+H=>iC4H5+H C4H5-2+HO2 = OH+C2H2+CH3CO 8.00E+11 0.0 0. !Estimated C4H5-2+O2 = CH3CO+CH2CO 2.16E+10 0.00 2500. !92SLA/BEN C4H5-2+C2H2 = C6H6+H 5.00E+14 0.00 25000. !Estimated C4H5-2+C2H4 = C5H6+CH3 5.00E+14 0.000 25000. !Estimated!! Reactions of 1,3-C4H6!!C4H6 = iC4H5 + H 8.20E+51 -10.92 118409. ! RRKM 0.026 atm WAN/FRE!C4H6 = iC4H5 + H 3.30E+45 -8.95 115934. ! RRKM 0.118 atm WAN/FRE C4H6 = iC4H5 + H 5.70E+36 -6.27 112353. ! RRKM 1 atm WAN/FRE!!C4H6 = nC4H5 + H 3.50E+61 -13.87 129677. ! RRKM 0.026 atm WAN/FRE!C4H6 = nC4H5 + H 8.50E+54 -11.78 127472. ! RRKM 0.118 atm WAN/FRE C4H6 = nC4H5 + H 5.30E+44 -8.62 123608. ! RRKM 1 atm WAN/FRE! C4H6 = C4H4+H2 2.50E+15 0.0 94700. !96HID/HIG C4H6+H = nC4H5+H2 1.33E+06 2.53 12240. != C2H4+H C4H6+H = iC4H5+H2 6.65E+05 2.53 9240. !Estimated!!C2H4 + C2H3 = C4H6 + H 7.40E+14 -0.66 8420.0 ! 0.026 atm RRKM WAN/FRE!C2H4 + C2H3 = C4H6 + H 1.90E+17 -1.32 10600.0 ! 0.118 atm RRKM WAN/FRE C4H6+H = C2H4+C2H3 1.46E+30 -4.34 21647. !97WAN/FRE 1 atm!C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877. !97WAN/FRE 10 atm! C4H6+H = pC3H4+CH3 2.00E+12 0.0 7000. !Estimated C4H6+H = aC3H4+CH3 2.00E+12 0.0 7000. !Estimated C4H6+O = nC4H5+OH 0.75E+07 1.90 3740. != C2h4+O C4H6+O = iC4H5+OH 0.75E+07 1.90 3740. != C2h4+O C4H6+O = CH3CHCHCO+H 1.5E+08 1.45 -860. !93ADU/FON# C4H6+O = CH2CHCHCHO+H 4.5E+08 1.45 -860. !93ADU/FON# C4H6+OH = nC4H5+H2O 6.20E+06 2.0 3430. !88LIU/MUL C4H6+OH = iC4H5+H2O 3.10E+06 2.0 430. !Estimated C4H6+HO2 = C4H6O25+OH 1.20E+12 0.0 14000. !Estimated C4H6+HO2 = C2H3CHOCH2+OH 4.80E+12 0.0 14000. !Estimated C4H6+CH3 = nC4H5+CH4 2.00E+14 0.0 22800. !96HID/HIG C4H6+CH3 = iC4H5+CH4 1.00E+14 0.0 19800. !96HID/HIG C4H6+C2H3 = nC4H5+C2H4 5.00E+13 0.0 22800. !96HID/HIG C4H6+C2H3 = iC4H5+C2H4 2.50E+13 0.0 19800. !96HID/HIG C4H6+C3H3 = nC4H5+aC3H4 1.00E+13 0.0 22500. !96HID/HIG C4H6+C3H3 = iC4H5+aC3H4 0.50E+13 0.0 19500. !96HID/HIG C4H6+aC3H5 = nC4H5+C3H6 1.00E+13 0.0 22500. !Estimated

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C4H6+aC3H5 = iC4H5+C3H6 0.50E+13 0.0 19500. !Estimated C4H6+C2H3 = C6H6+H2+H 5.62E+11 0.0 3240. !95LEU/LIN!! Reactions of 1,2-C4H6! C4H612 = iC4H5+H 4.20E+15 0.0 92600. !95LEU/LIN C4H612+H = C4H6+H 2.00E+13 0.0 4000. !Estimated C4H612+H = iC4H5+H2 1.70E+05 2.5 2490. != C3H6+H C4H612+H = aC3H4+CH3 2.00E+13 0.0 2000. !97WAN/FRE C4H612+H = pC3H4+CH3 2.00E+13 0.0 2000. !97WAN/FRE C4H612+CH3 = iC4H5+CH4 7.00E+13 0.0 18500. !88KER/SIN C4H612+O = CH2CO+C2H4 1.20E+08 1.65 327. != C3H6+O C4H612+O = iC4H5+OH 1.80E+11 0.70 5880. != C3H6+O C4H612+OH = iC4H5+H2O 3.10E+06 2.00 -298. != C3H6+OH C4H612 = C4H6 3.00E+13 0.0 65000. !96HID/HIG!! Reactions of C4H6-2! C4H6-2 = C4H6 3.00E+13 0.000 65000. !96HID/HIG C4H6-2 = C4H612 3.00E+13 0.000 67000. !96HID/HIG C4H6-2+H = C4H612+H 2.00E+13 0.0 4000. !Estimated C4H6-2+H = C4H5-2+H2 3.40E+05 2.5 2490. != C3H6+H C4H6-2+H = CH3+pC3H4 2.60E+5 2.500 1000. !96HID/HIG C4H6-2 = H+C4H5-2 5.00E+15 0.000 87300. !96HID/HIG C4H6-2+CH3 = C4H5-2+CH4 1.40E+14 0.0 18500. !Estimated!! Reactions of C4H6O isomers! C2H3CHOCH2 = C4H6O23 2.00E+14 0.0 50600. !76CRA/LUT C4H6O23 = CH3CHCHCHO 1.95E+13 0.0 49400. !89LIF/BID C4H6O23 = C2H4+CH2CO 5.75E+15 0.0 69300. !89LIF/BID C4H6O23 = C2H2+CH2OCH2 1.00E+16 0.0 75800. !89LIF/BID C4H6O25 = C4H4O+H2 5.30E+12 0.0 48500. !86LIF/BID1!! Reactions of C4H4O! C4H4O = CO+pC3H4 1.78E+15 0.0 77500. !86LIF/BID2 C4H4O = C2H2+CH2CO 5.01E+14 0.0 77500. !86LIF/BID2!! Reactions of CH3CHCHCHO! CH3CHCHCHO = C3H6+CO 3.90E+14 0.0 69000. != HCCCHO=>C2H2+CO CH3CHCHCHO+H = CH2CHCHCHO+H2 1.70E+5 2.5 2490. != C3H6+H=>aC3H5+H2 CH3CHCHCHO+H = CH3CHCHCO+H2 1.00E+5 2.5 2490. !Estimated CH3CHCHCHO+H = CH3+C2H3CHO 4.00E+21 -2.390 11180. != C3H6+H=>C2H4+CH3 CH3CHCHCHO+H = C3H6+HCO 4.00E+21 -2.390 11180. != C3H6+H=>C2H4+CH3 CH3CHCHCHO+CH3 = CH2CHCHCHO+CH4 2.10E+00 3.50 5675. != C3H6+CH3=>aC3H5+CH4 CH3CHCHCHO+CH3 = CH3CHCHCO+CH4 1.10E+00 3.50 5675. !Estimated CH3CHCHCHO+C2H3 = CH2CHCHCHO+C2H4 2.21E+00 3.50 4682. !=C3H6+C2H3=>aC3H5+C2H4 CH3CHCHCHO+C2H3 = CH3CHCHCO+C2H4 1.11E+00 3.50 4682. !Estimated!! Reactions of CH3CHCHCO! CH3CHCHCO = CH3CHCH+CO 1.00E+14 0.0 30000. !Estimated CH3CHCHCO+H = CH3CHCHCHO 1.00E+14 0.0 00. !Estimated!! Reactions of CH2CHCHCHO! CH2CHCHCHO = aC3H5+CO 1.00E+14 0.0 25000. !Estimated CH2CHCHCHO+H = CH3CHCHCHO 1.00E+14 0.0 00. !Estimated!! Reactions of C4H7! C4H7 = C4H6+H 2.48E+53 -12.30 52000.0 !97WAN/FRE 1 atm!C4H7 = C4H6+H 1.85E+48 -10.50 51770.0 !97WAN/FRE 10 atm! C4H7+H(+M) = C4H81(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 /

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H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H7+H = CH3+aC3H5 2.00E+21 -2.00 11000.0 !Estimated C4H7+H = C4H6+H2 1.80E+12 0.00 0.0 != nC3H7+H C4H7+O2 = C4H6+HO2 1.00E+11 0.00 0.0 !Estimated C4H7+HO2 = CH2O+OH+aC3H5 2.40E+13 0.00 0.0 != nC3H7+HO2 C4H7+HCO = C4H81+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C4H7+CH3 = C4H6+CH4 1.10E+13 0.00 0.0 != nC3H7+CH3!! Reaction of iC4H7 2-methylpropen-3-yl ! iC4H7+H(+M) = iC4H8(+M) 2.00E+14 0.00 0.0 ! =(aC3H5+H) TS5 600cm-1 LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!iC4H7+H = CH3CCH2+CH3 2.20E+51 -9.98 37730.0 ! =(aC3H5+H) TS5 0.1 atm iC4H7+H = CH3CCH2+CH3 2.60E+45 -8.19 37890.0 ! =(aC3H5+H) TS5 1 atm!iC4H7+H = CH3CCH2+CH3 3.40E+32 -4.46 33760.0 ! =(aC3H5+H) TS5 10 atm! iC4H7+O = CH2O+CH3CCH2 9.00E+13 0.00 0.0 ! Estimated iC4H7+HO2 = CH3CCH2+CH2O+OH 4.00E+12 0.00 0.0 ! Estimated !!! Reactions of 1-butene! C4H81+H(+M) = pC4H9(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) TS5 600 cm-1 LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H81+H(+M) = sC4H9(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) TS5 600 cm-1 LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ ! C4H81+H = C2H4+C2H5 1.60E+22 -2.39 11180.0 != C3H6+H C4H81+H = C3H6+CH3 3.20E+22 -2.39 11180.0 !Estimated C4H81+H = C4H7+H2 6.50E+05 2.54 6756.0 != (C3H8+H)/2 C4H81+O = nC3H7+HCO 3.30E+08 1.45 -402.0 !91KO/ADU C4H81+O = C4H7+OH 1.50E+13 0.00 5760.0 !91KO/ADU duplicate C4H81+O = C4H7+OH 2.60E+13 0.00 4470.0 !91KO/ADU duplicate C4H81+OH = C4H7+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C4H81+O2 = C4H7+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C4H81+HO2 = C4H7+H2O2 1.00E+12 0.00 14340.0 !89WAL C4H81+CH3 = C4H7+CH4 4.50E-01 3.65 7153.0 !=(C3H8+CH3)!! Reactions of 2-butene! C4H82+H(+M) = sC4H9(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H=iC3H7) TS5 600cm-1 LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H82+H = C4H7+H2 3.40E+05 2.50 2490.0 ! =(C3H6+H)*2 TS5 k(a) C4H82+O = C2H4+CH3CHO 2.40E+08 1.65 327.0 ! =(C3H6+O)*2 TS5 k(a+b) C4H82+OH = C4H7+H2O 6.20E+06 2.00 -298.0 ! =(C3H6+OH)*2 TS5 C4H82+O2 = C4H7+HO2 5.00E+13 0.00 53300.0 ! Estimated C4H82+HO2 = C4H7+H2O2 1.42E+04 2.77 14913.0 ! =(C3H6+HO2)*2 TS5 C4H82+CH3 = C4H7+CH4 4.40E+00 3.50 5675.0 ! =(C3H6+CH3)*2 TS5 k(c)!! Reactions of i-butene!

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iC4H8+H(+M) = iC4H9(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H=nC3H7) TS5 600 cm-1 LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ iC4H8+H = iC4H7+H2 1.20E+06 2.54 6760.0 ! =(iC4H10+H)*2/3 TS4!!iC4H8+H = C3H6+CH3 8.80E+16 -1.05 6461.0 ! =(iC4H8+H) TS5 0.1 atm iC4H8+H = C3H6+CH3 8.00E+21 -2.39 11180.0 ! =(iC4H8+H) TS5 1 atm!iC4H8+H = C3H6+CH3 3.30E+24 -3.04 15610.0 ! =(iC4H8+H) TS5 10 atm! iC4H8+O = CH3+CH3+CH2CO 1.20E+08 1.65 327.0 ! =(C3H6+O) TS5 iC4H8+O = iC3H7+HCO 3.50E+07 1.65 -972.0 ! =(C3H6+O) TS5 k(c) iC4H8+O = iC4H7+OH 2.90E+05 2.50 3640.0 ! =(iC4H10+O)*2/3 TS4 iC4H8+OH = iC4H7+H2O 1.50E+08 1.53 775.0 ! =(iC4H10+OH)*2/3 TS4 iC4H8+HO2 = iC4H7+H2O2 2.00E+04 2.55 15500.0 ! =(iC4H10+HO2)*2/3 TS4 iC4H8+O2 = iC4H7+HO2 2.70E+13 0.00 50900.0 ! =(iC4H10+O2)*2/3 TS4 iC4H8+CH3 = iC4H7+CH4 9.10E-01 3.65 7150.0 ! =(iC4H10+CH3)*2/3 TS4 !! Reactions of 1-butyl! C2H4+C2H5 = pC4H9 1.50E+11 0.00 7300.0 ! KP, P pC4H9+H(+M) = C4H10(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) TS3 600 cm-1 LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!pC4H9+H = C2H5+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) TS3 0.1 atm pC4H9+H = C2H5+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) TS3 1 atm!pC4H9+H = C2H5+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) TS3 10 atm! pC4H9+H = C4H81+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) TS4 pC4H9+O = nC3H7+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) TS3 ka+kb pC4H9+OH = C4H81+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) TS3 pC4H9+O2 = C4H81+HO2 2.70E+11 0.00 0.0 ! BB75 pC4H9+HO2 = nC3H7+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) TS3 ? pC4H9+HCO = C4H10+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) TS3 pC4H9+CH3 = C4H81+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) TS3!! Reactions of 2-butyl! C3H6+CH3(+M) = sC4H9(+M) 1.70E+11 0.00 7403.6 ! TS5 600cm-1 LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ sC4H9+H(+M) = C4H10(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) TS3 600 cm-1 LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!sC4H9+H = C2H5+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) TS3 0.1 atm sC4H9+H = C2H5+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) TS3 1 atm!sC4H9+H = C2H5+C2H5 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) TS3 10 atm! sC4H9+H = C4H81+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) TS3 sC4H9+H = C4H82+H2 2.10E+12 0.00 0.0 ! =(iC3H7+H)*2/3 TS3

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sC4H9+O = CH3CHO+C2H5 9.60E+13 0.00 0.0 ! =(iC3H7+O) TS3 ka+kb sC4H9+OH = C4H81+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) TS3 sC4H9+OH = C4H82+H2O 1.60E+13 0.00 0.0 ! =(iC3H7+OH)*2/3 TS3 sC4H9+O2 = C4H81+HO2 5.10E+10 0.00 0.0 ! BB75 sC4H9+O2 = C4H82+HO2 1.20E+11 0.00 0.0 ! BB75 sC4H9+HO2 = CH3CHO+C2H5+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) TS3 ? sC4H9+HCO = C4H10+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) TS3 sC4H9+CH3 = CH4+C4H81 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3) TS3 sC4H9+CH3 = CH4+C4H82 1.50E+14 -0.68 0.0 ! =(iC3H7+CH3)*2/3 TS3!! Reactions of i-butyl! C3H6+CH3(+M) = iC4H9(+M) 9.60E+10 0.00 8003.6 ! TS5 600cm-1 LOW / 1.30E+28 -4.27 2431.1 / TROE / 0.565 60000.0 534.2 3007.2 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ iC4H9+H(+M) = iC4H10(+M) 3.60E+13 0.00 0.0 ! TS4, 600cm-1 LOW / 3.27E+56 -11.74 6430.8 / TROE / 0.506 1266.6 1266.6 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!iC4H9+H = iC3H7+CH3 1.10E+32 -5.04 16760.0 ! TS4 eq 0.1 atm iC4H9+H = iC3H7+CH3 1.90E+35 -5.83 22470.0 ! TS4 eq 1 atm!iC4H9+H = iC3H7+CH3 1.35E+40 -7.02 31000.0 ! TS4 eq 10 atm! iC4H9+H = iC4H8+H2 9.00E+11 0.00 0.0 ! TS4 iC4H9+O = iC3H7+CH2O 9.60E+13 0.00 0.0 ! TS4 iC4H9+OH = iC4H8+H2O 1.20E+13 0.00 0.0 ! TS4 iC4H9+O2 = iC4H8+HO2 2.40E+10 0.00 0.0 ! TS4 iC4H9+HO2 = iC3H7+CH2O+OH 2.41E+13 0.00 0.0 ! TS4 ? iC4H9+HCO = iC4H10+CO 3.60E+13 0.00 0.0 ! TS4 iC4H9+CH3 = iC4H8+CH4 6.00E+12 -0.32 0.0 ! TS4!! Reactions of t-butyl! tC4H9(+M) = iC4H8+H(+M) 8.30E+13 0.00 38150.4 ! TS4 600cm-1 LOW / 1.90E+41 -7.36 36631.7 / TROE / 0.293 649.0 60000.0 3425.9 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ tC4H9+H(+M) = iC4H10(+M) 2.40E+13 0.00 0.0 ! TS4, 600cm-1 LOW / 1.47E+61 -12.94 8000.0 / TROE / 0.000 1456.4 1000.0 10000.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!tC4H9+H = iC3H7+CH3 2.80E+34 -5.69 20500.0 ! TS4 eq 0.1 atm!tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 1 atm!tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 10 atm! tC4H9+H = iC4H8+H2 5.42E+12 0.00 0.0 ! TS4 tC4H9+O = iC4H8+OH 1.80E+14 0.00 0.0 ! TS4 tC4H9+O = CH3COCH3+CH3 1.80E+14 0.00 0.0 ! TS4 tC4H9+OH = iC4H8+H2O 1.80E+13 0.00 0.0 ! TS4 tC4H9+O2 = iC4H8+HO2 4.80E+11 0.00 0.0 ! TS4 tC4H9+HO2 = CH3+CH3COCH3+OH 1.80E+13 0.00 0.0 ! TS4 tC4H9+HCO = iC4H10+CO 6.00E+13 0.00 0.0 ! TS4 tC4H9+CH3 = iC4H8+CH4 3.80E+15 -1.00 0.0 ! TS4! CH3COCH3+H = H2+CH2CO+CH3 1.30E+06 2.54 6756.0 ! =C3H8+H CH3COCH3+O = OH+CH2CO+CH3 1.90E+05 2.68 3716.0 ! =C3H8+O CH3COCH3+OH = H2O+CH2CO+CH3 3.20E+07 1.80 934.0 ! =C3H8+OH CH3+CH3CO = CH3COCH3 4.00E+15 -0.80 0.0 ! TS1 kinf!! Reactions of n-butane!! kinf : TS3 recommendation! ko: scaled such that Pr(nC3H7+CH3) = Pr(C2H5+CH3) 500cm-1! Fc: assumed equal to Fc(C2H5+CH3)! nC3H7+CH3(+M) = C4H10(+M) 1.93E+14 -0.32 0.0 !

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LOW / 2.68E+61 -13.24 6000.0 / TROE / 1.000 1000.0 1433.9 5328.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! kinf: -0.5 T power = CH3+C2H5, kinf(300K) = TS1 recommendation! ko: scaled such that Pr(C2H5+C2H5) = Pr(CH3+C2H5) at (T,P), 500 cm-1! Fc: assumed equal to Fc(CH3+C2H5)! C2H5+C2H5(+M) = C4H10(+M) 1.88E+14 -0.50 0.0 ! LOW / 2.61E+61 -13.42 6000.0 / TROE / 1.000 1000.0 1433.9 5328.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H10+H = pC4H9+H2 9.20E+05 2.54 6756.0 ! =(C3H8+H scaled to BBW at 753K) C4H10+H = sC4H9+H2 2.40E+06 2.40 4471.0 ! =(C3H8+H scaled to BBW at 753K) C4H10+O = pC4H9+OH 4.90E+06 2.40 5500.0 ! 86/CW C4H10+O = sC4H9+OH 4.30E+05 2.60 2580.0 ! 86/CW C4H10+OH = pC4H9+H2O 3.30E+07 1.80 954.0 ! 91Coh C4H10+OH = sC4H9+H2O 5.40E+06 2.00 -596.0 ! 91Coh C4H10+O2 = pC4H9+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) TS3 C4H10+O2 = sC4H9+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 TS3 C4H10+HO2 = pC4H9+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. C4H10+HO2 = sC4H9+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 TS3 C4H10+CH3 = pC4H9+CH4 9.03E-01 3.65 7153.0 ! =(C3H8+CH3) TS3 see notes C4H10+CH3 = sC4H9+CH4 3.00E+00 3.46 5480.0 ! =(C3H8+CH3)*2 TS3 see notes!! Reactions of i-butane! iC3H7+CH3(+M) = iC4H10(+M) 1.40E+15 -0.68 0.0 ! TS4, 600cm-1 LOW / 4.16E+61 -13.33 3903.4 / TROE / 0.931 60000.0 1265.3 5469.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ iC4H10+H = iC4H9+H2 1.80E+06 2.54 6760.0 ! TS4 iC4H10+H = tC4H9+H2 6.00E+05 2.40 2580.0 ! TS4 iC4H10+O = iC4H9+OH 4.30E+05 2.50 3640.0 ! TS4 iC4H10+O = tC4H9+OH 1.57E+05 2.50 1110.0 ! TS4 iC4H10+OH = iC4H9+H2O 2.30E+08 1.53 775.0 ! TS4 iC4H10+OH = tC4H9+H2O 5.73E+10 0.51 64.0 ! TS4 iC4H10+HO2 = iC4H9+H2O2 3.00E+04 2.55 15500.0 ! TS4 iC4H10+HO2 = tC4H9+H2O2 1.24E+03 2.77 10500.0 ! 10HW EVAL. iC4H10+O2 = iC4H9+HO2 4.00E+13 0.00 50900.0 ! TS4 iC4H10+O2 = tC4H9+HO2 4.00E+13 0.00 44000.0 ! TS4 iC4H10+CH3 = iC4H9+CH4 1.36E+00 3.65 7150.0 ! TS4 iC4H10+CH3 = tC4H9+CH4 9.00E-01 3.46 4600.0 ! TS4!! Reactions of C6H2!!C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! 0.026 atm 97WAN/FRE!C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! 0.118 atm 97WAN/FRE C6H2 + H = C6H3 1.10E+30 -4.92 10800.0 ! 1 atm 97WAN/FRE!! Reactions of C6H3!!C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! 0.026 atm RRKM 97WAN/FRE!C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! 0.118 atm RRKM 97WAN/FRE C6H3 + H = C4H2 + C2H2 2.80E+23 -2.55 10780.0 ! 1 atm RRKM 97WAN/FRE!!C6H3 + H = l-C6H4 4.20E+44 -10.27 7890.0 ! 0.026 atm RRKM 97WAN/FRE!C6H3 + H = l-C6H4 5.30E+46 -10.68 9270.0 ! 0.118 atm RRKM 97WAN/FRE

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C6H3 + H = l-C6H4 3.40E+43 -9.01 12120.0 ! 1 atm RRKM 97WAN/FRE! C6H3+H = C6H2+H2 3.00E+13 0.00 0.0 !97WAN/FRE C6H3+OH = C6H2+H2O 4.00E+12 0.00 0.0 !97WAN/FRE!!l-C6H4 + H = C6H5 4.40E+74 -19.09 25800. ! 0.013 atm RRKM 97WAN/FRE!l-C6H4 + H = C6H5 3.60E+77 -20.09 28100. ! 0.026 atm RRKM 97WAN/FRE!l-C6H4 + H = C6H5 4.70E+78 -20.10 29500. ! 0.118 atm RRKM 97WAN/FRE l-C6H4 + H = C6H5 1.70E+78 -19.72 31400. ! 1 atm RRKM 97WAN/FRE!l-C6H4 + H = C6H5 3.90E+69 -16.63 34100. ! 10 atm RRKM 97WAN/FRE! !l-C6H4 + H = o-C6H4+ H 8.70E+45 -9.61 22300. ! 0.013 atm RRKM 97WAN/FRE!l-C6H4 + H = o-C6H4+ H 2.20E+47 -9.98 24000. ! 0.026 atm RRKM 97WAN/FRE!l-C6H4 + H = o-C6H4+ H 9.70E+48 -10.37 27000. ! 0.118 atm RRKM 97WAN/FRE l-C6H4 + H = o-C6H4+ H 1.40E+54 -11.70 34500. ! 1 atm RRKM 97WAN/FRE!l-C6H4 + H = o-C6H4+ H 5.70E+55 -11.98 41900. ! 10 atm RRKM 97WAN/FRE! l-C6H4 + H = C6H3 + H2 1.330E+06 2.530 9240.00 ! = C4H4+H l-C6H4 + OH = C6H3 + H2O 3.100E+06 2.000 430.00 ! see notes!!C4H2 + C2H2 = o-C6H4 1.40E+07 1.453 25407 ! kinf 300-2500 K, 83 kcal/mol, rot C4H2 + C2H2 = o-C6H4 5.00E+78 -19.31 67920. ! 5 atm! o-C6H4 + OH = CO + C5H5 1.00E+13 0.00 0. ! Estimated!!*****************************************************************************!! The following is the ring destruction sybmodel!!*****************************************************************************!! Reactions of toluene (C6H5CH3)! C6H5 + CH3 = C6H5CH3 1.380E+13 0.000 46.0 ! 99-TOK-LIN (added 5/2) C6H5CH3 + O2 = C6H5CH2 + HO2 3.000E+14 0.000 42992.00 ! 98-ENG-FIT C6H5CH3 + OH = C6H5CH2 + H2O 1.620E+13 0.000 2770.00 ! 05-VAS-DAV C6H5CH3 + OH = C6H4CH3 + H2O 1.333E+08 1.420 1450.00 ! 5/6 * c6h6+oh C6H5CH3 + H = C6H5CH2 + H2 1.259E+14 0.000 8359.00 ! 90-HIP-REI C6H5CH3 + H = C6H6 + CH3 1.930E+06 2.170 4163.00 ! 01-TOK-LIN (added 5/2) C6H5CH3 + O = OC6H4CH3 + H 2.600E+13 0.000 3795.00 ! 82-NIC-GUM C6H5CH3 + CH3 = C6H5CH2 + CH4 3.160E+11 0.000 9500.00 ! 76-KER-PAR C6H5CH3 + C6H5 = C6H5CH2 + C6H6 2.103E+12 0.000 4400.00 ! 88-FAH-STE C6H5CH3 + HO2 = C6H5CH2 + H2O2 3.975E+11 0.000 14069.00 ! 94-BAULCH C6H5CH3 + HO2 = C6H4CH3 + H2O2 5.420E+12 0.000 28810.00 ! 94-BAULCH!! Reactions of benzyl radical (C6H5CH2)! C6H5CH2 + H (+M) = C6H5CH3 (+M) 1.000E+14 0.000 0.00 ! kinf (assumed, reduced from 2.6E14) LOW /1.100E+103 -24.63 14590.00 / ! k0 (RRKM) TROE /0.431 383. 152. 4730. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C6H5CH2 + H = C6H5 + CH3 1.500E+66 -13.940 64580.00 ! RRKM at 1 atm, C6H5CH2 + O = C6H5CHO + H 4.000E+14 0.000 0.00 ! (90a-HIP-REI) C6H5CH2 + OH = C6H5CH2OH 2.000E+13 0.000 0.00 ! 90a-HIP-REI C6H5CH2 + HO2 = C6H5CHO + H + OH 5.000E+12 0.000 0.00 ! 90a-HIP-REI C6H5CH2 + C6H5OH = C6H5CH3 + C6H5O 1.050E+11 0.000 9500.00 ! 92-EMD-BRE, est.

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C6H5CH2 + HOC6H4CH3 = C6H5CH3 + OC6H4CH3 1.050E+11 0.000 9500.00 ! 92-EMD-BRE, est.!! Reactions of benzyl alcohol (C6H5CH2OH)! C6H5CH2OH + OH = C6H5CHO + H2O + H 5.000E+12 0.000 0.00 ! 90a-HIP-REI C6H5CH2OH + H = C6H5CHO + H2 + H 8.000E+13 0.000 8235.00 ! 92-EMD-BRE, est. C6H5CH2OH + H = C6H6 + CH2OH 1.200E+13 0.000 5148.00 ! 92-EMD-BRE, est. C6H5CH2OH + C6H5 = C6H5CHO + C6H6 + H 1.400E+12 0.000 4400.00 ! 92-EMD-BRE, est.!! Reactions of benzaldehyde (C6H5CHO)! C6H5 + HCO = C6H5CHO 1.000E+13 0.000 0.00 ! Est. C6H5CHO = C6H5CO + H 3.980E+15 0.000 86900.00 ! 86-GRE,Eamodified C6H5CHO + O2 = C6H5CO + HO2 1.020E+13 0.000 38950.00 ! est. Tsang C6H5CHO + OH = C6H5CO + H2O 2.350E+10 0.730 -1110.00 ! est.,(CH3CHO+OH) C6H5CHO + H = C6H5CO + H2 4.100E+09 1.160 2400.00 ! est.,(CH3CHO+H). C6H5CHO + H = C6H6 + HCO 1.930E+06 2.170 4163.00 ! est.,(C6H5CH3 + H = C6H6 + CH3) C6H5CHO + O = C6H5CO + OH 5.800E+12 0.000 1800.00 ! est.,(CH3CHO+O) C6H5CHO + C6H5CH2 = C6H5CO + C6H5CH3 2.000E-06 5.600 2460.00 ! est.(C6H5CHO + CH3) C6H5CHO + CH3 = C6H5CO + CH4 2.000E-06 5.600 2460.00 ! est.(CH3CHO+CH3). C6H5CHO + C6H5 = C6H5CO + C6H6 2.103E+12 0.000 4400.00 ! est.(C6H5CH3+C6H5) C6H5CO + H2O2 = C6H5CHO + HO2 1.800E+11 0.000 8226.00 ! est.(CH3CO+H2O2 = CH3CHO+HO2)!! Reactions of cresoxy radical (OC6H4CH3)! OC6H4CH3 + H (+M) = HOC6H4CH3 (+M) 1.000E+14 0.000 0.00 ! Estimated (C6H5O + H -> C6H5OH) / 2.5 LOW / 4.000E+93 -21.840 13880.0 / ! 96-DAV-WAN, 97-WAN-FRE TROE / 0.043 304.2 60000. 5896.4 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ OC6H4CH3 + H = C6H5O + CH3 1.930E+06 2.170 4163.00 ! est, =(C6H5CH3+H=C6H6+CH3) OC6H4CH3 + O = C6H4O2 + CH3 8.000E+13 0.000 0.00 ! est.!! Reactions of cresol (HOC6H5CH3)! HOC6H4CH3 + OH = OC6H4CH3 + H2O 6.000E+12 0.000 0.00 ! 88-HE-MAL HOC6H4CH3 + H = OC6H4CH3 + H2 1.150E+14 0.000 12400.00 ! 88-HE-MAL HOC6H4CH3 + H = C6H5CH3 + OH 2.210E+13 0.000 7910.00 ! 88-HE-MAL HOC6H4CH3 + H = C6H5OH + CH3 1.200E+13 0.000 5148.00 ! 92-EMD-BRE, est.!! Reaction of benzoyl radical (C6H5CO)! C6H5CO = C6H5 + CO 5.270E+14 0.000 29013.00 ! 00-NAM-LIN (rep 5/1)!! Reactions of benzene (C6H6)! C6H5 + H (+M) = C6H6 (+M) 1.000E+14 0.000 0.00 ! LOW / 6.600E+75 -16.300 7000.00 /! (HW, RRKM) TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/! C6H6 + OH = C6H5 + H2O 3.985E+05 2.286 1058.00 ! Fit,AJ C6H6 + OH = C6H5OH + H 1.300E+13 0.000 10600.00 ! 92BAU/COB C6H6 + O = C6H5O + H 1.390E+13 0.000 4910.00 ! 50% split 82-NIC-GUM C6H6 + O = C5H5 + HCO 1.390E+13 0.000 4530.00 ! 50% split based on McKinnon C6H5 + H2 = C6H6 + H 5.707E+04 2.430 6273.00 ! 97-MEB-LIN!! Reactions of phenyl radical (C6H5)! C6H5 (+M) = o-C6H4 + H (+M) 4.300E+12 0.616 77313. ! RRKM 00-HAI-FRE LOW/ 1.000E+84 -18.866 90064 / TROE/ 0.902 696. 358. 3856. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/!

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C6H5 + H = o-C6H4 + H2 2.000E+11 1.100 24500.00 ! 01-MEB-LIN 1 atm C6H5 + O2 = C6H5O + O 2.600E+13 0.000 6120.00 ! 94-FRA-HER C6H5 + O2 = C6H4O2 + H 3.000E+13 0.000 8980.00 ! 94-FRA-HER C6H5 + O = C5H5 + CO 1.000E+14 0.000 0.00 ! 94-FRA-HER C6H5 + OH = C6H5O + H 3.000E+13 0.000 0.00 ! Est. C6H5 + HO2 = C6H5O + OH 3.000E+13 0.000 0.00 ! Est. C6H5 + HO2 = C6H6 + O2 1.000E+12 0.000 0.00 ! Estimated, 10/01 C6H5 + CH4 = C6H6 + CH3 3.890E-03 4.570 5256.00 ! 99-TOK-LIN (added 5/1) C6H5 + C2H6 = C6H6 + C2H5 2.100E+11 0.000 4443.00 ! 01-PAR-LIN (added 5/2) C6H5 + CH2O = C6H6 + HCO 8.550E+04 2.190 38.00 ! 00-CHO-LIN (added 5/1)!!C6H5 + C6H5 = BIPHENYL 3.800E+31 -5.750 7950.00 ! 97-WAN-FRE, 0.026 atm!C6H5 + C6H5 = BIPHENYL 6.100E+25 -4.000 5590.00 ! 97-WAN-FRE, 0.118 atm!C6H5 + C6H5 = BIPHENYL 2.000E+19 -2.050 2900.00 ! 97-WAN-FRE, 1 atm!C6H6 + C6H5 = BIPHENYL+H 5.600E+12 -0.074 7550.00 ! 97-WAN-FRE, 0.026 atm!C6H6 + C6H5 = BIPHENYL+H 1.500E+14 -0.450 8915.00 ! 97-WAN-FRE, 0.118 atm!C6H6 + C6H5 = BIPHENYL+H 1.100E+23 -2.920 15890.00 ! 97-WAN-FRE, 1 atm!! Reactions of benzoquinone (p-C6H4O2)! C6H4O2 = C5H4O + CO 7.400E+11 0.000 59000.00 ! 94-FRA-HER C6H4O2 + H = CO + C5H5O(1,3) 4.300E+09 1.450 3900.00 ! est. HW k = kinf[C6H6 + H] C6H4O2 + O = 2CO + C2H2 + CH2CO 3.000E+13 0.000 5000.00 ! est. HW, ??!! Reactions of phenoxy radical (C6H5O)! C6H5O + H = C5H5 + HCO 1.000E+13 0.000 12000.00 ! added 9/25 C6H5O + H = C5H6 + CO 5.000E+13 0.000 0.00 ! added 9/25 C6H5O = CO + C5H5 3.760E+54 -12.060 72800.00 ! DAVIS, RRKM 1 atm (Ea reduced by 1.5 kcal/mol = change in hf,ch65O) C6H5O + O = C6H4O2 + H 2.600E+10 0.470 795.00 ! MEB-LIN-95 (added 9/23)!! Reactions of phenol (C6H5OH)! C6H5OH = C5H6 + CO 1.000E12 0.000 60808.00 ! 98-HOR-FRA (added 9/25) C6H5OH + OH = C6H5O + H2O 2.950E+06 2.000 -1312.00 ! 90-KNI-KOC C6H5OH + H = C6H5O + H2 1.150E+14 0.000 12398.00 ! 88-HE-MAL C6H5OH + O = C6H5O + OH 2.810E+13 0.000 7352.00 ! 92-EMD-BRE, est. as 1/6 of CH3C6H4CH3 + O from 82-NIC-GUM C6H5OH + C2H3 = C6H5O + C2H4 6.000E+12 0.000 0.00 ! 92-EMD-BRE, est. from phenol + OH C6H5OH + nC4H5 = C6H5O + C4H6 6.000E+12 0.000 0.00 ! 92-EMD-BRE, est. from phenol + OH C6H5OH + C6H5 = C6H5O + C6H6 4.910E+12 0.000 4400.00 ! 88-FAH-STE!! Reactions of cyclopentadiene (C5H6)! C5H6 + H = C2H2 + aC3H5 7.740E+36 -6.180 32890.00 ! 98-ZHO-BOZ C5H6 + H = lC5H7 8.270E+126 -32.30 82348.00 ! 02-MOS-LIN C5H6 + H = C5H5 + H2 3.030E+08 1.710 5590.00 ! 02-MOS-LIN C5H6 + O = C5H5 + OH 4.770E+04 2.710 1106.00 ! 98-ZHO-BOZ est. C5H6 + O = C5H5O(1,3) + H 8.910E+12 -0.150 590.00 ! 98-ZHO-BOZ, C5H5O1_1 DUPLICATE C5H6 + O = C5H5O(1,3) + H 5.600E+12 -0.060 200.00 ! 98-ZHO-BOZ, C5H5O1_2 DUPLICATE C5H6 + O = nC4H5 + CO + H 8.700E+51 -11.090 33240.00 ! 98-ZHO-BOZ C5H6 + OH = C5H5 + H2O 3.080E+06 2.000 0.00 ! 98-ZHO-BOZ est. C5H6 + HO2 = C5H5 + H2O2 1.100E+04 2.600 12900.00 ! 98-ZHO-BOZ est. C5H6 + O2 = C5H5 + HO2 4.000E+13 0.000 37150.00 ! 98-ZHO-BOZ est.

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C5H6 + HCO = C5H5 + CH2O 1.080E+08 1.900 16000.00 ! 98-ZHO-BOZ est. C5H6 + CH3 = C5H5 + CH4 0.180E+00 4.000 0.00 ! 98-ZHO-BOZ est. C5H5 + H (+M)= C5H6 (+M) 1.000E+14 0.000 0.00 ! 92-EMD-BRE, est., 94-FRA-HER LOW / 4.400E+80 -18.280 12994.0 / !96-DAV-WAN, 97-WAN-FRE TROE / 0.068 400.7 4135.8 5501.9 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ !! Reactions of cyclopentadienyl radical (C5H5)! C5H5 + O2 = C5H5O(2,4) + O 7.780E+15 -0.730 48740.00 ! 10/18 C5H5 + O = C5H5O(2,4) 1.120E-12 5.870 -17310.00 ! 10/18 C5H5 + O = C5H4O + H 5.810E+13 -0.020 20.00 ! 98-ZHO-BOZ C5H5 + O = nC4H5 + CO 3.200E+13 -0.17 440.00 ! ZHO-BOZ-98 added 10/08 C5H5 + OH = C5H4OH + H 3.510E+57 -12.180 48350.00 ! 98-ZHO-BOZ C5H5 + OH = C5H5O(2,4) + H 1.360E+51 -10.460 57100.00 ! 10/18 C5H5 + HO2 = C5H5O(2,4) + OH 6.270E+29 -4.690 11650.00 ! 10/18 C5H5 + OH = C5H5OH 6.490E+14 -0.850 -2730.00 ! 98-ZHO-BOZ, C5H5OH DUPLICATE C5H5 + OH = C5H5OH 1.150E+43 -8.760 18730.00 ! 98-ZHO-BOZ, 1-C5H5OH DUPLICATE C5H5 + OH = C5H5OH 1.060E+59 -13.080 33450.00 ! 98-ZHO-BOZ, 2-C5H5OH DUPLICATE C5H5 + O2 = C5H4O + OH 1.800E+12 0.080 18000.00 ! RRKM 1 atm!C5H5 + C5H5 = C10H8 + 2H 6.430E+12 0.000 4000.00 ! 98-KER-KIE (added 5/12)!! Reactions of cyclopentadienols (1,3-, 2,4- and 1,4-C5H5OH)! C5H5OH + H = C5H5O(2,4) + H2 1.150E+14 0.000 15400.00 ! as C6H5OH + H = C6H5O + H2 + 3 kcal/mol E barrier C5H5OH + H = C5H4OH + H2 1.200E+05 2.500 1492.00 ! est. C5H6 + H = C5H5 + H2 C5H5OH + OH = C5H5O(2,4) + H2O 6.000E+12 0.000 0.00 ! as C6H5OH + OH = C6H5O + H2O C5H5OH + OH = C5H4OH + H2O 3.080E+06 2.000 0.00 ! est. C5H6 + OH = C5H5 + H2O C5H5O(2,4) + H = C5H5OH 1.000E+14 0.000 0.00 ! est. HW!! Reactions of C5H5O(2,4)! C5H5O(2,4) = C5H4O + H 2.000E+13 0.000 30000.00 ! (est. HW) C5H5O(2,4) + O2 = C5H4O + HO2 1.000E+11 0.000 0.00 ! (est. HW)!! Reactions of C5H5O(1,3)! C5H4O + H = C5H5O(1,3) 2.000E+13 0.000 2000.00 ! Est. HW, see notes C5H5O(1,3) = c-C4H5 + CO 1.000E+12 0.000 36000.00 ! Est. (very rough) from C6H5O C5H5O(1,3) + O2 = C5H4O + HO2 1.000E+11 0.000 0.00 ! Est. HW!! Reactions of cyclopentadienone (C5H4O)! C5H4OH = C5H4O + H 2.100E+13 0.000 48000.00 ! Est. EBG C5H4O = 2C2H2+ CO 6.200E+41 -7.870 98700.00 ! RRKM (10/18)! C5H4O + H = CO + c-C4H5 4.300E+09 1.450 3900.00 ! Est. HW = C6H6 + H kinf, possiblly too large C5H4O + O = CO + HCO + C3H3 6.200E+08 1.450 -858.00 ! Est. HW = C4H6 + O!! Ractions of c-C4H5! c-C4H5 + H = C4H6 1.000E+13 0.000 0.00 ! Est. HW, fast c-C4H6 -> C4H6 - Lifshitz c-C4H5 + H = C2H4 + C2H2 1.000E+13 0.000 0.00 ! Est. HW c-C4H5 + O = CH2CHO + C2H2 1.000E+14 0.000 0.00 ! Est. HW c-C4H5 + O2 = CH2CHO + CH2CO 4.800E+11 0.000 19000.00 ! Est. HW, C3H5+O2

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c-C4H5 = C4H4 + H 3.000E+12 0.000 52000.00 ! Est. HW c-C4H5 = C2H3 + C2H2 2.000E+12 0.000 58000.00 ! Est. HW!! Reactions of 1,4-pentadien-3-yl (l-C5H7)! aC3H5 + C2H3 = lC5H7 + H 1.000E+13 0.000 0.00 ! Est. lC5H7 + O = C2H3CHO + C2H3 5.000E+13 0.000 0.00 ! Est. lC5H7 + OH = C2H3CHO + C2H4 2.000E+13 0.000 0.00 ! Est. !! END OF USC MECH II!! Reactions of 1-penten-X-yl radicals! PXC5H9 = C5H8-13+H 2.48E+53 -12.30 52000.0 ! =(C4H7)1 atm! PXC5H9+H(+M) = C5H10(+M) 3.60E+13 0.00 0.0 ! =nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ PXC5H9+H = CH3+C4H7 2.00E+21 -2.00 11000.0 !Estimated PXC5H9+HO2 = CH2O+OH+C4H7 2.40E+13 0.00 0.0 != nC3H7+HO2 PXC5H9+HCO = C5H10+CO 6.00E+13 0.00 0.0 != nC3H7+HCO! PXC5H9 = C2H4+aC3H5 1.04E+12 -0.37 25124.00 ! 08/TSAwip !BS cC5H9 = PXC5H9 2.15E+12 -0.30 33721.00 ! 08/TSAwip !BS cC5H9 = cC5H8+H 6.53E+11 -0.55 33140.00 ! 08/TSAwip !BS SXC5H9 = C5H8-13+H 3.50E+08 -1.35 32487.00 ! 08/TSAwip !BS SXC5H9 = C3H6+C2H3 7.41E+11 0.56 37213.00 ! 06/TSA !BS SXC5H9 = C5H8-14+H 5.69E-09 -1.17 37097.00 ! 08/TSAwip !BS SXC5H9 = PXCH2-3-1C4H7 5.52E+08 -1.42 14609.00 ! 08/TSAwip !BS PXCH2-3-1C4H7 = C4H6+CH3 4.60E+11 0.41 31254.00 ! 08/TSAwip !BS SAXC5H9 = CH3+C4H6 5.70E+12 -0.10 35891.00 ! 08/TSAwip !BS !! Reactions of C5H10! C5H10 = C2H5+aC3H5 7.24E+22 -1.94 75470.0 ! 08/TSAwip !BS C5H10 = C3H6+C2H4 1.62E+06 1.81 53454.0 ! 08/TSAwip !BS C5H10+H = C2H4+nC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C5H10+H = C3H6+C2H5 1.60E+22 -2.39 11180.0 ! Estimated C5H10+H = SAXC5H9+H2 5.40E+04 2.50 -1900.0 ! 05/TO-BU !BS C5H10+H = PXC5H9+H2 3.23E-02 4.700 3679.00 ! 10LV C5H10+H = SXC5H9+H2 3.17E-02 4.65 1340.00 ! 10LV C5H10+O = pC4H9+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C5H10+O = PXC5H9+OH 7.45E-01 4.17 2766.00 ! 10LV C5H10+OH = PXC5H9+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C5H10+O2 = PXC5H9+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C5H10+HO2 = PXC5H9+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C5H10+CH3 = PXC5H9+CH4 2.58E-08 6.08 6223.00 ! 10LV!! Beta-scission Reactions of pentyl radicals! PXC5H11(+M) = C2H4+nC3H7(+M) 1.00E+13 0.00 28366.4! 98TSA !BS LOW / 7.10E-35 15.411 -600.0 / TROE / -5.91 333.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC5H11(+M) = C3H6+C2H5(+M) 8.00E+12 0.00 27392.8! 98TSA !BS LOW / 3.70E-33 14.91 -600.0 / TROE / -6.53 333.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC5H11(+M) = C4H81+CH3(+M) 1.80E+13 0.00 29348.0! 98TSA !BS LOW / 4.00E-39 16.782 -600.4 / TROE / -7.03 314.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!! Reactions of SXC5H11! C3H6+C2H5 = SXC5H11 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS! SXC5H11+H(+M) = NC5H12(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H)

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LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC5H11+H = nC3H7+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) SXC5H11+H = nC3H7+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) !SXC5H11+H = nC3H7+C2H5 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) SXC5H11+H = C5H10+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) SXC5H11+O = CH3CHO+nC3H7 9.60E+13 0.00 0.0 ! =(iC3H7+O) SXC5H11+OH = C5H10+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) SXC5H11+O2 = C5H10+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) SXC5H11+HO2 = CH3CHO+nC3H7+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) SXC5H11+HCO = NC5H12+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) SXC5H11+CH3 = CH4+C5H10 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3)! PXC5H11+H(+M) = NC5H12(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC5H11+H = nC3H7+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC5H11+H = nC3H7+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC5H11+H = nC3H7+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC5H11+H = C5H10+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) PXC5H11+O = pC4H9+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) PXC5H11+OH = C5H10+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) PXC5H11+O2 = C5H10+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2)

PXC5H11+HCO = NC5H12+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) PXC5H11+CH3 = C5H10+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) !! Reactions of NC5H12! pC4H9+CH3 = NC5H12 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) nC3H7+C2H5 = NC5H12 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) NC5H12+OH = PXC5H11+H2O 2.73E+07 1.81 868.3 ! 09SI/MI NC5H12+OH = SXC5H11+H2O 1.41E+10 0.94 504.7 ! 09SI/MI NC5H12+OH = S2XC5H11+H2O 5.72E+06 1.81 -1015.4 ! 09SI/MI NC5H12+O2 = PXC5H11+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) NC5H12+O2 = SXC5H11+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 NC5H12+O2 = S2XC5H11+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC5H12+HO2 = PXC5H11+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. NC5H12+HO2 = SXC5H11+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 NC5H12+HO2 = S2XC5H11+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) EDames NC5H12+H = PXC5H11+H2 6.45E-02 4.70 3679 !10LV NC5H12+H = SXC5H11+H2 6.34E-02 4.65 1340 !10LV NC5H12+H = S2XC5H11+H2 3.17E-02 4.65 1340 !10LV NC5H12+O = PXC5H11+OH 1.49E+00 4.17 2766 !10LV NC5H12+O = SXC5H11+OH 3.65E+01 3.75 825 !10LV NC5H12+O = S2XC5H11+OH 1.82E+01 3.75 825 !10LV NC5H12+CH3 = PXC5H11+CH4 5.16E-08 6.08 6223 !10LV NC5H12+CH3 = SXC5H11+CH4 2.82E-07 5.89 4768 !10LV NC5H12+CH3 = S2XC5H11+CH4 1.41E-07 5.89 4768 !10LV

!! Reactions of 1-hexen-X-yl radicals!!PXC6H11 = C6H10-13+H 1.85E+48 -10.50 51770.0 !=(C4H7) 10 atm PXC6H11 = C6H10-13+H 2.48E+53 -12.30 52000.0 !=(C4H7) 1 atm PXC6H11+H(+M) = C6H12(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ PXC6H11+H = CH3+PXC5H9 2.00E+21 -2.00 11000.0 !=(C4H7+H) PXC6H11+H = C6H10-13+H2 1.80E+12 0.00 0.0 != nC3H7+H PXC6H11+O2 = C6H10-13+HO2 1.00E+11 0.00 0.0 !=(C4H7+O2) PXC6H11+HO2 = CH2O+OH+PXC5H9 2.40E+13 0.00 0.0 != nC3H7+HO2 PXC6H11+HCO = C6H12+CO 6.00E+13 0.00 0.0 != nC3H7+HCO PXC6H11+CH3 = C6H10-13+CH4 1.10E+13 0.00 0.0 != nC3H7+CH3!! Reactions of C6H12!

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C6H12 = aC3H5+nC3H7 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BS C6H12 = C3H6+C3H6 7.08E+06 1.65 53752.0 ! 08/TSAwip !BS C6H12+H = C2H4+pC4H9 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C6H12+H = C3H6+nC3H7 1.60E+22 -2.39 11180.0 ! Estimated C6H12+H = PXC6H11+H2 3.23E-02 4.700 3679.00 ! 10LV C6H12+H = SXC6H11+H2 3.17E-02 4.65 1340.00 ! 10LV C6H12+H = S2XC6H11+H2 3.17E-02 4.65 1340.00 ! 10LV C6H12+H = SAXC6H11+H2 5.40E+04 2.50 -1900.0 ! 05/TO-BU !BS C6H12+O = PXC5H11+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C6H12+O = PXC6H11+OH 7.45E-01 4.17 2766.00 ! 10LV C6H12+OH = PXC6H11+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C6H12+O2 = PXC6H11+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C6H12+HO2 = PXC6H11+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C6H12+CH3 = PXC6H11+CH4 2.58E-08 6.080 6223.00 ! 10LV!! Reactions of PXC6H13!! Beta-scission Reactions of hexyl radicals! PXC6H13(+M) = C2H4+pC4H9(+M) 1.02E+12 0.30 27273.6 ! 07TSA !B LOW / 7.10E-35 15.411 -600.0 / TROE / -5.91 333.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC6H13(+M) = C3H6+nC3H7(+M) 4.47E+11 0.57 28044.5 ! 07TSA !B LOW / 3.70E-33 14.91 -600.0 / TROE / -6.53 333.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC6H13(+M) = C2H5+C4H81(+M) 3.55E+12 0.29 28296.9 ! 07TSA !B LOW / 4.50E-26 13.09 -600.5 / TROE / -0.74 308.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC6H13(+M) = C5H10+CH3(+M) 8.13E+10 0.78 29648.0 ! 07TSA !B LOW / 4.00E-39 16.782 -600.4 / TROE / -7.03 314.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!PXC6H13+H = pC4H9+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC6H13+H = pC4H9+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC6H13+H = pC4H9+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC6H13+H = C6H12+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) PXC6H13+O = PXC5H11+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) PXC6H13+OH = C6H12+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) PXC6H13+O2 = C6H12+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2) PXC6H13+HO2 = PXC5H11+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) PXC6H13+HCO = NC6H14+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) PXC6H13+CH3 = C6H12+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) !! Reactions of SXC6H13!! C3H6+nC3H7 = SXC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!B! SXC6H13+H(+M) = NC6H14(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ SXC6H13+H = pC4H9+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) SXC6H13+H = C6H12+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) SXC6H13+O = CH3CHO+pC4H9 9.60E+13 0.00 0.0 ! =(iC3H7+O) SXC6H13+OH = C6H12+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) SXC6H13+O2 = C6H12+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) SXC6H13+HO2 = CH3CHO+pC4H9+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) SXC6H13+HCO = NC6H14+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) SXC6H13+CH3 = CH4+C6H12 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3)!! Reactions of S2XC6H13! S2XC6H13+O2 = C6H12+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)

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!! Reactions of NC6H14! PXC5H11+CH3 = NC6H14 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) pC4H9+C2H5 = NC6H14 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) nC3H7+nC3H7 = NC6H14 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) NC6H14+OH = PXC6H13+H2O 2.73E+07 1.81 868.3 ! 09SI/MI NC6H14+OH = SXC6H13+H2O 1.41E+10 0.94 504.7 ! 09SI/MI NC6H14+OH = S2XC6H13+H2O 1.14E+07 1.81 -1015.4 ! 09SI/MI NC6H14+O2 = PXC6H13+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) NC6H14+O2 = SXC6H13+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 NC6H14+O2 = S2XC6H13+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC6H14+HO2 = PXC6H13+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. NC6H14+HO2 = SXC6H13+H2O2 1.42E+04 2.77 14913.0 ! = (C3H8+HO2)*2 NC6H14+HO2 = S2XC6H13+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC6H14+H = PXC6H13+H2 6.45E-02 4.70 3679 !10LV NC6H14+H = SXC6H13+H2 6.34E-02 4.65 1340 !10LV NC6H14+H = S2XC6H13+H2 6.34E-02 4.65 1340 !10LV NC6H14+O = PXC6H13+OH 1.49E+00 4.17 2766 !10LV NC6H14+O = SXC6H13+OH 3.65E+01 3.75 825 !10LV NC6H14+O = S2XC6H13+OH 3.65E+01 3.75 825 !10LV NC6H14+CH3 = PXC6H13+CH4 5.16E-08 6.08 6223 !10LV NC6H14+CH3 = SXC6H13+CH4 2.82E-07 5.89 4768 !10LV NC6H14+CH3 = S2XC6H13+CH4 2.82E-07 5.89 4768 !10LV !! Reactions of PXC7H13! PXC7H13+H(+M) = C7H14(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ PXC7H13+H = CH3+PXC6H11 2.00E+21 -2.00 11000.0 !=(C4H7+H) PXC7H13+HO2 = CH2O+OH+PXC6H11 2.40E+13 0.00 0.0 != nC3H7+HO2 PXC7H13+HCO = C7H14+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C2H4+PXC5H9 = PXC7H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!! Reactions of C7H14! C7H14 = pC4H9+aC3H5 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BS C7H14 = C4H81+C3H6 7.08E+06 1.65 53752.0 ! 08/TSAwip !BS C7H14+H = C2H4+PXC5H11 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C7H14+H = C3H6+pC4H9 1.60E+22 -2.39 11180.0 ! Estimated C7H14+H = PXC7H13+H2 3.23E-02 4.700 3679.0 ! 10LV C7H14+O = PXC6H13+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C7H14+O = PXC7H13+OH 7.45E-01 4.17 2766.0 ! 10LV C7H14+OH = PXC7H13+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C7H14+O2 = PXC7H13+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C7H14+HO2 = PXC7H13+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C7H14+CH3 = PXC7H13+CH4 2.58E-08 6.08 6223.0 ! 10LV !! Reactions of PXC7H15!! C2H4+PXC5H11 = PXC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!B!! Beta-scission Reactions of heptyl radicals! PXC7H15(+M) = C2H4+PXC5H11(+M) 7.94E+11 0.33 27210.0 ! 08TSAa !B LOW / 2.80E-44 18.729 -602.5 / TROE / -14.66 219.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC7H15(+M) = pC4H9+C3H6(+M) 5.01E+11 0.56 28092.2 ! 08TSAa !B LOW / 8.90E-39 16.934 -602.5 / TROE / -25.27 223.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC7H15(+M) = nC3H7+C4H81(+M) 2.95E+12 0.31 28257.1 ! 08TSAa !B LOW / 2.00E-38 16.814 -602.4 / TROE / -20.96 221.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/

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! S2XC7H15(+M) = C6H12+CH3(+M) 1.10E+11 0.75 29401.6 ! 08TSAa !B LOW / 1.06E-42 18.004 -602.4 / TROE / -20.94 217.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC7H15(+M) = C2H5+C5H10(+M) 5.89E+12 0.31 28257.1 ! 08TSAa !B LOW / 2.10E-38 16.897 -602.5 / TROE / -27.54 224.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! ! PXC7H15+H(+M) = NC7H16(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC7H15+H = PXC5H11+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC7H15+H = PXC5H11+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC7H15+H = PXC5H11+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC7H15+H = C7H14+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) PXC7H15+O = PXC6H13+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) PXC7H15+OH = C7H14+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) PXC7H15+O2 = C7H14+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2) PXC7H15+HO2 = PXC6H13+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) PXC7H15+HCO = NC7H16+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) PXC7H15+CH3 = C7H14+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) !! Reactions of SXC7H15! SXC7H15+H = PXC5H11+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) SXC7H15+H = C7H14+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) SXC7H15+O = CH3CHO+PXC5H11 9.60E+13 0.00 0.0 ! =(iC3H7+O) SXC7H15+OH = C7H14+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) SXC7H15+O2 = C7H14+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) SXC7H15+HO2 = CH3CHO+PXC5H11+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) SXC7H15+HCO = NC7H16+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) SXC7H15+CH3 = CH4+C7H14 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3)!! LOW / 2.31E+28 -4.27 1831.0 /! TROE / 0.565 60000.0 534.2 3007.2 /! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC7H15+O2 = C7H14+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)!! Reactions of S3XC7H15 ! C2H5+C5H10 = S3XC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B! S3XC7H15+O2 = C7H14+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)!! Reactions of NC7H16! PXC6H13+CH3 = NC7H16 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) PXC5H11+C2H5 = NC7H16 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) pC4H9+nC3H7 = NC7H16 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) NC7H16+OH = PXC7H15+H2O 2.73E+07 1.81 868.3 ! 09SI/MI NC7H16+OH = SXC7H15+H2O 1.41E+10 0.94 504.7 ! 09SI/MI NC7H16+OH = S2XC7H15+H2O 1.14E+07 1.81 -1015.4 ! 09SI/MI NC7H16+OH = S3XC7H15+H2O 5.62E+11 0.32 846.5 ! 09SI/MI NC7H16+O2 = PXC7H15+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) NC7H16+O2 = SXC7H15+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 NC7H16+O2 = S2XC7H15+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC7H16+O2 = S3XC7H15+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC7H16+HO2 = PXC7H15+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. NC7H16+HO2 = SXC7H15+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 NC7H16+HO2 = S2XC7H15+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC7H16+HO2 = S3XC7H15+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) EDames NC7H16+H = PXC7H15+H2 6.45E-02 4.70 3679 !10LV NC7H16+H = SXC7H15+H2 6.34E-02 4.65 1340 !10LV NC7H16+H = S2XC7H15+H2 6.34E-02 4.65 1340 !10LV NC7H16+H = S3XC7H15+H2 3.17E-02 4.65 1340 !10LV

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NC7H16+O = PXC7H15+OH 1.49E+00 4.17 2766 !10LV NC7H16+O = SXC7H15+OH 3.65E+01 3.75 825 !10LV NC7H16+O = S2XC7H15+OH 3.65E+01 3.75 825 !10LV NC7H16+O = S3XC7H15+OH 1.82E+01 3.75 825 !10LV NC7H16+CH3 = PXC7H15+CH4 5.16E-08 6.08 6223 !10LV NC7H16+CH3 = SXC7H15+CH4 2.82E-07 5.89 4768 !10LV NC7H16+CH3 = S2XC7H15+CH4 2.82E-07 5.89 4768 !10LV NC7H16+CH3 = S3XC7H15+CH4 1.41E-07 5.89 4768 !10LV !! Reactions of PXC8H15! PXC8H15+H(+M) = C8H16(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ PXC8H15+H = CH3+PXC7H13 2.00E+21 -2.00 11000.0 !=(C4H7+H) PXC8H15+HO2 = CH2O+OH+PXC7H13 2.40E+13 0.00 0.0 != nC3H7+HO2 PXC8H15+HCO = C8H16+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C2H4+PXC6H11 = PXC8H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!! Reactions of C8H16!! C8H16+H(+M) = PXC8H17(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B! LOW / 6.26E+38 -6.66 7000.0 /! TROE / 1.000 1000.0 1310.0 48097.0 /! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C8H16+H(+M) = SXC8H17(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B ! LOW / 8.70E+42 -7.50 4721.8 /! TROE / 1.000 1000.0 645.4 6844.3 /! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C8H16 = PXC5H11+aC3H5 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BS C8H16 = C5H10+C3H6 7.08E+06 1.65 53752.0 ! 08/TSAwip !BS C8H16+H = C2H4+PXC6H13 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C8H16+H = C3H6+PXC5H11 1.60E+22 -2.39 11180.0 ! Estimated C8H16+H = PXC8H15+H2 3.23E-02 4.700 3679.0 ! 10LV C8H16+O = PXC7H15+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C8H16+O = PXC8H15+OH 7.45E-01 4.17 2766.0 ! 10LV C8H16+OH = PXC8H15+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C8H16+O2 = PXC8H15+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C8H16+HO2 = PXC8H15+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C8H16+CH3 = PXC8H15+CH4 2.58E-08 6.08 6223.0 ! 10LV !! Reactions of PXC8H17!! Beta-scission Reactions of octyl radicals! PXC8H17(+M) = C2H4+PXC6H13(+M) 9.12E+11 0.31 27237.8 ! 08TSAb !B LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC8H17(+M) = PXC5H11+C3H6(+M) 6.03E+10 0.84 27820.0 ! 08TSAb !B LOW / 1.00E-43 18.591 -602.5 / TROE / -43.32 200.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC8H17(+M) = pC4H9+C4H81(+M) 2.04E+13 0.04 28493.6 ! 08TSAb !B LOW / 3.00E-43 18.430 -602.8 / TROE / -34.47 208.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC8H17(+M) = C7H14+CH3(+M) 9.55E+09 1.08 29387.7 ! 08TSAb !B LOW / 5.30E-46 19.133 -602.7 / TROE / -34.36 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC8H17(+M) = nC3H7+C5H10(+M) 5.50E+11 0.55 28084.3 ! 08TSAb !B LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/

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! S3XC8H17(+M) = C6H12+C2H5(+M) 6.76E+09 1.11 27023.2 ! 08TSAb !B LOW / 8.20E-43 18.276 -602.9 / TROE / -30.04 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!! PXC8H17+H(+M) = NC8H18(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC8H17+H = PXC6H13+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC8H17+H = PXC6H13+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC8H17+H = PXC6H13+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC8H17+H = C8H16+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) PXC8H17+O = PXC7H15+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) PXC8H17+OH = C8H16+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) PXC8H17+O2 = C8H16+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2) PXC8H17+HO2 = PXC7H15+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) PXC8H17+HCO = NC8H18+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) PXC8H17+CH3 = C8H16+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) ! ! Reactions of SXC8H17!! PXC5H11+C3H6 = SXC8H17 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS! SXC8H17+H(+M) = NC8H18(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ SXC8H17+H = PXC6H13+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) SXC8H17+H = C8H16+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) SXC8H17+O = CH3CHO+PXC6H13 9.60E+13 0.00 0.0 ! =(iC3H7+O) SXC8H17+OH = C8H16+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) SXC8H17+O2 = C8H16+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) SXC8H17+HO2 = CH3CHO+PXC6H13+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) SXC8H17+HCO = NC8H18+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) SXC8H17+CH3 = CH4+C8H16 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3) S2XC8H17+O2 = C8H16+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S3XC8H17+O2 = C8H16+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)!! Reactions of NC8H18! PXC7H15+CH3 = NC8H18 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) PXC6H13+C2H5 = NC8H18 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC5H11+nC3H7 = NC8H18 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) pC4H9+pC4H9 = NC8H18 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) NC8H18+OH = PXC8H17+H2O 2.73E+07 1.81 868.3 ! 09SI/MI NC8H18+OH = SXC8H17+H2O 1.41E+10 0.94 504.7 ! 09SI/MI NC8H18+OH = S2XC8H17+H2O 1.14E+07 1.81 -1015.4 ! 09SI/MI NC8H18+OH = S3XC8H17+H2O 1.12E+12 0.32 846.5 ! 09SI/MI NC8H18+O2 = PXC8H17+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) NC8H18+O2 = SXC8H17+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 NC8H18+O2 = S2XC8H17+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC8H18+O2 = S3XC8H17+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC8H18+HO2 = PXC8H17+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. NC8H18+HO2 = SXC8H17+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 NC8H18+HO2 = S2XC8H17+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC8H18+HO2 = S3XC8H17+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC8H18+H = PXC8H17+H2 6.45E-02 4.70 3679 !10LV NC8H18+H = SXC8H17+H2 6.34E-02 4.65 1340 !10LV NC8H18+H = S2XC8H17+H2 6.34E-02 4.65 1340 !10LV NC8H18+H = S3XC8H17+H2 6.34E-02 4.65 1340 !10LV NC8H18+O = PXC8H17+OH 1.49E+00 4.17 2766 !10LV NC8H18+O = SXC8H17+OH 3.65E+01 3.75 825 !10LV NC8H18+O = S2XC8H17+OH 3.65E+01 3.75 825 !10LV NC8H18+O = S3XC8H17+OH 3.65E+01 3.75 825 !10LV NC8H18+CH3 = PXC8H17+CH4 5.16E-08 6.08 6223 !10LV NC8H18+CH3 = SXC8H17+CH4 2.82E-07 5.89 4768 !10LV

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NC8H18+CH3 = S2XC8H17+CH4 2.82E-07 5.89 4768 !10LV NC8H18+CH3 = S3XC8H17+CH4 2.82E-07 5.89 4768 !10LV

!! Reactions of PXC9H17! PXC9H17+H(+M) = C9H18(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ PXC9H17+H = CH3+PXC8H15 2.00E+21 -2.00 11000.0 !=(C4H7+H) PXC9H17+HO2 = CH2O+OH+PXC8H15 2.40E+13 0.00 0.0 != nC3H7+HO2 PXC9H17+HCO = C9H18+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C2H4+PXC7H13 = PXC9H17 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2! ! Reactions of C9H18! C9H18 = PXC6H13+aC3H5 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BS C9H18 = C6H12+C3H6 7.08E+06 1.65 53752.0 ! 08/TSAwip !BS C9H18+H = C2H4+PXC7H15 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C9H18+H = C3H6+PXC6H13 1.60E+22 -2.39 11180.0 ! Estimated C9H18+H = PXC9H17+H2 3.23E-02 4.700 3679.0 ! 10LV C9H18+O = PXC8H17+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C9H18+O = PXC9H17+OH 7.45E-01 4.17 2766.0 !=(C4H81+O) 2010 C9H18+OH = PXC9H17+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C9H18+O2 = PXC9H17+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C9H18+HO2 = PXC9H17+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C9H18+CH3 = PXC9H17+CH4 2.58E-08 6.08 6223.0 ! 10LV ! ! Reactions of PXC9H19!! C2H4+PXC7H15 = PXC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS!! Beta-scission Reactions of nonyl radicals! PXC9H19(+M) = C2H4+PXC7H15(+M) 9.12E+11 0.31 27237.8 ! From 08TSAb !BS LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC9H19(+M) = C3H6+PXC6H13(+M) 6.03E+10 0.84 27820.0 ! From 08TSAb !BS LOW / 1.00E-43 18.591 -602.5 / TROE / -43.32 200.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC9H19(+M) = PXC5H11+C4H81(+M) 2.04E+13 0.04 28493.6 ! From 08TSAb !BS LOW / 3.00E-43 18.430 -602.8 / TROE / -34.47 208.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC9H19(+M) = C8H16+CH3(+M) 9.55E+09 1.08 29387.7 ! From 08TSAb !BS LOW / 5.30E-46 19.133 -602.7 / TROE / -34.36 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC9H19(+M) = pC4H9+C5H10(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC9H19(+M) = C7H14+C2H5(+M) 6.76E+09 1.11 27023.2 ! From 08TSAb !BS LOW / 8.20E-43 18.276 -602.9 / TROE / -30.04 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S4XC9H19(+M) = nC3H7+C6H12(+M) 1.10E+12 0.55 28084.3 ! From 08TSAb * 2 !BS LOW / 6.20E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXC9H19+H(+M) = NC9H20(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H)

45


LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC9H19+H = PXC7H15+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC9H19+H = PXC7H15+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC9H19+H = PXC7H15+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC9H19+H = C9H18+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) PXC9H19+O = PXC8H17+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) PXC9H19+OH = C9H18+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) PXC9H19+O2 = C9H18+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2) PXC9H19+HO2 = PXC8H17+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) PXC9H19+HCO = NC9H20+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) PXC9H19+CH3 = C9H18+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) !! Reactions of SXC9H19!! C3H6+PXC6H13 = SXC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS! SXC9H19+H(+M) = NC9H20(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ SXC9H19+H = PXC7H15+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) SXC9H19+H = C9H18+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) SXC9H19+O = CH3CHO+PXC7H15 9.60E+13 0.00 0.0 ! =(iC3H7+O) SXC9H19+OH = C9H18+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) SXC9H19+O2 = C9H18+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) SXC9H19+HO2 = CH3CHO+PXC7H15+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) SXC9H19+HCO = NC9H20+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) SXC9H19+CH3 = CH4+C9H18 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3) S2XC9H19+O2 = C9H18+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S3XC9H19+O2 = C9H18+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S4XC9H19+O2 = C9H18+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)!! Reactions of NC9H20! PXC8H17+CH3 = NC9H20 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) PXC7H15+C2H5 = NC9H20 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC6H13+nC3H7 = NC9H20 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC5H11+pC4H9 = NC9H20 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) NC9H20+OH = PXC9H19+H2O 2.73E+07 1.81 868.3 ! 09SI/MI NC9H20+OH = SXC9H19+H2O 1.41E+10 0.94 504.7 ! 09SI/MI NC9H20+OH = S2XC9H19+H2O 1.14E+07 1.81 -1015.4 ! 09SI/MI NC9H20+OH = S3XC9H19+H2O 1.12E+12 0.32 846.5 ! 09SI/MI NC9H20+OH = S4XC9H19+H2O 5.62E+11 0.32 846.5 ! 09SI/MI NC9H20+O2 = PXC9H19+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) NC9H20+O2 = SXC9H19+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 NC9H20+O2 = S2XC9H19+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC9H20+O2 = S3XC9H19+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC9H20+O2 = S4XC9H19+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC9H20+HO2 = PXC9H19+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. NC9H20+HO2 = SXC9H19+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 NC9H20+HO2 = S2XC9H19+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC9H20+HO2 = S3XC9H19+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC9H20+HO2 = S4XC9H19+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) EDames NC9H20+H = PXC9H19+H2 6.45E-02 4.70 3679 !10LV NC9H20+H = SXC9H19+H2 6.34E-02 4.65 1340 !10LV NC9H20+H = S2XC9H19+H2 6.34E-02 4.65 1340 !10LV NC9H20+H = S3XC9H19+H2 6.34E-02 4.65 1340 !10LV NC9H20+H = S4XC9H19+H2 3.17E-02 4.65 1340 !10LV NC9H20+O = PXC9H19+OH 1.49E+00 4.17 2766 !10LV NC9H20+O = SXC9H19+OH 3.65E+01 3.75 825 !10LV NC9H20+O = S2XC9H19+OH 3.65E+01 3.75 825 !10LV NC9H20+O = S3XC9H19+OH 3.65E+01 3.75 825 !10LV NC9H20+O = S4XC9H19+OH 1.82E+01 3.75 825 !10LV NC9H20+CH3 = PXC9H19+CH4 5.16E-08 6.08 6223 !10LV NC9H20+CH3 = SXC9H19+CH4 2.82E-07 5.89 4768 !10LV NC9H20+CH3 = S2XC9H19+CH4 2.82E-07 5.89 4768 !10LV NC9H20+CH3 = S3XC9H19+CH4 2.82E-07 5.89 4768 !10LV NC9H20+CH3 = S4XC9H19+CH4 1.41E-07 5.89 4768 !10LV

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! ! Reactions of PXC10H19! PXC10H19+H(+M) = C10H20(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ PXC10H19+H = CH3+PXC9H17 2.00E+21 -2.00 11000.0 !=(C4H7+H) PXC10H19+HO2 = CH2O+OH+PXC9H17 2.40E+13 0.00 0.0 != nC3H7+HO2 PXC10H19+HCO = C10H20+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C2H4+PXC8H15 = PXC10H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2! ! Reactions of C10H20! C10H20 = PXC7H15+aC3H5 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BS C10H20 = C7H14+C3H6 7.08E+06 1.65 53752.0 ! 08/TSAwip !BS C10H20+H = C2H4+PXC8H17 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C10H20+H = C3H6+PXC7H15 1.60E+22 -2.39 11180.0 ! Estimated C10H20+H = PXC10H19+H2 3.23E-02 4.700 3679.0 ! 10LV C10H20+O = PXC9H19+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C10H20+O = PXC10H19+OH 7.45E-01 4.17 2766.0 ! 10LV C10H20+OH = PXC10H19+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C10H20+O2 = PXC10H19+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C10H20+HO2 = PXC10H19+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C10H20+CH3 = PXC10H19+CH4 2.58E-08 6.08 6223.0 ! 10LV !! Reactions of PXC10H21!! Beta-scission Reactions of decyl radicals! PXC10H21(+M) = C2H4+PXC8H17(+M) 9.12E+11 0.31 27237.8 ! From 08TSAb !BS LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC10H21(+M) = C3H6+PXC7H15(+M) 6.03E+10 0.84 27820.0 ! From 08TSAb !BS LOW / 1.00E-43 18.591 -602.5 / TROE / -43.32 200.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC10H21(+M) = PXC6H13+C4H81(+M) 2.04E+13 0.04 28493.6 ! From 08TSAb !BS LOW / 3.00E-43 18.430 -602.8 / TROE / -34.47 208.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC10H21(+M) = C9H18+CH3(+M) 9.55E+09 1.08 29387.7 ! From 08TSAb !BS LOW / 5.30E-46 19.133 -602.7 / TROE / -34.36 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC10H21(+M) = PXC5H11+C5H10(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC10H21(+M) = C8H16+C2H5(+M) 6.76E+09 1.11 27023.2 ! From 08TSAb !BS LOW / 8.20E-43 18.276 -602.9 / TROE / -30.04 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S4XC10H21(+M) = pC4H9+C6H12(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S4XC10H21(+M) = C7H14+nC3H7(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!

47


!! PXC10H21+H(+M) = NC10H22(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC10H21+H = PXC8H17+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC10H21+H = PXC8H17+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC10H21+H = PXC8H17+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC10H21+H = C10H20+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) PXC10H21+O = PXC9H19+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) PXC10H21+OH = C10H20+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) PXC10H21+O2 = C10H20+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2) PXC10H21+HO2 = PXC9H19+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) PXC10H21+HCO = NC10H22+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) PXC10H21+CH3 = C10H20+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) !! Reactions of SXC10H21! SXC10H21+H(+M) = NC10H22(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ SXC10H21+H = PXC8H17+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) SXC10H21+H = C10H20+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) SXC10H21+O = CH3CHO+PXC8H17 9.60E+13 0.00 0.0 ! =(iC3H7+O) SXC10H21+OH = C10H20+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) SXC10H21+O2 = C10H20+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) SXC10H21+HO2 = CH3CHO+PXC8H17+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) SXC10H21+HCO = NC10H22+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) SXC10H21+CH3 = CH4+C10H20 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3)! ! Reactions of S2XC10H21! S2XC10H21+O2 = C10H20+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S3XC10H21+O2 = C10H20+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S4XC10H21+O2 = C10H20+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)!! Reactions of NC10H22! PXC9H19+CH3 = NC10H22 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) PXC8H17+C2H5 = NC10H22 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC7H15+nC3H7 = NC10H22 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC6H13+pC4H9 = NC10H22 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC5H11+PXC5H11 = NC10H22 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) NC10H22+OH = PXC10H21+H2O 2.73E+07 1.81 868.3 ! 09SI/MI NC10H22+OH = SXC10H21+H2O 1.41E+10 0.94 504.7 ! 09SI/MI NC10H22+OH = S2XC10H21+H2O 1.14E+07 1.81 -1015.4 ! 09SI/MI NC10H22+OH = S3XC10H21+H2O 1.12E+12 0.32 846.5 ! 09SI/MI NC10H22+OH = S4XC10H21+H2O 1.12E+12 0.32 846.5 ! 09SI/MI NC10H22+O2 = PXC10H21+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) NC10H22+O2 = SXC10H21+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 NC10H22+O2 = S2XC10H21+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC10H22+O2 = S3XC10H21+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC10H22+O2 = S4XC10H21+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC10H22+HO2 = PXC10H21+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. NC10H22+HO2 = SXC10H21+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 NC10H22+HO2 = S2XC10H21+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC10H22+HO2 = S3XC10H21+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC10H22+HO2 = S4XC10H21+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC10H22+H = PXC10H21+H2 6.45E-02 4.70 3679 !10LV NC10H22+H = SXC10H21+H2 6.34E-02 4.65 1340 !10LV NC10H22+H = S2XC10H21+H2 6.34E-02 4.65 1340 !10LV NC10H22+H = S3XC10H21+H2 6.34E-02 4.65 1340 !10LV NC10H22+H = S4XC10H21+H2 6.34E-02 4.65 1340 !10LV NC10H22+O = PXC10H21+OH 1.49E+00 4.17 2766 !10LV NC10H22+O = SXC10H21+OH 3.65E+01 3.75 825 !10LV NC10H22+O = S2XC10H21+OH 3.65E+01 3.75 825 !10LV NC10H22+O = S3XC10H21+OH 3.65E+01 3.75 825 !10LV NC10H22+O = S4XC10H21+OH 3.65E+01 3.75 825 !10LV

48


NC10H22+CH3 = PXC10H21+CH4 5.16E-08 6.08 6223 !10LV NC10H22+CH3 = SXC10H21+CH4 2.82E-07 5.89 4768 !10LV NC10H22+CH3 = S2XC10H21+CH4 2.82E-07 5.89 4768 !10LV NC10H22+CH3 = S3XC10H21+CH4 2.82E-07 5.89 4768 !10LV NC10H22+CH3 = S4XC10H21+CH4 2.82E-07 5.89 4768 !10LV ! ! Reactions of PXC11H21! PXC11H21+H(+M) = C11H22(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ PXC11H21+H = CH3+PXC10H19 2.00E+21 -2.00 11000.0 !=(C4H7+H) PXC11H21+HO2 = CH2O+OH+PXC10H19 2.40E+13 0.00 0.0 != nC3H7+HO2 PXC11H21+HCO = C11H22+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C2H4+PXC9H17 = PXC11H21 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2! ! Reactions of C11H22! C11H22 = PXC8H17+aC3H5 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BS C11H22 = C8H16+C3H6 7.08E+06 1.65 53752.0 ! 08/TSAwip !BS C11H22+H = C2H4+PXC9H19 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C11H22+H = C3H6+PXC8H17 1.60E+22 -2.39 11180.0 ! Estimated C11H22+H = PXC11H21+H2 3.23E-02 4.700 3679.0 ! 10LV C11H22+O = PXC10H21+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C11H22+O = PXC11H21+OH 7.45E-01 4.17 2766.0 ! 10LV C11H22+OH = PXC11H21+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C11H22+O2 = PXC11H21+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C11H22+HO2 = PXC11H21+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C11H22+CH3 = PXC11H21+CH4 2.58E-08 6.08 6223.0 ! 10LV !! Reactions of PXC11H23!! Beta-scission Reactions of undecyl radicals! PXC11H23(+M) = C2H4+PXC9H19(+M) 9.12E+11 0.31 27237.8 ! From 08TSAb !BS LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC11H23(+M) = PXC8H17+C3H6(+M) 6.03E+10 0.84 27820.0 ! From 08TSAb !BS LOW / 1.00E-43 18.591 -602.5 / TROE / -43.32 200.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC11H23(+M) = PXC7H15+C4H81(+M) 2.04E+13 0.04 28493.6 ! From 08TSAb !BS LOW / 3.00E-43 18.430 -602.8 / TROE / -34.47 208.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC11H23(+M) = C10H20+CH3(+M) 9.55E+09 1.08 29387.7 ! From 08TSAb !BS LOW / 5.30E-46 19.133 -602.7 / TROE / -34.36 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC11H23(+M) = PXC6H13+C5H10(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC11H23(+M) = C9H18+C2H5(+M) 6.76E+09 1.11 27023.2 ! From 08TSAb !BS LOW / 8.20E-43 18.276 -602.9 / TROE / -30.04 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S4XC11H23(+M) = PXC5H11+C6H12(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S4XC11H23(+M) = C8H16+nC3H7(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS

49


LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S5XC11H23(+M) = pC4H9+C7H14(+M) 1.10E+12 0.55 28084.3 ! From 08TSAb * 2 !BS LOW / 6.20E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! !!! PXC11H23+H(+M) = NC11H24(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC11H23+H = PXC9H19+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC11H23+H = PXC9H19+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC11H23+H = PXC9H19+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC11H23+H = C11H22+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) PXC11H23+O = PXC10H21+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) PXC11H23+OH = C11H22+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) PXC11H23+O2 = C11H22+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2) PXC11H23+HO2 = PXC10H21+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) PXC11H23+HCO = NC11H24+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) PXC11H23+CH3 = C11H22+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) !! Reactions of SXC11H23! SXC11H23+H(+M) = NC11H24(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ SXC11H23+H = PXC9H19+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) SXC11H23+H = C11H22+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) SXC11H23+O = CH3CHO+PXC9H19 9.60E+13 0.00 0.0 ! =(iC3H7+O) SXC11H23+OH = C11H22+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) SXC11H23+O2 = C11H22+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) SXC11H23+HO2 = CH3CHO+PXC9H19+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) SXC11H23+HCO = NC11H24+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) SXC11H23+CH3 = CH4+C11H22 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3) S2XC11H23+O2 = C11H22+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S3XC11H23+O2 = C11H22+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S4XC11H23+O2 = C11H22+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S5XC11H23+O2 = C11H22+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)!! Reactions of NC11H24! PXC10H21+CH3 = NC11H24 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) PXC9H19+C2H5 = NC11H24 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC8H17+nC3H7 = NC11H24 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC7H15+pC4H9 = NC11H24 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC6H13+PXC5H11 = NC11H24 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) NC11H24+OH = PXC11H23+H2O 2.73E+07 1.81 868.3 ! 09SI/MI NC11H24+OH = SXC11H23+H2O 1.41E+10 0.94 504.7 ! 09SI/MI NC11H24+OH = S2XC11H23+H2O 1.14E+07 1.81 -1015.4 ! 09SI/MI NC11H24+OH = S3XC11H23+H2O 1.12E+12 0.32 846.5 ! 09SI/MI NC11H24+OH = S4XC11H23+H2O 1.12E+12 0.32 846.5 ! 09SI/MI NC11H24+OH = S5XC11H23+H2O 5.62E+11 0.32 846.5 ! 09SI/MI NC11H24+O2 = PXC11H23+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) NC11H24+O2 = SXC11H23+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 NC11H24+O2 = S2XC11H23+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC11H24+O2 = S3XC11H23+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC11H24+O2 = S4XC11H23+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames NC11H24+O2 = S5XC11H23+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC11H24+HO2 = PXC11H23+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. NC11H24+HO2 = SXC11H23+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 NC11H24+HO2 = S2XC11H23+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC11H24+HO2 = S3XC11H23+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames NC11H24+HO2 = S4XC11H23+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames

50


NC11H24+HO2 = S5XC11H23+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) EDames NC11H24+H = PXC11H23+H2 6.45E-02 4.70 3679 !10LV NC11H24+H = SXC11H23+H2 6.34E-02 4.65 1340 !10LV NC11H24+H = S2XC11H23+H2 6.34E-02 4.65 1340 !10LV NC11H24+H = S3XC11H23+H2 6.34E-02 4.65 1340 !10LV NC11H24+H = S4XC11H23+H2 6.34E-02 4.65 1340 !10LV NC11H24+H = S5XC11H23+H2 3.17E-02 4.65 1340 !10LV NC11H24+O = PXC11H23+OH 1.49E+00 4.17 2766 !10LV NC11H24+O = SXC11H23+OH 3.65E+01 3.75 825 !10LV NC11H24+O = S2XC11H23+OH 3.65E+01 3.75 825 !10LV NC11H24+O = S3XC11H23+OH 3.65E+01 3.75 825 !10LV NC11H24+O = S4XC11H23+OH 3.65E+01 3.75 825 !10LV NC11H24+O = S5XC11H23+OH 1.82E+01 3.75 825 !10LV NC11H24+CH3 = PXC11H23+CH4 5.16E-08 6.08 6223 !10LV NC11H24+CH3 = SXC11H23+CH4 2.82E-07 5.89 4768 !10LV NC11H24+CH3 = S2XC11H23+CH4 2.82E-07 5.89 4768 !10LV NC11H24+CH3 = S3XC11H23+CH4 2.82E-07 5.89 4768 !10LV NC11H24+CH3 = S4XC11H23+CH4 2.82E-07 5.89 4768 !10LV NC11H24+CH3 = S5XC11H23+CH4 1.41E-07 5.89 4768 !10LV

! ! Reactions of PXC12H23! PXC12H23+H(+M) = C12H24(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ PXC12H23+H = CH3+PXC11H21 2.00E+21 -2.00 11000.0 !=(C4H7+H) PXC12H23+HO2 = CH2O+OH+PXC11H21 2.40E+13 0.00 0.0 != nC3H7+HO2 PXC12H23+HCO = C12H24+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C2H4+PXC10H19 = PXC12H23 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2! ! Reactions of C12H24! C12H24 = PXC9H19+aC3H5 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BS C12H24 = C9H18+C3H6 7.08E+06 1.65 53752.0 ! 08/TSAwip !BS C12H24+H = C2H4+PXC10H21 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C12H24+H = C3H6+PXC9H19 1.60E+22 -2.39 11180.0 ! Estimated C12H24+H = PXC12H23+H2 3.23E-02 4.700 3679.0 ! 10LV C12H24+O = PXC11H23+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C12H24+O = PXC12H23+OH 7.45E-01 4.17 2766.0 ! 10LV C12H24+OH = PXC12H23+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C12H24+O2 = PXC12H23+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C12H24+HO2 = PXC12H23+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C12H24+CH3 = PXC12H23+CH4 2.58E-08 6.08 6223.0 ! 10LV !! Reactions of PXC12H25!! Beta-scission Reactions of dodecyl radicals! PXC12H25(+M) = C2H4+PXC10H21(+M) 9.12E+11 0.31 27237.8 ! From 08TSAb !BS LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC12H25(+M) = C3H6+PXC9H19(+M) 6.03E+10 0.84 27820.0 ! From 08TSAb !BS LOW / 1.00E-43 18.591 -602.5 / TROE / -43.32 200.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC12H25(+M) = C4H81+PXC8H17(+M) 2.04E+13 0.04 28493.6 ! From 08TSAb !BS LOW / 3.00E-43 18.430 -602.8 / TROE / -34.47 208.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC12H25(+M) = C11H22+CH3(+M) 9.55E+09 1.08 29387.7 ! From 08TSAb !BS LOW / 5.30E-46 19.133 -602.7 / TROE / -34.36 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC12H25(+M) = C5H10+PXC7H15(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS

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LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC12H25(+M) = C10H20+C2H5(+M) 6.76E+09 1.11 27023.2 ! From 08TSAb !BS LOW / 8.20E-43 18.276 -602.9 / TROE / -30.04 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! S4XC12H25(+M) = C6H12+PXC6H13(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S4XC12H25(+M) = C9H18+nC3H7(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S5XC12H25(+M) = C7H14+PXC5H11(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S5XC12H25(+M) = C8H16+pC4H9(+M) 5.50E+11 0.55 28084.3 ! From 08TSAb !BS LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!!! PXC12H25+H(+M) = NC12H26(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! Reactions of SXC12H25! SXC12H25+H = PXC10H21+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) SXC12H25+H = C12H24+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) SXC12H25+O = CH3CHO+PXC10H21 9.60E+13 0.00 0.0 ! =(iC3H7+O) SXC12H25+OH = C12H24+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) SXC12H25+O2 = C12H24+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) SXC12H25+HO2 = CH3CHO+PXC10H21+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) SXC12H25+HCO = NC12H26+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) SXC12H25+CH3 = CH4+C12H24 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3)! S2XC12H25+O2 = C12H24+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S3XC12H25+O2 = C12H24+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S4XC12H25+O2 = C12H24+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) S5XC12H25+O2 = C12H24+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!Primary -> Secondary H_1,4 shift: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!PXC12H25(+M) = S3XC12H25(+M) 5.13E+00 3.23 16847.8!BS 08TSAb LOW / 5.10E-44 18.749 -602.9 / TROE / -20.15 205.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC11H23(+M) = S3XC11H23(+M) 5.13E+00 3.23 16847.8!BS 08TSAb LOW / 5.10E-44 18.749 -602.9 / TROE / -20.15 205.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC10H21(+M) = S3XC10H21(+M) 5.13E+00 3.23 16847.8!BS 08TSAb LOW / 5.10E-44 18.749 -602.9 /

52


TROE / -20.15 205.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC9H19(+M) = S3XC9H19(+M) 5.13E+00 3.23 16847.8!BS 08TSAb LOW / 5.10E-44 18.749 -602.9 / TROE / -20.15 205.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicatePXC8H17(+M) = S3XC8H17(+M) 5.13E+00 3.23 16847.8!BS 08TSAb LOW / 5.10E-44 18.749 -602.9 / TROE / -20.15 205.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicatePXC7H15(+M) = S3XC7H15(+M) 1.17E+02 2.85 17247.2!BS 08TSAa LOW / 1.90E-31 14.521 -599.0 / TROE / -8.10 259.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC6H13(+M) = S2XC6H13(+M) 6.98E+00 3.20 16557.7!BS 07TSA LOW / 2.00E-26 12.833 -600.7 / TROE / -10.14 307.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC5H11(+M) = SXC5H11(+M) 1.00E+12 0.00 22453.1!BS 98TSA LOW / 2.00E-26 12.833 -600.7 / TROE / -10.14 307.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!Primary -> Secondary H_1,5 shift: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!PXC12H25(+M) = S4XC12H25(+M) 2.29E+01 2.82 10755.6!BS 08TSAb LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC11H23(+M) = S4XC11H23(+M) 2.29E+01 2.82 10755.6!BS 08TSAb LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC10H21(+M) = S4XC10H21(+M) 2.29E+01 2.82 10755.6!BS 08TSAb LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicatePXC9H19(+M) = S4XC9H19(+M) 2.29E+01 2.82 10755.6!BS 08TSAb LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC8H17(+M) = S3XC8H17(+M) 2.29E+01 2.82 10755.6!BS 08TSAb LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicatePXC7H15(+M) = S2XC7H15(+M) 6.76E+02 2.39 10405.9!BS 08TSAa LOW / 5.40E-26 13.202 -602.6 / TROE / -25.39 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC6H13(+M) = SXC6H13(+M) 1.83E+02 2.55 10960.3!BS 07TSA LOW / 5.40E-26 13.087 -602.6 / TROE / -25.38 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!Primary -> Secondary H_1,6 shift !

53


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!PXC12H25(+M) = S5XC12H25(+M) 2.95E+00 3.08 11015.9!BS 08TSAb LOW / 3.90E-34 15.855 -606.2 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC11H23(+M) = S5XC11H23(+M) 2.95E+00 3.08 11015.9!BS 08TSAb LOW / 3.90E-34 15.855 -606.2 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC10H21(+M) = S4XC10H21(+M) 2.95E+00 3.08 11015.9!BS 08TSAb LOW / 3.90E-34 15.855 -606.2 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicatePXC9H19(+M) = S3XC9H19(+M) 2.95E+00 3.08 11015.9!BS 08TSAb LOW / 3.90E-34 15.855 -606.2 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicatePXC8H17(+M) = S2XC8H17(+M) 2.95E+00 3.08 11015.9!BS 08TSAb LOW / 3.90E-34 15.855 -606.2 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC7H15(+M) = SXC7H15(+M) 2.45E+02 2.51 12502.2!BS 08TSAa LOW / 3.30E-30 14.309 -602.5 / TROE / -27.19 220.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!Secondary -> Secondary H_1,4 shift !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!S3XC12H25(+M) = S5XC12H25(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC12H25(+M) = S5XC12H25(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicateSXC12H25(+M) = S4XC12H25(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S3XC11H23(+M) = S4XC11H23(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC11H23(+M) = S5XC11H23(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC11H23(+M) = S4XC11H23(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicateS4XC10H21(+M) = S2XC10H21(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/

54


!S4XC10H21(+M) = SXC10H21(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicateSXC9H19(+M) = S4XC9H19(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S3XC9H19(+M) = S2XC9H19(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC8H17(+M) = S3XC8H17(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC7H15(+M) = S2XC7H15(+M) 2.45E+01 3.09 18107.5!BS 08TSAa LOW / 1.30E-32 14.834 -602.6 / TROE / -28.41 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!Secondary -> Secondary H_1,5 shift !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!SXC12H25(+M) = S5XC12H25(+M) 1.86E+00 3.27 13197.7!BS 08TSAb LOW / 3.00E-27 13.481 -606.5 / TROE / -19.70 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicateS2XC12H25(+M) = S5XC12H25(+M) 1.86E+00 3.27 13197.7!BS 08TSAb LOW / 3.00E-27 13.481 -606.5 / TROE / -19.70 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicateS3XC12H25(+M) = S4XC12H25(+M) 1.86E+00 3.27 13197.7!BS 08TSAb LOW / 3.00E-27 13.481 -606.5 / TROE / -19.70 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC11H23(+M) = S5XC11H23(+M) 1.86E+00 3.27 13197.7!BS 08TSAb LOW / 3.00E-27 13.481 -606.5 / TROE / -19.70 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC11H23(+M) = S4XC11H23(+M) 1.86E+00 3.27 13197.7!BS 08TSAb LOW / 3.00E-27 13.481 -606.5 / TROE / -19.70 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC10H21(+M) = S3XC10H21(+M) 1.86E+00 3.27 13197.7!BS 08TSAb LOW / 3.00E-27 13.481 -606.5 / TROE / -19.70 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC10H21(+M) = S4XC10H21(+M) 1.86E+00 3.27 13197.7!BS 08TSAb LOW / 3.00E-27 13.481 -606.5 / TROE / -19.70 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicateSXC9H19(+M) = S2XC9H19(+M) 1.86E+00 3.27 13197.7!BS 08TSAb LOW / 3.00E-27 13.481 -606.5 / TROE / -19.70 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicate

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SXC8H17(+M) = S2XC8H17(+M) 1.86E+00 3.27 13197.7!BS 08TSAb LOW / 3.00E-27 13.481 -606.5 / TROE / -19.70 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!Secondary -> Secondary H_1,6 shift !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!S2XC12H25(+M) = S4XC12H25(+M) 2.95E+00 3.08 12865.9!BS Est (see notes) LOW / 3.90E-34 15.855 1243.8 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC12H25(+M) = S5XC12H25(+M) 2.95E+00 3.08 12865.9!BS Est (see notes) LOW / 3.90E-34 15.855 1243.8 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicateS2XC11H23(+M) = S3XC11H23(+M) 2.95E+00 3.08 12865.9!BS Est (see notes) LOW / 3.90E-34 15.855 1243.8 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC11H23(+M) = S4XC11H23(+M) 2.95E+00 3.08 12865.9!BS Est (see notes) LOW / 3.90E-34 15.855 1243.8 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicateSXC10H21(+M) = S3XC10H21(+M) 2.95E+00 3.08 12865.9!BS Est (see notes) LOW / 3.90E-34 15.855 1243.8 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC9H19(+M) = S2XC9H19(+M) 2.95E+00 3.08 12865.9!BS Est (see notes) LOW / 3.90E-34 15.855 1243.8 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/duplicate!!! Reactions of NC12H26! PXC11H23+CH3 = NC12H26 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) PXC10H21+C2H5 = NC12H26 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC9H19+nC3H7 = NC12H26 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC8H17+pC4H9 = NC12H26 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC7H15+PXC5H11 = NC12H26 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) PXC6H13+PXC6H13 = NC12H26 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) NC12H26+OH = PXC12H25+H2O 2.73E+07 1.81 868.3 ! 09SI/MI NC12H26+OH = SXC12H25+H2O 1.41E+10 0.94 504.7 ! 09SI/MI NC12H26+OH = S2XC12H25+H2O 1.14E+07 1.81 -1015.4 ! 09SI/MI NC12H26+OH = S3XC12H25+H2O 1.12E+12 0.32 846.5 ! 09SI/MI NC12H26+OH = S4XC12H25+H2O 1.12E+12 0.32 846.5 ! 09SI/MI NC12H26+OH = S5XC12H25+H2O 1.12E+12 0.32 846.5 ! 09SI/MI NC12H26+O2 = PXC12H25+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) NC12H26+O2 = SXC12H25+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC12H26+O2 = S2XC12H25+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC12H26+O2 = S3XC12H25+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC12H26+O2 = S4XC12H25+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC12H26+O2 = S5XC12H25+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC12H26+HO2 = PXC12H25+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. NC12H26+HO2 = SXC12H25+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2) EDames NC12H26+HO2 = S2XC12H25+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2) EDames NC12H26+HO2 = S3XC12H25+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2) EDames NC12H26+HO2 = S4XC12H25+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2) EDames NC12H26+HO2 = S5XC12H25+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2) EDames NC12H26+H = PXC12H25+H2 6.45E-02 4.70 3679 !10LV NC12H26+H = SXC12H25+H2 6.34E-02 4.65 1340 !10LV NC12H26+H = S2XC12H25+H2 6.34E-02 4.65 1340 !10LV

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NC12H26+H = S3XC12H25+H2 6.34E-02 4.65 1340 !10LV NC12H26+H = S4XC12H25+H2 6.34E-02 4.65 1340 !10LV NC12H26+H = S5XC12H25+H2 6.34E-02 4.65 1340 !10LV NC12H26+O = PXC12H25+OH 1.49E+00 4.17 2766 !10LV NC12H26+O = SXC12H25+OH 3.65E+01 3.75 825 !10LV NC12H26+O = S2XC12H25+OH 3.65E+01 3.75 825 !10LV NC12H26+O = S3XC12H25+OH 3.65E+01 3.75 825 !10LV NC12H26+O = S4XC12H25+OH 3.65E+01 3.75 825 !10LV NC12H26+O = S5XC12H25+OH 3.65E+01 3.75 825 !10LV NC12H26+CH3 = PXC12H25+CH4 5.16E-08 6.08 6223 !10LV NC12H26+CH3 = SXC12H25+CH4 2.82E-07 5.89 4768 !10LV NC12H26+CH3 = S2XC12H25+CH4 2.82E-07 5.89 4768 !10LV NC12H26+CH3 = S3XC12H25+CH4 2.82E-07 5.89 4768 !10LV NC12H26+CH3 = S4XC12H25+CH4 2.82E-07 5.89 4768 !10LV NC12H26+CH3 = S5XC12H25+CH4 2.82E-07 5.89 4768 !10LV

!!! Low T of C12 (Global)!!PXC12H25 + O2 = PC12H25O2 3.00E+48 -11.66 10000.0 ! 10HW Fit!SXC12H25 + O2 = PC12H25O2 3.00E+48 -11.66 10000.0 ! 10HW Fit!S2XC12H25 + O2 = PC12H25O2 3.00E+48 -11.66 10000.0 ! 10HW Fit!S3XC12H25 + O2 = PC12H25O2 3.00E+48 -11.66 10000.0 ! 10HW Fit!S4XC12H25 + O2 = PC12H25O2 3.00E+48 -11.66 10000.0 ! 10HW Fit!S5XC12H25 + O2 = PC12H25O2 3.00E+48 -11.66 10000.0 ! 10HW Fit!!PC12H25O2 => P12OOHX2 2.00E+12 0.00 17017.2!P12OOHX2 => PC12H25O2 1.00E+11 0.00 12500.0!P12OOHX2 = C12H24 + HO2 8.50E+12 0.00 25573.6!P12OOHX2 + O2 => OC12OOH + OH 4.00E+11 0.00 0.!OC12OOH => CH2O + 4C2H4 + C2H5 + OH + CO 7.00E+14 0.00 42065.0

!! Cycloalkanes reactions!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Butylcyclohexane !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Inital C-C bond fission of butylcyclohexane!PXC3H6cC6H11+CH3 = C4H9cC6H11 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) PXC2H4cC6H11+C2H5 = C4H9cC6H11 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5)PXCH2cC6H11+nC3H7 = C4H9cC6H11 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5)cC6H11+pC4H9 = C4H9cC6H11 1.29E+14 -0.35 0.0 ! 88TSA (iC3H7+nC3H7)C4H9cC6H11 = C10H20-5 4.17E+15 0.00 74000.0 ! HW EST C4H9cC6H11 = C4H9-2-1C6H11 4.17E+15 0.00 74000.0 ! HW EST !! Reactions of C10H20 isomers - X-C6H12 and X-C7H14 isomers lumped -!C10H20-5 = SAXC7H13+nC3H7 2.14E+23 -2.03 74958.0 ! 08/TSAwip C10H20-5 = C7H14+C3H6 1.42E+07 1.65 53752.0 ! 08/TSAwipC10H20-5+H = nC3H7+C7H14 8.00E+21 -2.39 11180.0 ! =(C3H6+H)C10H20-5+H = pC4H9+C6H12 8.00E+21 -2.39 11180.0 ! =(C3H6+H) !C4H9-2-1C6H11 = PAXCH2-2-1C6H11+nC3H7 2.14E+23 -2.03 74958.0 ! 08/TSAwipC4H9-2-1C6H11 = CH3-2-1C6H11+C3H6 1.42E+07 1.65 53752.0 ! 08/TSAwipC4H9-2-1C6H11+H = nC3H7+CH3-2-1C6H11 1.60E+22 -2.39 11180.0 ! EstimatedC4H9-2-1C6H11+H = C6H12+pC4H9 8.00E+21 -2.39 11180.0 ! =(iC4H8+H) TS5 1 atm!! H-abstractions butylcyclohexane!C4H9cC6H11+H = S3XC4H8cC6H11+H2 3.10E+05 2.51 4286.0 ! 10LVC4H9cC6H11+H = S2XC4H8cC6H11+H2 2.35E+05 2.53 4218.0 ! 10LVC4H9cC6H11+H = SXC4H8cC6H11+H2 3.80E+05 2.50 4467.0 ! 10LVC4H9cC6H11+H = PXC4H8cC6H11+H2 3.06E+05 2.59 6603.0 ! 10LVC4H9cC6H11+H = C4H9TXcC6H10+H2 3.83E+05 2.41 2653.0 ! 10LVC4H9cC6H11+H = C4H9S2XcC6H10+H2 4.56E+05 2.54 5324.0 ! 10LV

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C4H9cC6H11+H = C4H9S3XcC6H10+H2 2.76E+05 2.60 4078.0 ! 10LVC4H9cC6H11+H = C4H9S4XcC6H10+H2 2.85E+05 2.52 4463.0 ! 10LVC4H9cC6H11+O = PXC4H8cC6H11+OH 2.20E+06 2.40 5504.0 ! 86/CW C4H9cC6H11+O = SXC4H8cC6H11+OH 3.10E+05 2.50 2225.0 ! 86/CWC4H9cC6H11+O = S2XC4H8cC6H11+OH 3.10E+05 2.50 2225.0 ! 86/CWC4H9cC6H11+O = S3XC4H8cC6H11+OH 3.10E+05 2.50 2225.0 ! 86/CWC4H9cC6H11+O = C4H9TXcC6H10+OH 1.57E+05 2.50 1110.0 ! (iC4H10+O) C4H9cC6H11+O = C4H9S2XcC6H10+OH 9.52E+04 2.71 2106.0 ! (C3H8+O)C4H9cC6H11+O = C4H9S3XcC6H10+OH 9.52E+04 2.71 2106.0 ! (C3H8+O)C4H9cC6H11+O = C4H9S4XcC6H10+OH 4.76E+04 2.71 2106.0 ! (C3H8+O)C4H9cC6H11+OH = S3XC4H8cC6H11+H2O 4.64E+03 2.83 -1746.0 ! 10LV C4H9cC6H11+OH = S2XC4H8cC6H11+H2O 3.49E+03 2.82 -1428.0 ! 10LV C4H9cC6H11+OH = SXC4H8cC6H11+H2O 3.67E+03 2.87 -1026.0 ! 10LV C4H9cC6H11+OH = PXC4H8cC6H11+H2O 7.53E+03 2.90 605.0 ! 10LV C4H9cC6H11+OH = C4H9TXcC6H10+H2O 1.43E+03 2.92 -2653.0 ! 10LV C4H9cC6H11+OH = C4H9S2XcC6H10+H2O 1.30E+04 2.86 -1846.0 ! 10LV C4H9cC6H11+OH = C4H9S3XcC6H10+H2O 1.03E+04 2.86 -1197.0 ! 10LV C4H9cC6H11+OH = C4H9S4XcC6H10+H2O 8.04E+03 2.88 -1226.0 ! 10LV C4H9cC6H11+O2 = PXC4H8cC6H11+HO2 2.00E+13 0.00 50930.0 ! =(C3H8+O2) C4H9cC6H11+O2 = SXC4H8cC6H11+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) C4H9cC6H11+O2 = S2XC4H8cC6H11+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2)C4H9cC6H11+O2 = S3XC4H8cC6H11+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2)C4H9cC6H11+O2 = C4H9TXcC6H10+HO2 4.00E+13 0.00 44000.0 ! =(iC4H10+O2) C4H9cC6H11+O2 = C4H9S2XcC6H10+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)C4H9cC6H11+O2 = C4H9S3XcC6H10+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)C4H9cC6H11+O2 = C4H9S4XcC6H10+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2)C4H9cC6H11+HO2 = PXC4H8cC6H11+H2O2 3.05E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL.C4H9cC6H11+HO2 = SXC4H8cC6H11+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) C4H9cC6H11+HO2 = S2XC4H8cC6H11+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) C4H9cC6H11+HO2 = S3XC4H8cC6H11+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) C4H9cC6H11+HO2 = C4H9TXcC6H10+H2O2 1.24E+03 2.77 10500.0 ! =(iC4H10+HO2) C4H9cC6H11+HO2 = C4H9S2XcC6H10+H2O2 2.81E+02 3.25 14998.0 ! 10LV cyclohexaneC4H9cC6H11+HO2 = C4H9S3XcC6H10+H2O2 2.81E+02 3.25 14998.0 ! 10LV cyclohexaneC4H9cC6H11+HO2 = C4H9S4XcC6H10+H2O2 1.40E+02 3.25 14998.0 ! 10LV cyclohexaneC4H9cC6H11+CH3 = S3XC4H8cC6H11+CH4 9.91E+01 3.26 13774.0 ! 10LVC4H9cC6H11+CH3 = S2XC4H8cC6H11+CH4 3.23E+01 3.29 11053.0 ! 10LVC4H9cC6H11+CH3 = SXC4H8cC6H11+CH4 1.78E+02 3.14 11394.0 ! 10LVC4H9cC6H11+CH3 = PXC4H8cC6H11+CH4 2.75E+01 3.26 10901.0 ! 10LVC4H9cC6H11+CH3 = C4H9TXcC6H10+CH4 9.99E+00 3.29 8715.0 ! 10LVC4H9cC6H11+CH3 = C4H9S2XcC6H10+CH4 2.28E+02 3.20 11161.0 ! 10LVC4H9cC6H11+CH3 = C4H9S3XcC6H10+CH4 2.15E+02 3.17 11468.0 ! 10LVC4H9cC6H11+CH3 = C4H9S4XcC6H10+CH4 1.43E+02 3.24 11347.0 ! 10LV!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Reactions of butylcyclohexyl (C10H19) radicals !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C-C bond beta scission reactions!PXC4H8cC6H11(+M) = PXC2H4cC6H11+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC4H8cC6H11(+M) = PXCH2cC6H11+C3H6(+M) 6.03E+10 0.84 27820.0 ! 08TSAb LOW / 1.00E-43 18.591 -602.5 / TROE / -43.32 200.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC4H8cC6H11(+M) = cC6H11+C4H81(+M) 5.81E+10 0.85 23824.1 ! 08TSAc (2-methyl-pent-4-yl) LOW / 8.90E-37 16.685 -661.7 / TROE / -64.15 179.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC4H8cC6H11(+M) = C3H5cC6H11+CH3(+M) 9.55E+09 1.08 29387.7 ! 08TSAb LOW / 5.30E-46 19.133 -602.7 / TROE / -34.36 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S3XC4H8cC6H11(+M) = C2H3cC6H11+C2H5(+M) 6.76E+09 1.11 27023.2 ! 08TSAb

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LOW / 8.20E-43 18.276 -602.9 / TROE / -30.04 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC4H8cC6H11(+M) = PX10-4C10H19(+M) 6.03E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!C4H9TXcC6H10(+M) = CH2cC6H10+nC3H7(+M) 3.63E+11 0.68 24579.2 ! 08TSAc (2-methyl-pent-4-yl)! LOW / 1.10E-39 17.57 -603.1 /! TROE / -31.51 219 28 50000.0 /! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C4H9TXcC6H10(+M) = PXC4H8-2-1C6H11(+M) 6.03E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C4H9S2XcC6H10(+M) = cC6H10+pC4H9(+M) 5.47E+11 0.50 27798.1 ! 08TSAc (2-methyl-pent-4-yl) LOW / 8.50E-37 16.21 -603.1 / TROE / -26.70 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C4H9S2XcC6H10(+M) = PX10-5C10H19(+M) 3.01E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C4H9S2XcC6H10(+M) = PXC3H6-3-1C7H13(+M) 3.01E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C4H9S3XcC6H10(+M) = S4XC10H19(+M) 3.01E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C4H9S3XcC6H10(+M) = PXC2H4-4-1C8H15(+M) 3.01E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C4H9S4XcC6H10(+M) = PXCH2-5-1C9H17(+M) 6.03E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!! Bimolecular reactions!PXC4H8cC6H11+H(+M) = C4H9cC6H11(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 1.50E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC4H8cC6H11+H = cC6H11+pC4H9 1.70E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC4H8cC6H11+H = cC6H11+pC4H9 1.85E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC4H8cC6H11+H = cC6H11+pC4H9 1.55E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atmPXC4H8cC6H11+O = PXC3H6cC6H11+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) !!SXC4H8cC6H11+H(+M) = C4H9cC6H11(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/

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!SXC4H8cC6H11+H = cC6H11+pC4H9 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)0.1 atm SXC4H8cC6H11+H = cC6H11+pC4H9 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!SXC4H8cC6H11+H = cC6H11+pC4H9 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!S2XC4H8cC6H11+H(+M) = C4H9cC6H11(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC4H8cC6H11+H = cC6H11+pC4H9 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)0.1 atm S2XC4H8cC6H11+H = cC6H11+pC4H9 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!S2XC4H8cC6H11+H = cC6H11+pC4H9 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!S3XC4H8cC6H11+H(+M) = C4H9cC6H11(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S3XC4H8cC6H11+H = cC6H11+pC4H9 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)0.1 atm S3XC4H8cC6H11+H = cC6H11+pC4H9 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!S3XC4H8cC6H11+H = cC6H11+pC4H9 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!C4H9TXcC6H10+H(+M) = C4H9cC6H11(+M) 2.40E+13 0.00 0.0 ! =(tC4H9+H) LOW / 1.47E+61 -12.94 8000.0 / TROE / 0.000 1456.4 1000.0 10000.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C4H9TXcC6H10+H = cC6H11+pC4H9 2.80E+34 -5.69 20500.0 ! =(tC4H9+H) C4H9TXcC6H10+H = cC6H11+pC4H9 2.60E+36 -6.12 25640.0 ! =(tC4H9+H)!C4H9TXcC6H10+H = cC6H11+pC4H9 2.60E+36 -6.12 25640.0 ! =(tC4H9+H)!!C4H9S2XcC6H10+H(+M) = C4H9cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C4H9S2XcC6H10+H = cC6H11+pC4H9 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm C4H9S2XcC6H10+H = cC6H11+pC4H9 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!C4H9S2XcC6H10+H = cC6H11+pC4H9 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!C4H9S3XcC6H10+H(+M) = C4H9cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C4H9S3XcC6H10+H = cC6H11+pC4H9 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm C4H9S3XcC6H10+H = cC6H11+pC4H9 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!C4H9S3XcC6H10+H = cC6H11+pC4H9 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!C4H9S4XcC6H10+H(+M) = C4H9cC6H11(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C4H9S4XcC6H10+H = cC6H11+pC4H9 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm C4H9S4XcC6H10+H = cC6H11+pC4H9 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!C4H9S4XcC6H10+H = cC6H11+pC4H9 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!! Internal H transfer reactions!!PXC4H8cC6H11 = S3XC4H8cC6H11 7.14E+08 0.93 17627.0 ! 09/SI-WA PXC4H8cC6H11 = C4H9TXcC6H10 5.10E+08 0.73 9950.0 ! 09/SI-WA PXC4H8cC6H11 = C4H9S2XcC6H10 1.20E+09 0.74 11027.0 ! 09/SI-WA PXC4H8cC6H11 = C4H9S3XcC6H10 9.76E+07 0.80 18020.0 ! 09/SI-WA PXC4H8cC6H11 = C4H9S4XcC6H10 3.33E+07 0.84 26554.0 ! 09/SI-WASXC4H8cC6H11 = C4H9TXcC6H10 3.57E+08 0.93 17967.0 ! 09/SI-WASXC4H8cC6H11 = C4H9S2XcC6H10 1.05E+09 0.82 15027.0 ! 09/SI-WASXC4H8cC6H11 = C4H9S3XcC6H10 3.95E+08 0.79 18372.0 ! 09/SI-WASXC4H8cC6H11 = C4H9S4XcC6H10 1.75E+08 0.78 24300.0 ! 09/SI-WA

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S2XC4H8cC6H11 = C4H9S2XcC6H10 4.58E+08 0.90 22900.0 ! 09/SI-WAS2XC4H8cC6H11 = C4H9S3XcC6H10 4.94E+08 0.78 18644.0 ! 09/SI-WAS2XC4H8cC6H11 = C4H9S4XcC6H10 7.97E+08 0.78 22740.0 ! 09/SI-WAS3XC4H8cC6H11 = C4H9S3XcC6H10 4.65E+08 1.02 28687.0 ! 09/SI-WAS3XC4H8cC6H11 = C4H9S4XcC6H10 1.19E+09 0.92 22700.0 ! 09/SI-WA !!! Reactions of C10H19 alkenyl radicals!!PX10-4C10H19(+M) = SAX6-4C10H19(+M) 1.46E+11 0.00 10516.8 ! Est-2 LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PX10-4C10H19(+M) = PX1-4C8H15+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXC4H8-2-1C6H11(+M) = SAXC4H8-2-1C6H11(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC4H8-2-1C6H11(+M) = PXC2H4-2-1C6H11+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PX10-5C10H19(+M) = SAX4-5C10H19(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PX10-5C10H19(+M) = PX1-3C8H15+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC3H6-3-1C7H13(+M) = C3H7-3-TAX1C7H13(+M) 8.60E+01 2.62 8722.9 ! 08TSAc & Est-2 LOW / 8.10E-33 15.214 -677.4 / TROE / -30.39 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC3H6-3-1C7H13(+M) = PXCH2-3-1C7H13+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S4XC10H19(+M) = SAXC10H19(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S4XC10H19(+M) = C6H12+C4H7(+M) 5.50E+11 0.55 28084.3 ! 08TSAb LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S4XC10H19(+M) = C7H12-16+nC3H7(+M) 5.50E+11 0.55 28084.3 ! 08TSAb LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC2H4-4-1C8H15(+M) = C2H5-4-SAX1C8H14(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC2H4-4-1C8H15(+M) = S4XC8H15+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb

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LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-5-1C9H17(+M) = CH3-5-SAX1C9H16(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXCH2-5-1C9H17(+M) = C6H10-15+pC4H9(+M) 1.76E+11 0.57 28791.6 ! 08TSAc (2-methyl-pent-4-yl) LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-5-1C9H17(+M) = C4H7+C6H12(+M) 1.76E+11 0.57 28791.6 ! 08TSAc (2-methyl-pent-4-yl) LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! !!SAX6-4C10H19(+M) = nC3H7+C7H12-13(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SAX6-4C10H19(+M) = C2H5+C8H14-13(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SAXC4H8-2-1C6H11(+M) = CH2-3-1C7H12+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SAX4-5C10H19(+M) = C2H5+C8H14-13(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C3H7-3-TAX1C7H13(+M) = CH2-3-1C7H12+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C3H7-3-TAX1C7H13(+M) = CH2-3-1C6H10+nC3H7(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SAXC10H19(+M) = C4H6+PXC6H13(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C2H5-4-SAX1C8H14(+M) = C8H14-13+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C2H5-4-SAX1C8H14(+M) = C6H10-13+pC4H9(+M) 3.39E+11 0.66 31262.9 ! 08/TSAwip (-1kcal/mol Cs-Ct) LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3-5-SAX1C9H16(+M) = C4H6+SXC6H13(+M) 3.39E+11 0.66 31262.9 ! 08/TSAwip (-1kcal/mol Cs-Ct)

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LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Propylcyclohexane !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Inital C-C bond fission of propylcyclohexane!PXC2H4cC6H11+CH3 = C3H7cC6H11 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) PXCH2cC6H11+C2H5 = C3H7cC6H11 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5)cC6H11+nC3H7 = C3H7cC6H11 1.29E+14 -0.35 0.0 ! 88TSA (iC3H7+nC3H7)C3H7cC6H11 = C9H18-4 4.17E+15 0.00 74000.0 ! HW ESTC3H7cC6H11 = C3H7-2-1C6H11 4.17E+15 0.00 74000.0 ! HW EST!! Reactions of C9H18 isomers (X-C6H12 isomers lumped)!C9H18-4 = SAXC7H13+C2H5 1.07E+23 -2.03 74958.0 ! 08/TSAwipC9H18-4 = SAXC6H11+nC3H7 1.07E+23 -2.03 74958.0 ! 08/TSAwip C9H18-4 = C6H12+C3H6 1.42E+07 1.65 53752.0 ! 08/TSAwipC9H18-4+H = pC4H9+C5H10 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C9H18-4+H = C6H12+nC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H) !C3H7-2-1C6H11 = PAXCH2-2-1C6H11+C2H5 1.07E+23 -2.03 74958.0 ! 08/TSAwipC3H7-2-1C6H11 = PAXCH2-2-1C5H9+nC3H7 1.07E+23 -2.03 74958.0 ! 08/TSAwipC3H7-2-1C6H11 = CH3-2-1C5H9+C3H6 1.42E+07 1.65 53752.0 ! 08/TSAwipC3H7-2-1C6H11+H = CH3-2-1C5H9+nC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C3H7-2-1C6H11+H = C6H12+nC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H) !! H-abstractions propylcyclohexane!C3H7cC6H11+H = S2XC3H6cC6H11+H2 3.80E+05 2.44 4688.0 ! 10LVC3H7cC6H11+H = SXC3H6cC6H11+H2 4.17E+05 2.49 4470.0 ! 10LVC3H7cC6H11+H = PXC3H6cC6H11+H2 2.61E+05 2.57 6628.0 ! 10LVC3H7cC6H11+H = C3H7TXcC6H10+H2 4.13E+05 2.36 2835.0 ! 10LVC3H7cC6H11+H = C3H7S2XcC6H10+H2 3.92E+05 2.53 4353.0 ! 10LVC3H7cC6H11+H = C3H7S3XcC6H10+H2 3.03E+05 2.58 4116.0 ! 10LVC3H7cC6H11+H = C3H7S4XcC6H10+H2 2.52E+05 2.53 4406.0 ! 10LVC3H7cC6H11+O = PXC3H6cC6H11+OH 2.20E+06 2.40 5504.0 ! 86/CW C3H7cC6H11+O = SXC3H6cC6H11+OH 3.10E+05 2.50 2225.0 ! 86/CWC3H7cC6H11+O = S2XC3H6cC6H11+OH 3.10E+05 2.50 2225.0 ! 86/CWC3H7cC6H11+O = C3H7TXcC6H10+OH 1.57E+05 2.50 1110.0 ! (iC4H10+O) C3H7cC6H11+O = C3H7S2XcC6H10+OH 9.52E+04 2.71 2106.0 ! (C3H8+O)C3H7cC6H11+O = C3H7S3XcC6H10+OH 9.52E+04 2.71 2106.0 ! (C3H8+O)C3H7cC6H11+O = C3H7S4XcC6H10+OH 4.76E+04 2.71 2106.0 ! (C3H8+O)C3H7cC6H11+OH = S2XC3H6cC6H11+H2O 3.63E+03 2.81 -1585.0 ! 10LVC3H7cC6H11+OH = SXC3H6cC6H11+H2O 4.14E+03 2.85 -1084.0 ! 10LVC3H7cC6H11+OH = PXC3H6cC6H11+H2O 6.28E+03 2.90 426.0 ! 10LV C3H7cC6H11+OH = C3H7TXcC6H10+H2O 1.43E+03 2.92 -2601.0 ! 10LV C3H7cC6H11+OH = C3H7S2XcC6H10+H2O 7.79E+03 2.85 -1764.0 ! 10LV C3H7cC6H11+OH = C3H7S3XcC6H10+H2O 9.94E+03 2.86 -1139.0 ! 10LV C3H7cC6H11+OH = C3H7S4XcC6H10+H2O 6.70E+03 2.86 -1149.0 ! 10LV C3H7cC6H11+O2 = PXC3H6cC6H11+HO2 2.00E+13 0.00 50930.0 ! =(C3H8+O2) C3H7cC6H11+O2 = SXC3H6cC6H11+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) C3H7cC6H11+O2 = S2XC3H6cC6H11+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2)C3H7cC6H11+O2 = C3H7TXcC6H10+HO2 4.00E+13 0.00 44000.0 ! =(iC4H10+O2) C3H7cC6H11+O2 = C3H7S2XcC6H10+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)C3H7cC6H11+O2 = C3H7S3XcC6H10+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)C3H7cC6H11+O2 = C3H7S4XcC6H10+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2)C3H7cC6H11+HO2 = PXC3H6cC6H11+H2O2 3.05E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL.C3H7cC6H11+HO2 = SXC3H6cC6H11+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) C3H7cC6H11+HO2 = S2XC3H6cC6H11+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) C3H7cC6H11+HO2 = C3H7TXcC6H10+H2O2 1.24E+03 2.77 10500.0 ! =(iC4H10+HO2) C3H7cC6H11+HO2 = C3H7S2XcC6H10+H2O2 2.81E+02 3.25 14998.0 ! 10LV cyclohexaneC3H7cC6H11+HO2 = C3H7S3XcC6H10+H2O2 2.81E+02 3.25 14998.0 ! 10LV cyclohexaneC3H7cC6H11+HO2 = C3H7S4XcC6H10+H2O2 1.40E+02 3.25 14998.0 ! 10LV cyclohexaneC3H7cC6H11+CH3 = S2XC3H6cC6H11+CH4 7.38E+01 3.30 13603.0 ! 10LVC3H7cC6H11+CH3 = SXC3H6cC6H11+CH4 4.90E+01 3.25 11163.0 ! 10LVC3H7cC6H11+CH3 = PXC3H6cC6H11+CH4 5.32E+01 3.10 11666.0 ! 10LV

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C3H7cC6H11+CH3 = C3H7TXcC6H10+CH4 6.34E+00 3.27 8906.0 ! 10LVC3H7cC6H11+CH3 = C3H7S2XcC6H10+CH4 3.37E+01 3.36 10569.0 ! 10LVC3H7cC6H11+CH3 = C3H7S3XcC6H10+CH4 1.44E+02 3.21 11387.0 ! 10LVC3H7cC6H11+CH3 = C3H7S4XcC6H10+CH4 3.00E+01 3.28 11233.0 ! 10LV!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Reactions of propylcyclohexyl (C9H17) radicals !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C-C bond beta scission reactions!PXC3H6cC6H11(+M) = PXCH2cC6H11+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC3H6cC6H11(+M) = cC6H11+C3H6(+M) 6.03E+10 0.84 27820.0 ! 08TSAb LOW / 1.00E-43 18.591 -602.5 / TROE / -43.32 200.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S2XC3H6cC6H11(+M) = PX9-3C9H17(+M) 6.03E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC3H6cC6H11(+M) = C2H3cC6H11+CH3(+M) 9.55E+09 1.08 29387.7 ! 08TSAb LOW / 5.30E-46 19.133 -602.7 / TROE / -34.36 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C3H7S2XcC6H10(+M) = cC6H10+nC3H7(+M) 5.47E+11 0.50 27798.1 ! 08TSAc (2-methyl-pent-4-yl) LOW / 8.50E-37 16.21 -603.1 / TROE / -26.70 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7S2XcC6H10(+M) = PX9-4C9H17(+M) 3.01E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7S2XcC6H10(+M) = PXC3H6-3-1C6H11(+M) 3.01E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!C3H7TXcC6H10(+M) = CH2cC6H10+C2H5(+M) 3.63E+11 0.68 24579.2 ! 08TSAc (2-methyl-pent-4-yl)! LOW / 1.10E-39 17.57 -603.1 /! TROE / -31.51 219 28 50000.0 /! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7TXcC6H10(+M) = C3H7-2-PXC6H10(+M) 6.03E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7S3XcC6H10(+M) = S3XC9H17(+M) 3.01E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7S3XcC6H10(+M) = PXC2H4-4-1C7H13(+M) 3.01E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 /

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H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7S4XcC6H10(+M) = PXCH2-5-1C8H15(+M) 6.03E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! Internal H transfer reactions!PXC3H6cC6H11 = C3H7S2XcC6H10 1.05E+09 0.82 15027.0 ! 09/SI-WA PXC3H6cC6H11 = C3H7TXcC6H10 3.57E+08 0.93 17967.0 ! 09/SI-WAPXC3H6cC6H11 = C3H7S3XcC6H10 3.95E+08 0.79 18372.0 ! 09/SI-WAPXC3H6cC6H11 = C3H7S4XcC6H10 1.75E+08 0.78 24300.0 ! 09/SI-WA SXC3H6cC6H11 = C3H7S2XcC6H10 4.58E+08 0.90 22900.0 ! 09/SI-WASXC3H6cC6H11 = C3H7S3XcC6H10 4.94E+08 0.78 18644.0 ! 09/SI-WASXC3H6cC6H11 = C3H7S4XcC6H10 7.97E+08 0.78 22740.0 ! 09/SI-WAS2XC3H6cC6H11 = C3H7S3XcC6H10 4.65E+08 1.02 28687.0 ! 09/SI-WA S2XC3H6cC6H11 = C3H7S4XcC6H10 1.19E+09 0.92 22700.0 ! 09/SI-WA !! Bimolecular reactions!PXC3H6cC6H11+H(+M) = C3H7cC6H11(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 1.50E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC3H6cC6H11+H = cC6H11+nC3H7 1.70E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC3H6cC6H11+H = cC6H11+nC3H7 1.85E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC3H6cC6H11+H = cC6H11+nC3H7 1.55E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atmPXC3H6cC6H11+O = PXC2H4cC6H11+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) !!SXC3H6cC6H11+H(+M) = C3H7cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC3H6cC6H11+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm SXC3H6cC6H11+H = cC6H11+nC3H7 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!SXC3H6cC6H11+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!!!S2XC3H6cC6H11+H(+M) = C3H7cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC3H6cC6H11+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm S2XC3H6cC6H11+H = cC6H11+nC3H7 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!S2XC3H6cC6H11+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!C3H7S2XcC6H10+H(+M) = C3H7cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7S2XcC6H10+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm C3H7S2XcC6H10+H = cC6H11+nC3H7 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!C3H7S2XcC6H10+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!C3H7TXcC6H10+H(+M) = C3H7cC6H11(+M) 2.40E+13 0.00 0.0 ! =(tC4H9+H) LOW / 1.47E+61 -12.94 8000.0 / TROE / 0.000 1456.4 1000.0 10000.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7TXcC6H10+H = cC6H11+nC3H7 2.80E+34 -5.69 20500.0 ! =(tC4H9+H) C3H7TXcC6H10+H = cC6H11+nC3H7 2.60E+36 -6.12 25640.0 ! =(tC4H9+H)!C3H7TXcC6H10+H = cC6H11+nC3H7 2.60E+36 -6.12 25640.0 ! =(tC4H9+H)!!C3H7S3XcC6H10+H(+M) = C3H7cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 /

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TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7S3XcC6H10+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm C3H7S3XcC6H10+H = cC6H11+nC3H7 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!C3H7S3XcC6H10+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!C3H7S4XcC6H10+H(+M) = C3H7cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7S4XcC6H10+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm C3H7S4XcC6H10+H = cC6H11+nC3H7 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!C3H7S4XcC6H10+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!! Reactions of C9H17 alkenyl radicals!PX9-3C9H17(+M) = PX1-3C7H13+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PX9-3C9H17(+M) = SAX5-3C9H17(+M) 1.46E+11 0.00 10516.8 ! Est-2LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PX9-4C9H17(+M) = PX1-3C7H13+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PX9-4C9H17(+M) = SAX6-4C9H17(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC3H6-3-1C6H11(+M) = PXCH2-3-1C6H11+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC3H6-3-1C6H11(+M) = C3H7-3-TAX1C6H10(+M) 8.60E+01 2.62 8722.9 ! 08TSAc & Est-2 LOW / 8.10E-33 15.214 -677.4 / TROE / -30.39 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7-2-PXC6H10(+M) = PXC2H4-2-1C5H9+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C3H7-2-PXC6H10(+M) = C3H7-2-SAXC6H10(+M) 1.46E+11 0.00 10516.8 ! Est-2 LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S3XC9H17(+M) = C7H12-16+C2H5(+M) 5.50E+11 0.55 28084.3 ! 08TSAb LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S3XC9H17(+M) = C5H10+C4H7(+M) 5.50E+11 0.55 28084.3 ! 08TSAb LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S3XC9H17(+M) = SAXC9H17(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/

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!PXC2H4-4-1C7H13(+M) = S3XC7H13+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC2H4-4-1C7H13(+M) = C2H5-4-SAX1C7H12(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXCH2-5-1C8H15(+M) = CH3-5-SAX1C8H14(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-5-1C8H15(+M) = C5H10+C4H7(+M) 1.76E+11 0.57 28791.6 ! 08TSAc (2-methyl-pent-4-yl) LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-5-1C8H15(+M) = C6H10-15+nC3H7(+M) 1.76E+11 0.57 28791.6 ! 08TSAc (2-methyl-pent-4-yl) LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! !SAX5-3C9H17(+M) = C6H10-13+nC3H7(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SAX6-4C9H17(+M) = C7H12-13+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C3H7-3-TAX1C6H10(+M) = CH2-3-1C6H10+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C3H7-2-SAXC6H10(+M) = CH2-3-1C6H10+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SAXC9H17(+M) = PXC5H11+C4H6(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C2H5-4-SAX1C7H12(+M) = C7H12-13+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C2H5-4-SAX1C7H12(+M) = C6H10-12+nC3H7(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3-5-SAX1C8H14(+M) = PXC5H11+C4H6(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! !! Reactions of C9H16

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!C3H5cC6H11+H = C2H4+PXCH2cC6H11 8.00E+21 -2.39 11180.0 ! =(C3H6+H)C3H5cC6H11+O = PXC2H4cC6H11+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O)aC3H5+cC6H11 = C3H5cC6H11 1.15E+14 -0.35 0.0 ! 91TSA (aC3H5+iC3H7) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Ethylcyclohexane !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Inital C-C bond fission of Ethylcyclohexane!PXCH2cC6H11+CH3 = C2H5cC6H11 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) cC6H11+C2H5 = C2H5cC6H11 1.95E+14 -0.35 0.0 ! 88TSA (iC3H7+C2H5)C2H5cC6H11 = C8H16-3 4.17E+15 0.00 74000.0 ! HW EST C2H5cC6H11 = C2H5-2-1C6H11 4.17E+15 0.00 74000.0 ! HW EST !! Reactions of C8H16 isomers (X-C5H10 isomers lumped)!C8H16-3 = SAXC5H9+nC3H7 1.07E+23 -2.03 74958.0 ! 08/TSAwip C8H16-3 = C5H10+C3H6 1.42E+07 1.65 53752.0 ! 08/TSAwip C8H16-3+H = C5H10+nC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H)C8H16-3+H = C4H81+pC4H9 8.00E+21 -2.39 11180.0 ! =(C3H6+H)!C2H5-2-1C6H11 = PAXCH2-2-1C4H7+nC3H7 1.07E+23 -2.03 74958.0 ! 08/TSAwip C2H5-2-1C6H11 = C3H6+CH3-2-1C4H7 3.54E+06 1.65 53752.0 ! 08/TSAwip C2H5-2-1C6H11+H = C6H12+C2H5 8.00E+21 -2.39 11180.0 ! =(iC4H8+H) TS5 1 atmC2H5-2-1C6H11+H = nC3H7+CH3-2-1C4H7 1.60E+22 -2.39 11180.0 ! Estimated!! H-abstractions ethylcyclohexane!C2H5cC6H11+H = SXC2H4cC6H11+H2 2.55E+05 2.53 4479.0 ! 10LVC2H5cC6H11+H = PXC2H4cC6H11+H2 3.89E+05 2.51 6827.0 ! 10LVC2H5cC6H11+H = C2H5TXcC6H10+H2 5.22E+05 2.35 2912.0 ! 10LVC2H5cC6H11+H = C2H5S2XcC6H10+H2 3.10E+05 2.58 4216.0 ! 10LVC2H5cC6H11+H = C2H5S3XcC6H10+H2 2.07E+05 2.63 3929.0 ! 10LVC2H5cC6H11+H = C2H5S4XcC6H10+H2 2.07E+05 2.55 4330.0 ! 10LVC2H5cC6H11+O = PXC2H4cC6H11+OH 2.20E+06 2.40 5504.0 ! 86/CW C2H5cC6H11+O = SXC2H4cC6H11+OH 3.10E+05 2.50 2225.0 ! 86/CWC2H5cC6H11+O = C2H5TXcC6H10+OH 1.57E+05 2.50 1110.0 ! (iC4H10+O) C2H5cC6H11+O = C2H5S2XcC6H10+OH 9.52E+04 2.71 2106.0 ! (C3H8+O)C2H5cC6H11+O = C2H5S3XcC6H10+OH 9.52E+04 2.71 2106.0 ! (C3H8+O)C2H5cC6H11+O = C2H5S4XcC6H10+OH 4.76E+04 2.71 2106.0 ! (C3H8+O)C2H5cC6H11+OH = SXC2H4cC6H11+H2O 3.05E+03 2.85 -1229.0 ! 10LVC2H5cC6H11+OH = PXC2H4cC6H11+H2O 8.82E+03 2.90 273.0 ! 10LVC2H5cC6H11+OH = C2H5TXcC6H10+H2O 1.41E+03 2.91 -2538.0 ! 10LVC2H5cC6H11+OH = C2H5S2XcC6H10+H2O 9.23E+03 2.84 -1603.0 ! 10LVC2H5cC6H11+OH = C2H5S3XcC6H10+H2O 1.11E+04 2.84 -1055.0 ! 10LVC2H5cC6H11+OH = C2H5S4XcC6H10+H2O 4.54E+03 2.84 -1012.0 ! 10LVC2H5cC6H11+O2 = PXC2H4cC6H11+HO2 2.00E+13 0.00 50930.0 ! =(C3H8+O2) C2H5cC6H11+O2 = SXC2H4cC6H11+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) C2H5cC6H11+O2 = C2H5TXcC6H10+HO2 4.00E+13 0.00 44000.0 ! =(iC4H10+O2) C2H5cC6H11+O2 = C2H5S2XcC6H10+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)C2H5cC6H11+O2 = C2H5S3XcC6H10+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)C2H5cC6H11+O2 = C2H5S4XcC6H10+HO2 4.00E+13 0.00 49590.0 ! =(C3H8+O2)C2H5cC6H11+HO2 = PXC2H4cC6H11+H2O2 3.05E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL.C2H5cC6H11+HO2 = SXC2H4cC6H11+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) C2H5cC6H11+HO2 = C2H5TXcC6H10+H2O2 1.24E+03 2.77 10500.0 ! =(iC4H10+HO2) C2H5cC6H11+HO2 = C2H5S2XcC6H10+H2O2 2.81E+02 3.25 14998.0 ! 10LV cyclohexaneC2H5cC6H11+HO2 = C2H5S3XcC6H10+H2O2 2.81E+02 3.25 14998.0 ! 10LV cyclohexaneC2H5cC6H11+HO2 = C2H5S4XcC6H10+H2O2 1.40E+02 3.25 14998.0 ! 10LV cyclohexaneC2H5cC6H11+CH3 = SXC2H4cC6H11+CH4 7.13E+01 3.25 13556.0 ! 10LVC2H5cC6H11+CH3 = PXC2H4cC6H11+CH4 2.59E+01 3.32 11110.0 ! 10LVC2H5cC6H11+CH3 = C2H5TXcC6H10+CH4 3.13E+01 3.33 8788.0 ! 10LVC2H5cC6H11+CH3 = C2H5S2XcC6H10+CH4 1.06E+01 3.47 10333.0 ! 10LVC2H5cC6H11+CH3 = C2H5S3XcC6H10+CH4 2.98E+02 3.12 11716.0 ! 10LVC2H5cC6H11+CH3 = C2H5S4XcC6H10+CH4 3.60E+01 3.25 11369.0 ! 10LV!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Reactions of ethylcyclohexyl (C8H15) radicals !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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! C-C bond beta scission reactions!PXC2H4cC6H11(+M) = cC6H11+C2H4(+M) 6.03E+10 0.84 27820.0 ! 08TSAb LOW / 1.00E-43 18.591 -602.5 / TROE / -43.32 200.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SXC2H4cC6H11(+M) = PX8-2C8H15(+M) 6.03E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!C2H5TXcC6H10(+M) = CH2cC6H10+CH3(+M) 3.63E+11 0.68 24579.2 ! 08TSAc (2-methyl-pent-4-yl)! LOW / 1.10E-39 17.57 -603.1 /! TROE / -31.51 219 28 50000.0 /! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C2H5TXcC6H10(+M) = C2H5-2-PXC6H10(+M) 6.03E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5S2XcC6H10(+M) = cC6H10+C2H5(+M) 5.47E+11 0.50 27798.1 ! 08TSAc (2-methyl-pent-4-yl) LOW / 8.50E-37 16.21 -603.1 / TROE / -26.70 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5S2XcC6H10(+M) = PX8-3C8H15(+M) 3.01E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5S2XcC6H10(+M) = C2H5-3-PXC6H10(+M) 3.01E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5S3XcC6H10(+M) = S2XC8H15(+M) 6.03E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5S3XcC6H10(+M) = PXC2H4-4-1C6H11(+M) 3.01E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5S4XcC6H10(+M) = PXCH2-5-1C7H13(+M) 6.03E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!! Internal H transfer reactions!PXC2H4cC6H11 = C2H5S2XcC6H10 4.58E+08 0.90 22900.0 ! 09/SI-WAPXC2H4cC6H11 = C2H5S3XcC6H10 4.94E+08 0.78 18644.0 ! 09/SI-WAPXC2H4cC6H11 = C2H5S4XcC6H10 7.97E+08 0.78 22740.0 ! 09/SI-WASXC2H4cC6H11 = C2H5S3XcC6H10 4.65E+08 1.02 28687.0 ! 09/SI-WASXC2H4cC6H11 = C2H5S4XcC6H10 1.19E+09 0.92 22700.0 ! 09/SI-WA !! Bimolecular reactions of ethylcyclohexyl (C8H15) radicals!PXC2H4cC6H11+H(+M) = C2H5cC6H11(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 1.50E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 /

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H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC2H4cC6H11+H = cC6H11+C2H5 1.70E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC2H4cC6H11+H = cC6H11+C2H5 1.85E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXC2H4cC6H11+H = cC6H11+C2H5 1.55E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atmPXC2H4cC6H11+O = PXCH2cC6H11+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) !!SXC2H4cC6H11+H(+M) = C2H5cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC2H4cC6H11+H = cC6H11+C2H5 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm SXC2H4cC6H11+H = cC6H11+C2H5 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!SXC2H4cC6H11+H = cC6H11+C2H5 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!C2H5TXcC6H10+H(+M) = C2H5cC6H11(+M) 2.40E+13 0.00 0.0 ! =(tC4H9+H) LOW / 1.47E+61 -12.94 8000.0 / TROE / 0.000 1456.4 1000.0 10000.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5TXcC6H10+H = cC6H11+C2H5 2.80E+34 -5.69 20500.0 ! =(tC4H9+H) C2H5TXcC6H10+H = cC6H11+C2H5 2.60E+36 -6.12 25640.0 ! =(tC4H9+H)!C2H5TXcC6H10+H = cC6H11+C2H5 2.60E+36 -6.12 25640.0 ! =(tC4H9+H)!!C2H5S2XcC6H10+H(+M) = C2H5cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5S2XcC6H10+H = cC6H11+C2H5 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm C2H5S2XcC6H10+H = cC6H11+C2H5 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!C2H5S2XcC6H10+H = cC6H11+C2H5 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!C2H5S3XcC6H10+H(+M) = C2H5cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5S3XcC6H10+H = cC6H11+C2H5 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm C2H5S3XcC6H10+H = cC6H11+C2H5 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!C2H5S3XcC6H10+H = cC6H11+C2H5 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!C2H5S4XcC6H10+H(+M) = C2H5cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5S4XcC6H10+H = cC6H11+C2H5 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm C2H5S4XcC6H10+H = cC6H11+C2H5 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!C2H5S4XcC6H10+H = cC6H11+C2H5 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!! Reactions of C8H15 alkenyl radicals!PX8-2C8H15(+M) = SAX4-2C8H15(+M) 1.46E+11 0.00 10516.8 ! Est-2 LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PX8-2C8H15(+M) = PX6-2C6H11+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!C2H5-2-PXC6H10(+M) = C2H5-2-SAX1C6H10(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip! LOW / 1.50E-30 14.56 -602.4 /! TROE / -13.59 214 28 50000.0 /! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5-2-PXC6H10(+M) = PXC2H4-2-1C4H7+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 /

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H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PX8-3C8H15(+M) = PX1-3C6H11+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PX8-3C8H15(+M) = SAX5-3C8H15(+M) 1.46E+11 0.00 10516.8 ! Est-2 LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5-3-PXC6H10(+M) = PXCH2-3-1C5H9+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!C2H5-3-PXC6H10(+M) = C2H5-3-TAX1C6H10(+M) 8.60E+01 2.62 8722.9 ! 08TSAc & Est-2! LOW / 8.10E-33 15.214 -677.4 /! TROE / -30.39 206.0 28.0 50000.0 /! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC8H15(+M) = C4H7+C4H81(+M) 5.50E+11 0.55 28084.3 ! 08TSAb LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC8H15(+M) = C7H12-16+CH3(+M) 5.50E+11 0.55 28084.3 ! 08TSAb LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC8H15(+M) = SAXC8H15(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC2H4-4-1C6H11(+M) = S2XC6H11+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC2H4-4-1C6H11(+M) = C2H5-4-SAX1C6H10(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-5-1C7H13(+M) = C4H7+C4H81(+M) 1.76E+11 0.57 28791.6 ! 08TSAc LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-5-1C7H13(+M) = C6H10-15+C2H5(+M) 1.76E+11 0.57 28791.6 ! 08TSAc (2-methyl-pent-4-yl) LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-5-1C7H13(+M) = CH3-5-SAX1C7H12(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! !SAX4-2C8H15(+M) = C5H8-13+nC3H7(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C2H5-2-SAX1C6H10(+M) = CH2-3-1C5H8+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 /

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TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C6H10-12+C2H5 = C2H5-2-SAX1C6H10 2.00E+11 0.00 7500.0 ! =(aC3H4+CH3=iC4H7) !SAX5-3C8H15(+M) = C6H10-13+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C2H5-3-TAX1C6H10(+M) = CH2-3-1C6H10+CH3(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C2H5-3-TAX1C6H10(+M) = CH2-3-1C5H8+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SAXC8H15(+M) = C4H6+pC4H9(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C2H5-4-SAX1C6H10(+M) = C6H10-13+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3-5-SAX1C7H12(+M) = C4H6+sC4H9(+M) 3.39E+11 0.66 31262.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PX1-4C8H15(+M) = C2H4+SAXC6H11(+M) 1.04E+12 -0.37 25124.2 ! 08/TSAwip LOW / 5.90E-31 13.982 -603.1 / TROE / -14.78 229 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXC2H4-2-1C6H11(+M) = C2H5-2-SAX1C6H10(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H5-2-SAX1C6H10(+M) = C6H10-12+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PX1-3C8H15(+M) = C8H14-13+H(+M) 3.05E+08 -1.35 32487.5 ! 08/TSAwip LOW / 2.20E-38 13.17 -603.1 / TROE / -58.42 256 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXCH2-3-1C7H13(+M) = C4H6+pC4H9(+M) 4.60E+11 -0.41 31253.7 ! 08TSAwip LOW / 5.80E-28 12.340 -603.2 / TROE / -19.24 231.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S4XC8H15(+M) = C5H8-14+nC3H7(+M) 1.05E+13 0.17 13408.3 ! 08TSAwip LOW / 9.10E-19 11.346 -602.9 / TROE / -56.53 201.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! !! Reactions of C8H14!C2H3cC6H11+H = C2H4+cC6H11 8.00E+21 -2.39 11180.0 ! =(C3H6+H)C2H3cC6H11+O = PXCH2cC6H11+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O)

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cC6H11+C2H3 = C2H3cC6H11 8.25E+14 -0.70 0.0 ! 88TSA (C2H3+iC3H7)C8H14-13+H = C6H12+C2H3 1.46E+30 -4.34 21647.0 ! =(C4H6+H)CH2-3-1C7H12+H = C6H12+C2H3 1.46E+30 -4.34 21647.0 ! =(C4H6+H)!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Reactions of C7H15 branched alkyl radicals !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!PXCH2-2-C6H13(+M) = C6H12+CH3(+M) 1.76E+11 0.57 28791.6 ! 08TSAc (2-methyl-pent-4-yl) LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-2-C6H13(+M) = C3H6+pC4H9(+M) 5.47E+11 0.50 27798.1 ! 08TSAc (2-methyl-pent-4-yl) LOW / 8.50E-37 16.21 -603.1 / TROE / -26.70 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXCH2-2-C6H13(+M) = CH3-2-SXC6H12(+M) 1.83E+02 2.55 10960.3 ! 07TSA LOW / 5.40E-26 13.087 -602.6 / TROE / -25.38 215.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3-2-SXC6H12(+M) = iC4H9+C3H6(+M) 4.47E+11 0.57 28044.5 ! 07TSA LOW / 3.70E-33 14.91 -600.0 / TROE / -6.53 333.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Reactions of methylcyclohexane (C7H14) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Inital C-C bond fission of methylcyclohexane!cC6H11+CH3 = CH3cC6H11 1.40E+15 -0.68 0.0 ! 90TSA (iC3H7+CH3)CH3cC6H11 = C7H14-2 4.17E+15 0.00 71000.0 ! HW EST CH3cC6H11 = C7H14 4.17E+15 0.00 71000.0 ! HW EST !! Reactions of C7H14 alkenes!C7H14-2 = SAXC4H7+nC3H7 1.07E+23 -2.03 74958.0 ! 08/TSAwipC7H14-2 = C4H81+C3H6 1.42E+07 1.65 53752.0 ! 08/TSAwipC7H14-2+H = C3H6+pC4H9 8.00E+21 -2.39 11180.0 ! =(C3H6+H)C7H14-2+H = C4H81+nC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H)C7H14-2+O => C2H3CHO+pC4H9+H 1.20E+08 1.65 327.0 ! =(C3H6+O)C7H14-2+OH => aC3H4+H2O+pC4H9 3.10E+06 2.00 -298.0 ! =(C3H6+OH)!! H-abstractions methylcyclohexane!CH3cC6H11+H = PXCH2cC6H11+H2 1.68E+05 2.61 6535.0 ! 10LVCH3cC6H11+H = CH3TXcC6H10+H2 5.43E+05 2.36 2887.0 ! 10LVCH3cC6H11+H = CH3S2XcC6H10+H2 3.11E+05 2.57 4359.0 ! 10LVCH3cC6H11+H = CH3S3XcC6H10+H2 2.97E+05 2.59 4138.0 ! 10LVCH3cC6H11+H = CH3S4XcC6H10+H2 2.66E+05 2.52 4452.0 ! 10LVCH3cC6H11+O = PXCH2cC6H11+OH 2.20E+06 2.40 5504.0 ! 86/CW CH3cC6H11+O = CH3TXcC6H10+OH 1.57E+05 2.50 1110.0 ! (iC4H10+O)CH3cC6H11+O = CH3S2XcC6H10+OH 9.52E+04 2.71 2106.0 ! (C3H8+O)CH3cC6H11+O = CH3S3XcC6H10+OH 9.52E+04 2.71 2106.0 ! (C3H8+O)CH3cC6H11+O = CH3S4XcC6H10+OH 4.76E+04 2.71 2106.0 ! (C3H8+O)CH3cC6H11+OH = PXCH2cC6H11+H2O 5.33E+03 2.90 504.0 ! 10LV CH3cC6H11+OH = CH3TXcC6H10+H2O 6.69E+03 2.82 2966.0 ! 10LV CH3cC6H11+OH = CH3S2XcC6H10+H2O 8.13E+03 2.84 -1479.0 ! 10LV CH3cC6H11+OH = CH3S3XcC6H10+H2O 9.50E+03 2.85 -1023.0 ! 10LV CH3cC6H11+OH = CH3S4XcC6H10+H2O 5.82E+03 2.85 -1011.0 ! 10LV CH3cC6H11+O2 = PXCH2cC6H11+HO2 2.00E+13 0.00 50930.0 ! =(C3H8+O2) CH3cC6H11+O2 = CH3TXcC6H10+HO2 4.00E+13 0.00 50000.0 ! =(iC4H10+O2) CH3cC6H11+O2 = CH3S2XcC6H10+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)CH3cC6H11+O2 = CH3S3XcC6H10+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)

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CH3cC6H11+O2 = CH3S4XcC6H10+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2)CH3cC6H11+HO2 = PXCH2cC6H11+H2O2 3.05E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL.CH3cC6H11+HO2 = CH3TXcC6H10+H2O2 1.24E+03 2.77 10500.0 ! =(iC4H10+HO2)CH3cC6H11+HO2 = CH3S2XcC6H10+H2O2 2.81E+02 3.25 14998.0 ! 10LV cyclohexaneCH3cC6H11+HO2 = CH3S3XcC6H10+H2O2 2.81E+02 3.25 14998.0 ! 10LV cyclohexaneCH3cC6H11+HO2 = CH3S4XcC6H10+H2O2 1.40E+02 3.25 14998.0 ! 10LV cyclohexaneCH3cC6H11+CH3 = PXCH2cC6H11+CH4 3.75E+01 3.27 13516.0 ! 10LV CH3cC6H11+CH3 = CH3TXcC6H10+CH4 1.91E+01 3.27 9022.0 ! 10LV CH3cC6H11+CH3 = CH3S2XcC6H10+CH4 6.68E+01 3.21 11418.0 ! 10LV CH3cC6H11+CH3 = CH3S3XcC6H10+CH4 7.18E+01 3.26 11303.0 ! 10LV CH3cC6H11+CH3 = CH3S4XcC6H10+CH4 1.82E+01 3.36 10931.0 ! 10LV !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Reactions of methylcyclohexyl (C7H13) radicals !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! C-C bond beta scission reactions!PXCH2cC6H11(+M) = PXC7H13(+M) 5.47E+11 0.50 27798.1 ! 08TSAc (2-methyl-pent-4-yl) LOW / 8.50E-37 16.21 -603.1 / TROE / -26.70 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3TXcC6H10(+M) = CH3-2-PXC6H10(+M) 6.03E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3S2XcC6H10(+M) = PX7-2C7H13(+M) 3.01E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3S2XcC6H10(+M) = cC6H10+CH3(+M) 1.76E+11 0.57 28791.6 ! 08TSAc (2-methyl-pent-4-yl) LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3S2XcC6H10(+M) = CH3-3-PXC6H10(+M) 3.01E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3S3XcC6H10(+M) = SXC7H13(+M) 3.01E+12 0.07 26982.9 ! 08/TSAwip (-1kcal for Cter-Csec) LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3S3XcC6H10(+M) = CH3-4-PXC6H10(+M) 3.01E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3S4XcC6H10(+M) = PXCH2-5-1C6H11(+M) 6.03E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!! Internal H transfer reactions!PXCH2cC6H11 = CH3S3XcC6H10 4.65E+08 1.02 28687.0 ! 09/SI-WA PXCH2cC6H11 = CH3S4XcC6H10 1.19E+09 0.92 22700.0 ! 09/SI-WA !!! Bimolecular reactions!

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!PXCH2cC6H11+H(+M) = CH3cC6H11(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) LOW / 1.50E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXCH2cC6H11+H = cC6H11+CH3 1.70E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXCH2cC6H11+H = cC6H11+CH3 1.85E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm!PXCH2cC6H11+H = cC6H11+CH3 1.55E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atmPXCH2cC6H11+O = cC6H11+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) !!CH3TXcC6H10+H(+M) = CH3cC6H11(+M) 2.40E+13 0.00 0.0 ! =(tC4H9+H) LOW / 1.47E+61 -12.94 8000.0 / TROE / 0.000 1456.4 1000.0 10000.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3TXcC6H10+H = cC6H11+CH3 2.80E+34 -5.69 20500.0 ! =(tC4H9+H) CH3TXcC6H10+H = cC6H11+CH3 2.60E+36 -6.12 25640.0 ! =(tC4H9+H)!CH3TXcC6H10+H = cC6H11+CH3 2.60E+36 -6.12 25640.0 ! =(tC4H9+H)!!CH3S2XcC6H10+H(+M) = CH3cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3S2XcC6H10+H = cC6H11+CH3 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm CH3S2XcC6H10+H = cC6H11+CH3 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!CH3S2XcC6H10+H = cC6H11+CH3 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!CH3S3XcC6H10+H(+M) = CH3cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3S3XcC6H10+H = cC6H11+CH3 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm CH3S3XcC6H10+H = cC6H11+CH3 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!CH3S3XcC6H10+H = cC6H11+CH3 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!CH3S4XcC6H10+H(+M) = CH3cC6H11(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3S4XcC6H10+H = cC6H11+CH3 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm CH3S4XcC6H10+H = cC6H11+CH3 2.80E+28 -3.94 15916.0 ! =(iC3H7+H) 1 atm!CH3S4XcC6H10+H = cC6H11+CH3 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm!!! Reactions of C7H13 alkenyl radicals!!SXC7H13(+M) = SAXC7H13(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SXC7H13(+M) = C4H7+C3H6(+M) 5.50E+11 0.55 28084.3 ! 08TSAb LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3-4-PXC6H10(+M) = SXC5H9+C2H4(+M) 1.76E+11 0.57 28791.0 ! 08TSAa LOW / 2.80E-44 18.729 -602.5 / TROE / -14.66 219.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3-4-PXC6H10(+M) = CH3-4-SAXC6H10(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!

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PXCH2-5-1C6H11(+M) = C4H7+C3H6(+M) 1.76E+11 0.57 28791.6 ! 08TSAc (2-methyl-pent-4-yl) LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-5-1C6H11(+M) = C6H10-15+CH3(+M) 1.76E+11 0.57 28791.6 ! 08TSAc (2-methyl-pent-4-yl) LOW / 4.70E-39 16.77 -603.1 / TROE / -27.89 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXCH2-5-1C6H11(+M) = CH3-5-SAXC6H10(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!PX7-2C7H13(+M) = PX5-2C5H9+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb (lumped C5H9)PX7-2C7H13(+M) = SAXC5H9+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb (lumped C5H9 LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/

PX7-2C7H13(+M) = SAX4-2C7H13(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! SAX4-2C7H13(+M) = C5H8-13+C2H5(+M) 3.05E+08 -1.35 32487.5 ! 08/TSAwip LOW / 2.20E-38 13.17 -603.1 / TROE / -58.42 256 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3-2-PXC6H10(+M) = CH3-2-PXC4H6+C2H4(+M) 3.98E+12 0.12 27571.6 ! 08/TSAwip LOW / 3.30E-43 18.35 -602.5 / TROE / -13.87 227 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3-2-PXC6H10+H(+M) = CH3-2-1C6H11(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3-2-PXC6H10(+M) = CH3-2-SAXC6H10(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3-2-SAXC6H10(+M) = CH3-2-C4H5-13+C2H5(+M) 3.05E+08 -1.35 32487.5 ! 08/TSAwip LOW / 2.20E-38 13.17 -603.1 / TROE / -58.42 256 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3-3-PXC6H10(+M) = PXCH2-3-1C4H7+C2H4(+M) 2.38E+11 0.51 27281.5 ! 08TSAb LOW / 1.80E-57 23.463 -602.4 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3-3-PXC6H10(+M) = CH3-3-TAXC6H10(+M) 8.60E+01 2.62 8722.9 ! 08TSAc & Est-2 LOW / 8.10E-33 15.214 -677.4 / TROE / -30.39 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3-3-TAXC6H10(+M) = CH3-2-C4H5-13+C2H5(+M) 4.60E+11 -0.41 31253.7 ! 08TSAwip LOW / 5.80E-28 12.340 -603.2 / TROE / -19.24 231.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3-4-SAXC6H10(+M) = C5H8-13+C2H5(+M) 3.39E+11 0.66 31262.9 ! 08/TSAwip (-1 kcal/mol Ctert-Csec)

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LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3-4-SAXC6H10(+M) = C6H10-13+CH3(+M) 4.60E+11 -0.41 31253.7 ! 08TSAwip LOW / 5.80E-28 12.340 -603.2 / TROE / -19.24 231.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!SAXC7H13(+M) = C4H6+nC3H7(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! CH3-5-SAXC6H10(+M) = C4H6+iC3H7(+M) 3.39E+11 0.66 31262.9 ! 08/TSAwip (-1 kcal/mol Ctert-Csec) LOW / 4.00E-42 18.045 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! !PAXCH2-2-1C6H11 = aC3H4+pC4H9 2.00E+13 0.00 50078.0 ! 73/TSA!PX1-3C7H13(+M) = C7H12-13+H(+M) 4.27E+09 -0.96 31962.9 ! 08/TSwip LOW / 3.00E-45 13.55 -603.1 / TROE / -35.89 249 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXCH2-3-1C6H11(+M) = nC3H7+C4H6(+M) 4.60E+11 -0.41 31253.7 ! 08TSAwip LOW / 5.80E-28 12.340 -603.2 / TROE / -19.24 231.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC2H4-2-1C5H9(+M) = C2H5-2-SAX1C5H9(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! C5H8-12+C2H5 = C2H5-2-SAX1C5H9 2.00E+11 0.00 7500.0 ! =(aC3H4+CH3=iC4H7) !C2H5-2-C4H513+CH3 = C2H5-2-SAX1C5H9 2.00E+11 0.00 7500.0 ! =(aC3H4+CH3=iC4H7) !S3XC7H13(+M) = C5H8-14+C2H5(+M) 5.50E+11 0.55 28084.3 ! 08TSAb LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! S3XC7H13(+M) = C2H3+C5H10(+M) 1.39E+12 -0.58 37797.3 ! 08/TSwip LOW / 8.00E-40 15.349 -603.1 / TROE / -38.64 246.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!! Reactions of C7H12!C7H12-13+H = C5H10+C2H3 1.46E+30 -4.34 21647.0 ! =(C4H6+H)C2H5+lC5H7 = C7H12-13 4.40E+14 -0.38 513.0 ! = (reverse C5H10=C2H5+aC3H5)C7H12-16 = aC3H5+C4H7 2.14E+23 -2.03 74958.0 ! 08/TSAwip C7H12-16+H = C2H4+PXC5H9 1.60E+22 -2.39 11180.0 ! =(C3H6+H)CH2-3-1C6H10+H = C5H10+C2H3 1.46E+30 -4.34 21647.0 ! =(C4H6+H) !CH2cC6H10+H = PXC7H13 8.00E+21 -2.39 11180.0 ! =(C3H6+H)!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Reactions of cyclohexane (C6H12) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Inital C-C bond fission of cyclohexane!cC6H12 = C6H12 5.01E+16 0.00 88232.0 ! 78/TSA

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!! H-abstractions cyclohexane!cC6H12+H = cC6H11+H2 3.94E+05 2.69 3837.0 ! 10LVcC6H12+O = cC6H11+OH 1.43E+05 2.71 2106.0 ! =(C3H8+O)*3cC6H12+OH = cC6H11+H2O 2.83E+04 2.88 2015.0 ! HW cC6H12+O2 = cC6H11+HO2 2.40E+14 0.00 47590.0 ! =(C3H8+O2)cC6H12+HO2 = cC6H11+H2O2 8.44E+02 3.25 14998.0 ! 10LVcC6H12+CH3 = cC6H11+CH4 3.82E+02 3.21 11633.65 ! 10LV!! Cyclohexyl beta-scission reactions!cC6H11(+M) = PXC6H11(+M) 6.03E+12 0.07 27982.9 ! 08/TSAwip LOW / 5.10E-33 15.29 -602.6 / TROE / -25.11 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/cC6H11(+M) = cC6H10+H(+M) 3.34E+11 0.69 33947.9 ! 08/TSAwip LOW / 3.00E-40 17.33 -602.7 / TROE / -19.22 230 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! Bimolecular reactions!cC6H11+H(+M) = cC6H12(+M) 4.80E+13 0.00 0.0 ! =(iC3H7+H) LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! Low-T chemistry of cyclohexane! cC6H11+O2 = OH+CO+C5H10 7.19E+13 0.00 18056.0 ! 09FER/ZAD!cC6H11+O2 = cC6H10O2H-2 6.95E+13 0.00 12080.0 ! 09FER/ZAD!cC6H11+O2 = cC6H11O2 1.17E+12 0.00 -1494.0 ! 09FER/ZAD!cC6H11O2 = cC6H10O2H-2 2.11E+09 0.00 20567.0 ! 09FER/ZAD!cC6H11O2 = cC6H10+HO2 5.00E+12 0.00 33000.0 ! 10HW EST!cC6H10O2H-2 = cC6H10+HO2 2.00E+11 0.00 20000.0 ! 10HW EST!cC6H10O2H-2 => OH + CO + C5H10 2.45E+12 0.0 18060.0 ! 09FER/ZAD!cC6H10O2H-2 + O2 = SOOcC6O2H 4.00E+12 0.0 0.0 ! 10HW EST!SOOcC6O2H = SOOcC6O + OH 1.00E+13 0.0 18000.0 ! 10HW EST!SOOcC6O => CO + OH + C4H81 + HCO 3.00E+13 0.0 20000.0 ! 10HW EST!! Alkenyl C6H11 radicals reactions!PXC6H11(+M) = C4H7+C2H4(+M) 3.98E+12 0.12 27571.6 ! 08/TSAwip LOW / 3.30E-43 18.35 -602.5 / TROE / -13.87 227 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC6H11(+M) = SAXC6H11(+M) 1.55E+02 2.83 15566.2 ! 08/TSAwip LOW / 1.50E-30 14.56 -602.4 / TROE / -13.59 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SAXC6H11+H(+M)=C6H12(+M) 2.00E+14 0.00 0.0 ! (aC3H5+H) LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ !SAXC6H11(+M) = C4H6+C2H5(+M) 3.39E+11 0.66 32262.9 ! 08/TSAwip LOW / 4.00E-42 18.05 -602.6 / TROE / -18.50 246 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXC6H11(+M) = PXCH2cC5H9(+M) 9.55E+08 0.36 10704.0 ! 08/TSAwip LOW / 2.30E-28 14.28 -602.5 / TROE / -18.98 214 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXCH2cC5H9(+M) = CH3S3XcC5H8(+M) 6.61E+01 2.85 21082.1 ! 08/TSAwip LOW / 1.10E-36 16.12 -602.5 / TROE / -21.57 225 28 50000.0 /

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H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3S3XcC5H8(+M) = SXC6H11(+M) 7.59E+12 0.15 32940.5 ! 08/TSAwip LOW / 1.10E-36 16.19 -602.5 / TROE / -21.60 225 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!CH3S3XcC5H8(+M) = PXCH2-4-1C5H9(+M) 3.55E+12 0.15 32404.0 ! 08/TSAwip LOW / 1.90E-36 15.96 -578.8 / TROE / -11.13 269 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PXCH2-4-1C5H9(+M) = aC3H5+C3H6(+M) 5.37E+12 0.12 23947.3 ! 08/TSAwip LOW / 4.90E-31 14.54 -578.8 / TROE / -11.90 267 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ !SXC6H11(+M) = C3H6+aC3H5(+M) 4.57E+12 0.13 24386.4 ! 08/TSAwip LOW / 2.50E-31 14.57 -578.8 / TROE / -13.17 268 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ !S2XC6H11(+M) = C5H8-14+CH3(+M) 8.13E+10 0.78 29648.0 ! 07TSA LOW / 4.00E-39 16.782 -600.4 / TROE / -7.03 314.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!S2XC6H11(+M) = PXCH2-3-1C5H9(+M) 7.59E+06 1.81 6447.8 ! 08/TSAwip LOW / 9.30E-19 11.698 -602.9 / TROE / -58.54 201 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ !PXCH2-3-1C5H9(+M) = C4H6+C2H5(+M) 4.90E+12 0.15 11139.1 ! 08/TSAwip LOW / 1.70E-14 9.652 -603.1 / TROE / -76.60 221 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ !!PX1-3C6H11(+M) = C6H10-13+H(+M) 4.27E+09 -0.96 31962.9 ! 08/TSwip LOW / 3.00E-45 13.55 -603.1 / TROE / -35.89 249 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!PAXCH2-2-1C5H9 = aC3H4+nC3H7 2.00E+13 0.00 50078.0 ! 73/TSA!PX6-2C6H11(+M) = SAXC4H7+C2H4(+M) 1.04E+12 -0.37 25124.2 ! 08/TSAwip LOW / 5.90E-31 13.982 -603.1 / TROE / -14.78 229 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! PXC2H4-2-1C4H7(+M) = C2H3-2-1C4H7+H(+M) 4.27E+09 -0.96 31962.9 ! 08/TSwip LOW / 3.00E-45 13.55 -603.1 / TROE / -35.89 249 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! Reactions of C6H10!C6H10-13+H = C4H81+C2H3 1.46E+30 -4.34 21647.0 ! =(C4H6+H)lC5H7(+M)+CH3 = C6H10-13(+M) 1.00E+14 -0.32 -262.3 !91TSA LOW / 3.91E+60 -12.81 6250.0 / TROE / 0.104 1606.0 60000.0 6118.4 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C6H10-15+H = C4H7+C2H4 1.60E+22 -2.39 11180.0 ! =(C3H6+H) aC3H5+aC3H5 = C6H10-15 1.02E+13 0.00 262.0 ! 91TSA C6H10-15+H = SAXC6H9-15+H2 3.30E+05 2.50 2490.0 ! (=C3H6+H) C6H10-15+OH = SAXC6H9-15+H2O 4.14E+06 2.00 -298.0 ! (=C3H6+OH) C6H10-15+CH3 = SAXC6H9-15+CH4 2.94E+00 3.50 5675.0 ! (=C3H6+CH3) C4H6+C2H3 = SAXC6H9-15 4.20E+13 0.0 1300.0 ! 04/CAV C6H10-12+H = C4H6+C2H5 2.00E+13 0.0 2000.0 ! 97WAN/FRE !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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!! cC6H10 reactions!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !cC6H10 = C4H6+C2H4 5.50E+12 0.76 62450.0 ! 09/SIR cC6H10 = cC6H8-13+H2 7.08E+09 1.12 59560.0 ! 09/SIRcC6H10+H = SAXcC6H9+H2 2.30E+05 2.50 2490.0 ! (=C3H6+H)cC6H10+O = SAXcC6H9+OH 2.40E+11 0.70 5880.0 ! (=C3H6+O) cC6H10+OH = SAXcC6H9+H2O 4.14E+06 2.00 -298.0 ! (=C3H6+OH)SAXcC6H9+HO2 = cC6H10+O2 2.66E+12 0.00 0.0 ! (=C3H6+O2)cC6H10+CH3 = SAXcC6H9+CH4 2.94E+00 3.50 5675.0 ! (=C3H6+CH3)!SAXcC6H9+H(+M) = cC6H10(+M) 2.00E+14 0.00 0.0 ! (aC3H5+H) LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!SAXcC6H9 = cC6H8-13+H 2.67E+12 0.71 49792.2 ! 09/SIR cC6H8-13+H = SAXcC6H9 1.00E+14 0.00 2000.0 ! HWSAXcC6H9+H = cC6H8-13+H2 1.80E+12 0.00 0.0 ! (=C4H7+H)SAXcC6H9+O2 = cC6H8-13+HO2 1.00E+11 0.00 0.0 ! (=C4H7+H)SAXcC6H9+CH3 = cC6H8-13+CH4 1.10E+13 0.00 0.0 ! (=C4H7+H)!cC6H8-13 = C6H6+H2 2.51E+13 0.00 59020.0 ! 73/ALF cC6H8-13+H = SAXcC6H7+H2 2.30E+05 2.50 2490.0 ! (=C3H6+H)cC6H8-13+O = SAXcC6H7+OH 2.40E+11 0.70 5880.0 ! (=C3H6+O)cC6H8-13+OH = SAXcC6H7+H2O 4.14E+06 2.00 -298.0 ! (=C3H6+OH)SAXcC6H7+HO2 = cC6H8-13+O2 2.66E+12 0.00 0.0 ! (=C3H6+O2)cC6H8-13+CH3 = SAXcC6H7+CH4 2.94E+00 3.50 5675.0 ! (=C3H6+CH3)!SAXcC6H7+H(+M) = cC6H8-13(+M) 2.00E+14 0.00 0.0 ! (aC3H5+H) LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/SAXcC6H7 = C6H6+H 6.76E+11 0.78 30230.0 ! 09/SIRSAXcC6H7+H = C6H6+H2 1.80E+12 0.00 0.0 ! (=C4H7+H)SAXcC6H7+O2 = C6H6+HO2 1.00E+11 0.00 0.0 ! (=C4H7+H) SAXcC6H7+CH3 = C6H6+CH4 1.10E+13 0.00 0.0 ! (=C4H7+H)!!! Reactions of C5H11 alkyl radicals!PXCH2-2-C4H9(+M) = C3H6+C2H5(+M) 5.47E+11 0.50 27798.1 ! 08TSAc (2-methyl-pent-4-yl) LOW / 8.50E-37 16.21 -603.1 / TROE / -26.70 216 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/! !! Reactions of C5H9 alkenyl radicals!PAXCH2-2-1C4H7 = aC3H4+C2H5 2.00E+13 0.00 50078.0 ! 73/TSACH3-2-PXC4H6(+M) = CH3-2-C4H5-13+H(+M) 4.27E+09 -0.96 31962.9 ! 08/TSwip LOW / 3.00E-45 13.55 -603.1 / TROE / -35.89 249 28 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!C2H4+CH3CCH2 = CH3-2-PXC4H6 7.93E+38 -8.47 14220.0 !97WAN/FRE RRKM 1 atm !! Reactions of C5H8!C5H8-13+H = C2H4+CH3CHCH 1.46E+30 -4.34 21647.0 ! =(C4H6+H)C5H8-13+H = C4H6-2+CH3 2.00E+12 0.0 7000. ! =(C4H6+H)C5H8-13+H = C4H612+CH3 2.00E+12 0.0 7000. ! =(C4H6+H)C5H8-13+H = lC5H7+H2 1.73E+05 2.50 2490.0 ! (=C3H6+H)C5H8-13+OH = lC5H7+H2O 3.10E+06 2.00 -298.0 ! =(C3H6+OH)C5H8-13+CH3 = lC5H7+CH4 2.20E+00 3.50 5675.0 !=(C3H6+CH3)C5H8-12 = C5H8-13 2.20E+14 0.00 67000.0 !C5H8-12 = C2H4+pC3H4 6.60E+12 0.00 58100.0 !nC4H5+CH3 = C5H8-13 7.23E+13 0.00 0.0 ! 04/LAU-FAR C5H8-14+H = aC3H5+C2H4 1.60E+22 -2.39 11180.0 != C3H6+H

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C5H8-14+H = lC5H7+H2 1.15E+05 2.50 2490.0 ! (=C3H6+H) C5H8-14+H = C4H6+CH3 2.00E+12 0.0 7000. ! =(C4H6+H)C5H8-14+OH = lC5H7+H2O 2.07E+06 2.00 -298.0 ! (=C3H6+OH)C5H8-14+CH3 = lC5H7+CH4 1.47E+00 3.50 5675.0 !=(C3H6+CH3)CH3-2-C4H5-13+H = C3H6+C2H3 1.46E+30 -4.34 21647.0 ! =(C4H6+H)CH3-2-C4H5-13+H = C4H6+CH3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm CH3-2-C4H5-13+H = PAXCH2-2-C4H5+H2 1.20E+06 2.54 6760.0 ! 89TSA (=iC4H8+H)CH3-2-C4H5-13+OH = PAXCH2-2-C4H5+H2O 3.10E+06 2.00 -298.0 ! =(C3H6+OH) CH3-2-C4H5-13+CH3 = PAXCH2-2-C4H5+CH4 2.20E+00 3.50 5675.0 !=(C3H6+CH3)CH3+iC4H5 = CH3-2-C4H5-13 2.00E+13 0.00 0.0 ! PW P ! LOW / 4.270E+58 -11.940 9769.80 /! TROE / 0.175 1340.6 60000.0 10139.8 /! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/! PAXCH2-2-C4H5 = aC3H4+C2H3 1.00E+14 0.00 54078.0 ! HW !! Reactions of C4H7 alkenyl radicals not included in USC mech II! SAXC4H7(+M) = C4H6+H(+M) 4.70E+08 1.32 44697.6 ! 08/TSAwip LOW / 4.60E-37 15.37 -603.1 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ SAXC4H7+H(+M) = C4H81(+M) 2.00E+14 0.00 0.0 ! (ac3H5+H) LOW / 2.66E+60 -12.00 5967.8 / ! 2*(aC3H5+H) H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ SAXC4H7+H(+M) = C4H82(+M) 2.00E+14 0.00 0.0 ! (ac3H5+H) LOW / 2.66E+60 -12.00 5967.8 / ! 2*(aC3H5+H) H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ SAXC4H7+H = C4H6+H2 1.80E+13 0.00 0.0 ! (aC3H5+H) SAXC4H7+H = C4H612+H2 1.80E+13 0.0 0.0 ! EST C4H7+H = SAXC4H7+H 1.00E+13 0.00 0.0 ! EST SAXC4H7+O = C2H3+CH3CHO 6.00E+13 0.00 0.0 ! (aC3H5+O) SAXC4H7+OH = C4H6+H2O 6.00E+12 0.00 0.0 ! (aC3H5+OH) SAXC4H7+OH = C4H612+H2O 6.00E+12 0.00 0.0 ! EST SAXC4H7+HO2 = C4H81+O2 1.00E+12 0.00 0.0 ! EST SAXC4H7+HO2 = C4H82+O2 1.00E+12 0.00 0.0 ! EST SAXC4H7+HCO = C4H81+CO 6.00E+13 0.00 0.0 ! (aC3H5+HCO) SAXC4H7+HCO = C4H82+CO 6.00E+13 0.00 0.0 ! EST SAXC4H7+CH3 = C4H6+CH4 1.00E+13 0.00 0.0 ! EST SAXC4H7+CH3 = C4H612+CH4 1.00E+13 0.00 0.0 ! EST SAXC4H7+C2H3 = C4H6+C2H4 1.00E+13 0.00 0.0 ! EST SAXC4H7+C2H3 = C4H612+C2H4 1.00E+13 0.00 0.0 ! EST CH3+aC3H4 = SAXC4H7 5.00E+12 0.00 7500.0 ! EST CH3+pC3H4 = SAXC4H7 5.00E+12 0.00 7500.0 ! EST! C4H81+H = SAXC4H7+H2 1.30E+06 2.40 4471.0 ! (C3H8+H) C4H81+OH = SAXC4H7+H2O 2.70E+04 2.39 393.0 ! (C3H8+OH) C4H81+O = SAXC4H7+OH 4.76E+04 2.71 2106.0 ! (C3H8+O) C4H81+HO2 = SAXC4H7+H2O2 7.13E+03 2.77 14913.0 ! (C3H8+HO2) C4H81+CH3 = SAXC4H7+CH4 1.00E+11 0.00 7300.0 !=(C3H6+CH3)! C4H82+H = SAXC4H7+H2 3.46E+05 2.50 2490.0 ! 2x(C3H6+H) C4H82+O = SAXC4H7+OH 3.60E+11 0.70 5880.0 ! 2X(C3H6+O) C4H82+OH = SAXC4H7+H2O 6.20E+06 2.00 -298.0 ! 2X(C3H6+OH) C4H82+HO2 = SAXC4H7+H2O2 1.42E+04 2.77 14913.0 ! 2X(C3H6+HO2) C4H82+CH3 = SAXC4H7+CH4 4.40E+00 3.50 5675.0 ! 2x(C3H6+CH3)!! Low T of Methylcyclohexane (mostly global reactions)!PXCH2cC6H11 + HO2 => OH + CH2O + cC6H11 2.40E+13 0.00 0.0 ! ESTCH3TXcC6H10 + HO2 => OH + CH3CHO + cC5H9 2.40E+13 0.00 0.0 ! ESTCH3S2XcC6H10 + HO2 => OH + CH3CH2CHO + C4H7 2.40E+13 0.00 0.0 ! ESTCH3S3XcC6H10 + HO2 => OH + CH3CH2CHO + C4H7 2.40E+13 0.00 0.0 ! ESTCH3S4XcC6H10 + HO2 => OH + CH3CH2CHO + C4H7 2.40E+13 0.00 0.0 ! ESTPXCH2cC6H11 + O2 => HCO + C3H6 + aC3H5 + OH 7.19E+13 0.00 18056.00 ! ESTCH3TXcC6H10 + O2 => HCO + C3H6 + aC3H5 + OH 7.19E+13 0.00 18056.00 ! ESTCH3S2XcC6H10 + O2 => HCO + C3H6 + aC3H5 + OH 7.19E+13 0.00 18056.00 ! ESTCH3S3XcC6H10 + O2 => HCO + C3H6 + aC3H5 + OH 7.19E+13 0.00 18056.00 ! ESTCH3S4XcC6H10 + O2 => HCO + C3H6 + aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST!PXCH2cC6H11 + O2 = CH3cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!CH3TXcC6H10 + O2 = CH3cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!CH3S2XcC6H10 + O2 = CH3cC6H10OO 1.17E+12 0.00 -1494.00 ! EST

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!CH3S3XcC6H10 + O2 = CH3cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!CH3S4XcC6H10 + O2 = CH3cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!PXCH2cC6H11 + O2 = CH3cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!CH3TXcC6H10 + O2 = CH3cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!CH3S2XcC6H10 + O2 = CH3cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!CH3S3XcC6H10 + O2 = CH3cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!CH3S4XcC6H10 + O2 = CH3cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!CH3cC6H10OO = CH3cC6H9OOH 2.11E+09 0.00 20567.0 ! EST !CH3cC6H10OO = CH2cC6H10+HO2 5.00E+12 0.00 33000.0 ! EST!CH3cC6H9OOH = CH2cC6H10+HO2 3.00E+11 0.00 13000.0 ! EST !CH3cC6H9OOH => HCO + C3H6 + aC3H5 + OH 2.45E+12 0.00 18060.0 ! EST!CH3cC6H9OOH + O2 => CH3cC6H9O3 + OH 4.00E+12 0.00 10000.0 ! EST!CH3cC6H9O3 => OH + CH2CHO + CH2CO + C3H6 3.00E+13 0.00 20000.0 ! EST!! Low T of Ethylcyclohexane (mostly global reactions)!!PXC2H4cC6H11 + HO2 => OH + CH3CHO + cC6H11 2.40E+13 0.0 0.0 ! EST SXC2H4cC6H11 + HO2 => OH + CH3CHO + cC6H11 2.40E+13 0.0 0.0 ! EST C2H5TXcC6H10 + HO2 => OH + CH3CH2CHO + cC5H9 2.40E+13 0.0 0.0 ! EST C2H5S2XcC6H10 + HO2 => OH + C2H4+CH3CHO +C4H7 2.40E+13 0.0 0.0 ! EST C2H5S3XcC6H10 + HO2 => OH + C2H4+CH3CHO +C4H7 2.40E+13 0.0 0.0 ! EST C2H5S4XcC6H10 + HO2 => OH + C2H4+CH3CHO +C4H7 2.40E+13 0.0 0.0 ! EST !PXC2H4cC6H11 + O2 => OH+HCO + C4H81 + aC3H5 7.19E+13 0.00 18056.00 ! ESTSXC2H4cC6H11 + O2 => OH+HCO + C4H81 + aC3H5 7.19E+13 0.00 18056.00 ! ESTC2H5TXcC6H10 + O2 => HCO + C4H81+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! ESTC2H5S2XcC6H10 + O2 => HCO + C4H81+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! ESTC2H5S3XcC6H10 + O2 => HCO + C4H81+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! ESTC2H5S4XcC6H10 + O2 => HCO + C4H81+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST!!PXC2H4cC6H11 + O2 = C2H5cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!SXC2H4cC6H11 + O2 = C2H5cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!C2H5TXcC6H10 + O2 = C2H5cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!C2H5S2XcC6H10 + O2 = C2H5cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!C2H5S3XcC6H10 + O2 = C2H5cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!C2H5S4XcC6H10 + O2 = C2H5cC6H10OO 1.17E+12 0.00 -1494.00 ! EST!!PXC2H4cC6H11 + O2 = C2H5cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!SXC2H4cC6H11 + O2 = C2H5cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C2H5TXcC6H10 + O2 = C2H5cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C2H5S2XcC6H10 + O2 = C2H5cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C2H5S3XcC6H10 + O2 = C2H5cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C2H5S4XcC6H10 + O2 = C2H5cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!!C2H5cC6H10OO = C2H5cC6H9OOH 2.11E+09 0.00 20567.0 ! EST !C2H5cC6H10OO = C2H4+cC6H10+HO2 5.00E+12 0.00 33000.0 ! EST!C2H5cC6H9OOH = C2H4+cC6H10+HO2 3.00E+11 0.00 13000.0 ! EST !C2H5cC6H9OOH => HCO + C4H81+ aC3H5 + OH 2.45E+12 0.00 18060.0 ! EST!C2H5cC6H9OOH + O2 => C2H5cC6H9O3 + OH 4.00E+12 0.00 10000.0 ! EST!C2H5cC6H9O3 => OH + CH2CHO+CH2CO+C4H81 3.00E+13 0.00 20000.0 ! EST!! Low T of Propylcyclohexane (mostly global reactions)!PXC3H6cC6H11 + HO2 => OH+CH3CH2CHO+cC6H11 2.40E+13 0.0 0.0 ! EST SXC3H6cC6H11 + HO2 => OH+CH3CH2CHO+cC6H11 2.40E+13 0.0 0.0 ! EST S2XC3H6cC6H11 + HO2 => OH+CH3CH2CHO+cC6H11 2.40E+13 0.0 0.0 ! EST C3H7TXcC6H10 + HO2 => OH+CH3CH2CHO+cC6H11 2.40E+13 0.0 0.0 ! EST C3H7S2XcC6H10 + HO2 => OH+CH3CH2CHO+cC6H11 2.40E+13 0.0 0.0 ! EST C3H7S3XcC6H10 + HO2 => OH+CH3CH2CHO+cC6H11 2.40E+13 0.0 0.0 ! EST C3H7S4XcC6H10 + HO2 => OH+CH3CH2CHO+cC6H11 2.40E+13 0.0 0.0 ! EST !PXC3H6cC6H11 + O2 => HCO + C5H10+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST SXC3H6cC6H11 + O2 => HCO + C5H10+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST S2XC3H6cC6H11 + O2 => HCO + C5H10+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST C3H7TXcC6H10 + O2 => HCO + C5H10+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST C3H7S2XcC6H10 + O2 => HCO + C5H10+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST C3H7S3XcC6H10 + O2 => HCO + C5H10+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST C3H7S4XcC6H10 + O2 => HCO + C5H10+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST !!PXC3H6cC6H11 + O2 = C3H7cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !SXC3H6cC6H11 + O2 = C3H7cC6H10OO 1.17E+12 0.00 -1494.00 ! EST

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!S2XC3H6cC6H11 + O2 = C3H7cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !C3H7TXcC6H10 + O2 = C3H7cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !C3H7S2XcC6H10 + O2 = C3H7cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !C3H7S3XcC6H10 + O2 = C3H7cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !C3H7S4XcC6H10 + O2 = C3H7cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !!PXC3H6cC6H11 + O2 = C3H7cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!SXC3H6cC6H11 + O2 = C3H7cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!S2XC3H6cC6H11 + O2 = C3H7cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C3H7TXcC6H10 + O2 = C3H7cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C3H7S2XcC6H10 + O2 = C3H7cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C3H7S3XcC6H10 + O2 = C3H7cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C3H7S4XcC6H10 + O2 = C3H7cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!!C3H7cC6H10OO = C3H7cC6H9OOH 2.11E+09 0.00 20567.0 ! EST!C3H7cC6H10OO = C3H5cC6H11+HO2 5.00E+12 0.00 33000.0 ! EST!C3H7cC6H9OOH = C3H5cC6H11+HO2 3.00E+11 0.00 13000.0 ! EST!C3H7cC6H9OOH => HCO + C5H10+ aC3H5 + OH 2.45E+12 0.00 18060.0 ! EST!C3H7cC6H9OOH + O2 => C3H7cC6H9O3 + OH 4.00E+12 0.00 10000.0 ! EST!C3H7cC6H9O3 => OH + CH2CHO+CH2CO+C5H10 3.00E+13 0.00 20000.0 ! EST!! Low T of Butylcyclohexane (mostly global reactions)!PXC4H8cC6H11 + HO2 => OH+C2H4+CH3CHO+cC6H11 2.40E+13 0.0 0.0 ! EST SXC4H8cC6H11 + HO2 => OH+C2H4+CH3CHO+cC6H11 2.40E+13 0.0 0.0 ! EST S2XC4H8cC6H11 + HO2 => OH+C2H4+CH3CHO+cC6H11 2.40E+13 0.0 0.0 ! EST C4H9TXcC6H10 + HO2 => OH+C2H4+CH3CHO+cC6H11 2.40E+13 0.0 0.0 ! EST C4H9S2XcC6H10 + HO2 => OH+C2H4+CH3CHO+cC6H11 2.40E+13 0.0 0.0 ! EST C4H9S3XcC6H10 + HO2 => OH+C2H4+CH3CHO+cC6H11 2.40E+13 0.0 0.0 ! EST C4H9S4XcC6H10 + HO2 => OH+C2H4+CH3CHO+cC6H11 2.40E+13 0.0 0.0 ! EST !PXC4H8cC6H11 + O2 => HCO + C6H12+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST SXC4H8cC6H11 + O2 => HCO + C6H12+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST S2XC4H8cC6H11 + O2 => HCO + C6H12+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST C4H9TXcC6H10 + O2 => HCO + C6H12+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST C4H9S2XcC6H10 + O2 => HCO + C6H12+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST C4H9S3XcC6H10 + O2 => HCO + C6H12+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST C4H9S4XcC6H10 + O2 => HCO + C6H12+ aC3H5 + OH 7.19E+13 0.00 18056.00 ! EST !!PXC4H8cC6H11 + O2 = C4H9cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !SXC4H8cC6H11 + O2 = C4H9cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !S2XC4H8cC6H11 + O2 = C4H9cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !C4H9TXcC6H10 + O2 = C4H9cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !C4H9S2XcC6H10 + O2 = C4H9cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !C4H9S3XcC6H10 + O2 = C4H9cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !C4H9S4XcC6H10 + O2 = C4H9cC6H10OO 1.17E+12 0.00 -1494.00 ! EST !!PXC4H8cC6H11 + O2 = C4H9cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!SXC4H8cC6H11 + O2 = C4H9cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!S2XC4H8cC6H11 + O2 = C4H9cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C4H9TXcC6H10 + O2 = C4H9cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C4H9S2XcC6H10 + O2 = C4H9cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C4H9S3XcC6H10 + O2 = C4H9cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!C4H9S4XcC6H10 + O2 = C4H9cC6H9OOH 6.95E+13 0.00 12080.00 ! EST!!!C4H9cC6H10OO = C4H9cC6H9OOH 2.11E+09 0.00 20567.0 ! EST!C4H9cC6H10OO => C2H3cC6H11+HO2+C2H4 5.00E+12 0.00 33000.0 ! EST!C4H9cC6H9OOH => C2H3cC6H11+HO2+C2H4 3.00E+11 0.00 13000.0 ! EST!C4H9cC6H9OOH => HCO + C6H12+ aC3H5 + OH 2.45E+12 0.00 18060.0 ! EST!C4H9cC6H9OOH + O2 => C4H9cC6H9O3 + OH 4.00E+12 0.00 10000.0 ! EST!C4H9cC6H9O3 => OH + CH2CHO+CH2CO+C6H12 3.00E+13 0.00 20000.0 ! EST!! Carbene reactions!! Carbene reactionsCH3cC6H11 + O2 => CH2CHO+CH2O+pC4H9 1.30E+22 -1.16 72000.0 ! est,10/HWC2H5cC6H11 + O2 => CH2CHO+CH2O+2C2H4+CH3 1.50E+24 -1.77 76000.0 ! est,10/HWC3H7cC6H11 + O2 => CH2CHO+CH2O+2C2H4+C2H5 1.50E+24 -1.77 76000.0 ! est,10/HWC4H9cC6H11 + O2 => CH2CHO+CH2O+3C2H4+CH3 1.50E+24 -1.77 76000.0 ! est,10/HW!! CH* emission

83


!CH* => CH 1.90E+06 0.0 0.0!DUPLICATECH* + M => CH + M 4.00E+10 0.5 0.0!DUPLICATECH* + O2 => CH + O2 2.40E+12 0.5 0.0C2H + O2 => CH* + CO2 4.50E+15 0.0 25000.!! OH* Chemiluminescence, Joel M. Hall, Eric L. Petersen, Int. J. Chem.! Kinet.! 38, 714-724!H+O+M = OH* +M 3.10E+14 0.0 10000.OH*+AR = OH+AR 2.17E+10 0.5 2060.OH* +H2O = OH+H2O 5.92E+12 0.5 -861.OH* +CO2 = OH+CO2 2.75E+12 0.5 -968.OH* +CO = OH+CO 3.23E+12 0.5 -787.OH* +H2 = OH+H2 2.95E+12 0.5 -444.OH* +O2 = OH+O2 2.10E+12 0.5 -482.OH* +OH = OH+OH 1.50E+12 0.5 0.OH* +H = OH+H 1.50E+12 0.5 0.OH* +O = OH+O 1.50E+12 0.5 0.OH* +CH4 = OH+CH4 3.36E+12 0.5 -635.OH* = OH 1.40E+6 0.0 0.!! n-alkylbenzene reactions from ! https://combustion.llnl.gov/mechanisms/aromatic-and-pah-formation/toluene-ethyl-propyl-butyl-benzene!H. Nakamura, D. Darcy, M. Mehl, C.J. Tobin, W.K. Metcalfe, W.J. Pitz, C.K. Westbrook, H.J. Curran, Combustion and Flame 161 (2014) 49-64.!!C6H5C2H5+H = C6H6+C2H5 1.20E+13 0.0 5100.0C6H5C2H5+H = C6H5CHCH3+H2 3.97E+2 3.44 3120.0C6H5C2H5+OH = C6H5CHCH3+H2O 5.17E+9 1.0 870.0C6H5C2H5+O2 = C6H5CHCH3+HO2 1.81E+12 0.0 39740.0C6H5C2H5+O2 = C6H5CH2CH2+HO2 1.2E+13 0.0 49000.0C6H5C2H5+O = C6H5CHCH3+OH 3.9E+9 1.0 -1100.0C6H5C2H5+HO2 = C6H5CHCH3+H2O2 2.7E+11 0.0 12000.0C6H5C2H5+CH3 = C6H5CHCH3+CH4 1.1E+12 0.0 9100.0C6H5C2H5+H = C6H5CH2CH2+H2 2.8E+7 2.0 7700.0C6H5C2H5+O = C6H5CH2CH2+OH 5.1E+13 0.0 7800.0C6H5C2H5+OH = C6H5CH2CH2+H2O 2.7E+6 2.0 400.0C6H5C2H5+HO2 = C6H5CH2CH2+H2O2 6.0E+11 0.0 17000.0C6H5C2H5+CH3 = C6H5CH2CH2+CH4 0.3 4.0 8200.0C6H5CH2CH2 = C6H5C2H3+H 1.6E+13 0.0 43500.0C6H5CH2CH2 = C2H4+C6H5 7.1E+14 0.0 43500.0C6H5CHCH3+O2 = C6H5C2H3+HO2 7.0E+11 0.0 15000.0C6H5CH2CH2+O2 = C6H5C2H3+HO2 1.5E+12 0.0 5000.0C6H5CHCH3+HO2 = C6H5CHO+CH3+OH 5.0E+12 0.0 0.0C6H5CH2CH2+HO2 = C6H5CH2+CH2O+OH 5.0E+12 0.0 0.0C6H5CHCH3+H = C6H5C2H5 1.0E+14 0.0 0.0!C6H5C2H5 = C6H5CHCH3+H 2.51E+15 0.0 81262.0C6H5CHCH3 = C6H5C2H3+H 3.16E+13 0.0 50669.0C6H5C2H3 = C6H6+C2H2 1.58E+11 0.0 58440.0C6H5+C2H4 = C6H5C2H3+H 2.51E+12 0.0 6200.0C6H5C2H3+O = C6H5+CH2CHO 3.5E+13 0.0 2832.0C6H5C2H3+H = C6H5CCH2+H2 3.23E+7 2.095 15842.0C6H5C2H3+OH = C6H5CCH2+H2O 2.11E+13 0.0 4571.0C6H5CCH2+O2 = C6H5O+CH2CO 1.88E+12 0.0 7469.0C6H5CCH2+H = C6H5C2H3 1.11E+16 -0.817 690.0C6H5+C2H2 = C6H5CCH2 1.10E+41 -8.61 18152.0C6H5C2H3+H = C6H5CHCH+H2 5.07E+7 1.93 12951.0C6H5C2H3+OH = C6H5CHCH+H2O 2.02E+13 0.0 5955.0C6H5C2H3+O = C6H5CHCH+OH 7.55E+06 1.91 3736.0C6H5+C2H2 = C6H5CHCH 6.7E+34 -7.04 10987.0C6H5C2H3+O2 = C6H5CCH2+HO2 2.0E+13 0.0 57900.0C6H5CHCH3+O=C6H5+CH3CHO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CHCH3+O=C6H5CHO+CH3 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

84


C6H5CHCH3+OH=C6H5CHO+CH4 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.nC4H5+C4H4=C6H5C2H3+H 3.160E+11 0.00 3700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C4H4+C4H4=C6H5C2H3 1.480E+14 0.00 38003.0 ! 84LUN/HEIC6H5C2H3=C6H5CHCH+H 5.000E+15 0.00 109400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !+!C6H5C2H3+O2=C6H5CHCH+HO2 4.000E+13 0.00 59800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !+!C6H5C2H3+HO2=C6H5CHCH+H2O2 7.500E+10 0.00 18190.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C2H3+HO2=C6H5CCH2+H2O2 7.500E+10 0.00 13190.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C2H3+O=C6H5CH2+HCO 1.200E+08 1.40 530.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !C6H5C2H3+OH=C6H4C2H3+H2O 1.630E+07 1.42 1454.0 ! MARINOV 1996C6H5C2H3+H=>C6H4C2H3+H2 1.900E+07 2.00 9698.0 ! ELLIS 2003C6H5C2H3+HO2=>C6H5CH2+HCO+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.*3C6H5C2H3+HO2=>C6H5CHO+CH2+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.*3C6H5C2H3+H=C6H6+C2H3 2.400E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCH+H=C6H5CCH2+H 1.000E+14 0.00 0.0 ! MARINOV 1996!C6H5CHCH=C6H5C2H+H 3.000E+12 0.00 37830.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C2H+H=C6H5CHCH 2.00E+13 0.0 2000.0 ! HWC6H5CHCH+O2=C6H5CHO+HCO 2.000E+11 0.00 14000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CHCH+C6H5=C6H5C2H+C6H6 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CCH2+O2=C6H5CO+CH2O 2.000E+11 0.00 14000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CCH2+O=C6H5+CH2CO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.!C6H5CCH2=C6H5C2H+H 3.000E+12 0.00 48030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C2H+H = C6H5CCH2 1.00E+13 0.00 2000.0 ! HWC6H5CCH2+C6H5=C6H5C2H+C6H6 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CCH2+OH=C6H5C2H+H2O 2.000E+13 0.00 0.0 ! MARINOV 1996C6H5CCH2+H=C6H5C2H+H2 5.000E+13 0.00 0.0 ! MARINOV 1996

C6H5CH2HCO+O2=>C6H5CH2CO+HO2 2.000E+13 0.50 42200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CH2HCO+HO2=>C6H5CH2CO+H2O2 4.095E+04 2.50 10204.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CH2HCO+OH=>C6H5CH2CO+H2O 2.690E+08 1.35 -1574.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CH2HCO+O=>C6H5CH2CO+OH 5.850E+12 0.00 1808.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CH2HCO+H=>C6H5CH2CO+H2 4.095E+09 1.16 2404.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CH2HCO+CH3=>C6H5CH2CO+CH4 3.498E-08 6.21 1639.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CH2HCO=>C6H5CH2+HCO 5.000E+16 0.00 71600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CH2HCO+H=C6H6+CH2CHO 5.780E+13 0.00 8088.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5CH2CO=C6H5CH2+CO 3.980E+14 0.00 29401.0 ! 71SOL/BEN2C6H5CH2CO+HO2=>C6H5CH2+CO2+OH 2.000E+13 0.00 0.0 ! EST/RAD+HO2

!C6H5+CH2CO=C6H5CH2CO 3.200E+04 2.40 489.0 ! CHOI AND LIN 2004 CHEMPHYSCHEM VOL. 5 PP. 225-232

C6H5C2H+OH=>C6H6+HCCO 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.!C6H5C2H+H=C6H4C2H+H2 5.000E+13 -0.48 1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H4C2H+H2=C6H5C2H+H 2.850E+04 2.430 6273.00 ! HW C6H5+H2

85


C6H5C2H+OH=C6H4C2H+H2O 1.050E+13 0.00 4565.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C2H+C2H=C6H4C2H+C2H2 2.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C2H+O=C6H5+HCCO 4.800E+09 1.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C2H+CH3=C6H4C2H+CH4 1.670E+12 0.00 15057.0 ! MARINOV 1996

C6H4C2H+H=C6H5C2H 4.200E+11 0.48 -71.7 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5CHCO+OH=C6H5CH2+CO2 3.730E+12 0.00 -1010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CHCO+H=C6H5CH2+CO 4.400E+12 0.00 1459.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CHCO+O=C6H5CHO+CO 3.200E+12 0.00 -437.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C3H7(+M)=C6H5CH2+C2H5(+M) 2.3040E+022 -1.586 7.7244E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 9.9950E+074 -17.210 5.9050E+04 / TROE / 8.6645E-05 2.1360E+02 2.1360E+02 3.5653E+03 /

C6H5C3H7(+M)=C6H5CH2CH2+CH3(+M) 7.0600E+020 -1.268 8.9013E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232.LOW / 3.6320E+047 -9.310 6.8670E+04 /TROE / 7.9892E-02 4.4217E+02 1.5453E+10 2.7729E+03 /

C6H5C3H7(+M)=C6H5+nC3H7(+M) 1.2560E+022 -1.318 1.0232E+05 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232.LOW / 6.7090E+041 -7.340 8.4810E+04 /TROE / 2.5666E-01 5.4281E+02 3.9319E+12 3.2173E+03 /

C6H5C3H7=C6H5C3H6JA+H 9.000E+15 0.00 100210.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H7=C6H5C3H6JB+H 6.000E+15 0.00 99110.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H7=C6H5C3H6JC+H 6.000E+15 0.00 86210.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C3H7+O2=C6H5C3H6JA+HO2 3.000E+13 0.000 5.229E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H7+O2=C6H5C3H6JB+HO2 2.000E+13 0.000 4.964E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H7+O2=C6H5C3H6JC+HO2 2.200E+12 0.000 3.722E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C3H7+H=nC3H7+C6H6 2.400E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C3H7+H=C6H5C3H6JA+H2 6.650E+05 2.540 6.756E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C3H7+H=C6H5C3H6JB+H2 1.300E+06 2.40 4470.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C3H7+H=C6H5C3H6JC+H2 3.376E+05 2.36 207 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C3H7+O=C6H5C3H6JA+OH 9.800E+05 2.430 4.750E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H7+O=C6H5C3H6JB+OH 5.510E+05 2.450 2.830E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H7+O=C6H5C3H6JC+OH 6.600E+05 2.430 1.210E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C3H7+OH=C6H5C3H6JA+H2O 5.270E+09 0.970 1.586E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H7+OH=C6H5C3H6JB+H2O 4.670E+07 1.610 -3.500E+01 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

86


C6H5C3H7+OH=C6H5C3H6JC+H2O 2.764E+04 2.640 -1.919E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C3H7+HO2=C6H5C3H6JA+H2O2 2.380E+04 2.550 1.649E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H7+HO2=C6H5C3H6JB+H2O2 9.640E+03 2.600 1.391E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H7+HO2=C6H5C3H6JC+H2O2 6.80E+03 2.55 10114 !!!WALKER

C6H5C3H7+CH3=C6H5C3H6JA+CH4 4.521E-01 3.650 7.154E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H7+CH3=C6H5C3H6JB+CH4 1.510E+00 3.460 5.481E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H7+CH3=C6H5C3H6JC+CH4 3.690E+00 3.310 4.002E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5CH2+C2H4=C6H5C3H6JA 4.000E+11 0.000 13050.0 ! Based on C2H4+aC3H5<=>C5H91-5

C6H5+C3H6=C6H5C3H6JB 17.00E+3 2.47 735 !from 2006PAR/NAM8729-8735

C6H5C2H3+CH3=C6H5C3H6JC 0.600E+11 0.0 7500 !Based on C4H6+CH3 C6H5C3H6JC=C6H5C2H3+CH3

C6H5C3H5-1+H=C6H5C3H6JA 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H5-1+H=C6H5C3H6JB 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H5-2+H=C6H5C3H6JB 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C3H5-2+H=C6H5C3H6JC 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C3H6JB+O=C6H5CH2+CH3CHO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H6JB+OH=C6H5CH3+CH3CHO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H6JB+HO2=>C6H5CH2+CH3CHO+OH 5.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C3H6JC+O=C6H5CHO+C2H5 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H6JC+OH=C6H5CHO+C2H6 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H6JC+HO2=PBOJ+OH 1.000E+13 0.00 0.0 ! Based on C6H5CH2+HO2

PBOJ=C6H5CHO+C2H5 1.00E+13 0.0 26000 ! !PBOJ=PBO+H 1.000E+14 0.000 2.910E+04 !REF C3H5O!C6H5+C2H5CO=PBO 2e12 0.0 0.0 !ESTIMATED

C6H5C3H5-1=C6H5CH2+C2H3 8.000E+15 0.00 88500.0 !+! C6H5C3H4+H=C6H5C3H5-1 1e14 0.0 0.0 !WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199C6H5C3H5-1+H=C6H5C3H4+H2 3.376E+05 2.360 2.070E+02C6H5C3H5-1+O=C6H5C3H4+OH 6.600E+05 2.430 1.210E+03C6H5C3H5-1+OH=C6H5C3H4+H2O 2.764E+04 2.640 -1.919E+03C6H5C3H5-1+HO2=C6H5C3H4+H2O2 4.820E+03 2.550 1.053E+04C6H5C3H5-1+O2=C6H5C3H4+HO2 2.200E+12 0.000 3.722E+04C6H5C3H5-1+CH3=C6H5C3H4+CH4 3.690E+00 3.310 4.002E+03C6H5C3H5-1+C6H5=C6H5C3H4+C6H6 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-1+C6H5CH2=C6H5C3H4+C6H5CH3 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-1+C6H5CH2CH2=C6H5C3H4+C6H5C2H5 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C3H5-1+H=C6H6+aC3H5 5.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

87


C6H5C3H5-1+HO2=>C6H5CH2CH2+HCO+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-1+HO2=>C6H5CH2CO+CH3+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C3H5-1+O=C6H5C2H3+CH2O 7.020E+07 1.57 -1628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-1+O=C6H5CHO+C2H4 4.689E+07 1.57 -1628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-1+OH=>C6H5CH2CH2+CH2O 1.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-1+OH=>C6H5CH2HCO+CH3 1.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

!C6H5C3H5-2=C6H5CHCH+CH3 3.000E+17 0.00 99000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.!C6H5C3H5-2=C6H5+CH3CCH2 8.000E+15 0.00 163800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5CHCH+CH3=C6H5C3H5-2 1.00E+14 0.00 0. ! HWC6H5+CH3CCH2=C6H5C3H5-2 1.000E+14 0.00 0. ! HWC6H5C3H4+H=C6H5C3H5-2 1e14 0.0 0.0 !WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199

C6H5C3H5-2+H=C6H5C3H4+H2 1.730E+05 2.500 2.492E+03C6H5C3H5-2+O=C6H5C3H4+OH 4.410E+05 2.420 3.150E+03C6H5C3H5-2+OH=C6H5C3H4+H2O 3.120E+06 2.000 -1.298E+03 !C6H5C3H5-2+HO2=C6H5C3H4+H2O2 2.700E+04 2.500 1.234E+04 C6H5C3H5-2+O2=C6H5C3H4+HO2 3.300E+12 0.000 3.990E+04 C6H5C3H5-2+CH3=C6H5C3H4+CH4 2.210E+00 3.500 5.675E+03 !C6H5C3H5-2+C6H5=C6H5C3H4+C6H6 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-2+C6H5CH2=C6H5C3H4+C6H5CH3 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-2+C6H5CH2CH2=C6H5C3H4+C6H5C2H5 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C3H5-2+O=C6H5CHO+C2H4 7.000E+07 1.57 -628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-2+O=C6H5C2H3+CH2O 4.700E+07 1.57 -628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-2+OH=>C6H5CHO+C2H5 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C3H5-2+OH=>C6H5CH2+CH3CHO 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C3H4+O2=C6H5CHO+CH2CHO 1.060E+10 0.34 12838.0 ! BOZELLI IDEM aC3H5

C6H5C4H9(+M)=C6H5C3H6JA+CH3(+M) 3.2930E+021 -1.593 8.8922E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 1.5950E+034 -5.630 5.4290E+04 / TROE / 2.4108E-02 3.5084E+02 1.1934E+13 2.3171E+03 /

C6H5C4H9(+M)=C6H5CH2+nC3H7(+M) 2.304E+022 -1.586 7.7244E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 2.308E+075 -17.230 5.9090E+04 / TROE / 3.0457E-03 1.6198E+02 1.7113E+02 3.4175E+03 /

C6H5C4H9(+M)=pC4H9+C6H5(+M) 2.5430E+020 -1.239 1.0252E+05 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 1.2680E+020 -1.520 6.7180E+04 / TROE / 1.8958E-01 4.4279E+02 1.5466E+10 2.7342E+03 /

C6H5C4H9(+M)=C6H5CH2CH2+C2H5(+M) 1.1440E+024 -2.218 8.726E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232.

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LOW / 3.6430E+038 -6.790 5.2480E+04 / TROE / 3.0486E-03 3.3769E+02 7.7939E+12 2.2580E+03 /

C6H5C4H9=AC6H5C4H8+H 1.760E+17 -0.36 101200.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199C6H5C4H9=BC6H5C4H8+H 2.610E+18 -0.70 98686.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199C6H5C4H9=CC6H5C4H8+H 2.610E+18 -0.70 98686.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199C6H5C4H9=DC6H5C4H8+H 1.680E+14 0.17 86365.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199

C6H5C4H9+O2=DC6H5C4H8+HO2 2E+12 0.0 38700 ! 1994BAU/COB847-1033 -1000C6H5C4H9+O2=CC6H5C4H8+HO2 2.000E+13 0.000 4.964E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.C6H5C4H9+O2=BC6H5C4H8+HO2 2.000E+13 0.000 4.964E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O2=AC6H5C4H8+HO2 3.000E+13 0.000 5.229E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C4H9+H=C6H6+pC4H9 9.600E+13 0.00 5123.0 ! ROBAUGH AND TSANG 1986 J. PHYS. CHEM. VOL. 90 PP.4159-4163 ; MULTIPLIED BY 4C6H5C4H9+OH=C6H5OH+pC4H9 7.830E+02 2.88 3221.0 ! IDEM TOLUENE SETA 2006 J.PHYS.CHEM.A VOL.110 P.5081

C6H5C4H9+OH=DC6H5C4H8+H2O 2.764E+04 2.640 -1.919E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+OH=BC6H5C4H8+H2O 4.670E+07 1.610 -3.500E+01 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+OH=CC6H5C4H8+H2O 4.670E+07 1.610 -3.500E+01 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+OH=AC6H5C4H8+H2O 5.270E+09 0.970 1.586E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C4H9+HO2=AC6H5C4H8+H2O2 2.380E+04 2.550 1.649E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=BC6H5C4H8+H2O2 9.640E+03 2.600 1.391E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=CC6H5C4H8+H2O2 9.640E+03 2.600 1.391E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=DC6H5C4H8+H2O2 6.80E+03 2.550 1.011E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C4H9+H=AC6H5C4H8+H2 6.650E+05 2.54 6.756E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=BC6H5C4H8+H2 1.300E+06 2.40 4470.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=CC6H5C4H8+H2 1.300E+06 2.40 4470.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=DC6H5C4H8+H2 3.376E+05 2.36 207.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C4H9+O=DC6H5C4H8+OH 6.600E+05 2.430 1.210E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=CC6H5C4H8+OH 5.510E+05 2.450 2.830E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=BC6H5C4H8+OH 5.510E+05 2.450 2.830E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=AC6H5C4H8+OH 9.800E+05 2.430 4.750E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C4H9+CH3=AC6H5C4H8+CH4 4.521E-01 3.650 7.154E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=BC6H5C4H8+CH4 1.510E+00 3.460 5.481E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=CC6H5C4H8+CH4 1.510E+00 3.460 5.481E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=DC6H5C4H8+CH4 3.690E+00 3.310 4.002E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

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C3H6+C6H5CH2=BC6H5C4H8 4.000E+11 0.000 16900.0 !!!!!BASED ON aC3H5+C3H6=C6H111-5 8.500E+10 0.00 7800.0 !C6H5CH2CH2+C2H4=AC6H5C4H8 6.600E+03 2.48 6130.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.

C6H5C2H3+C2H5=DC6H5C4H8 4.250E+10 0.000 8300.0 !!MM Based on C2H5+C4H6=C6H111-3 !! 2.000E+13 0.00 33385.0 ! ESTIMATIONDEANCH3+C6H5C3H5-1=CC6H5C4H8 1.760E+04 2.480 6.130E+03 !!MM Based on CH3+C3H6C6H5+C4H81=CC6H5C4H8 17.00E+3 2.47 735 !!MM Like NPZ!! 2.000E+13 0.00 35900.0 ! ESTIMATIONDEAN

C6H5C4H7-3+H=DC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-3+H=CC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-2+H=CC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-2+H=BC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-1+H=BC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-1+H=AC6H5C4H8 2.50E+11 0.50 2620

DC6H5C4H8+O=C6H5CHO+nC3H7 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.DC6H5C4H8+OH=C6H5CHO+C3H8 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

!CC6H5C4H8+O=C6H5CH2+C2H5CHO 1.600E+13 0.00 0.0 !CC6H5C4H8+OH=C6H5CH3+C2H5CHO 1.600E+13 0.00 0.0

BC6H5C4H8+O=C6H5CH2CH2+CH3CHO 1.600E+13 0.00 0.0BC6H5C4H8+OH=C6H5C2H5+CH3CHO 1.600E+13 0.00 0.0

AC6H5C4H8+O=CH2O+C6H5C3H6JA 1.600E+13 0.00 0.0AC6H5C4H8+OH=C6H5C3H7+CH2O 1.600E+13 0.00 0.0

AC6H5C4H8=DC6H5C4H8 1.00E12 0.0 2.98E04 !!MM BASED ON 1995HAN/WAL1431-1438 C6H111-6=C6H111-3

C6H5C4H7-3+OH=C6H5CHO+nC3H7 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.!C6H5C4H7-3+OH=C6H5CH2+C2H5CHO 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.!C6H5C4H7-2+OH=C6H5CH2HCO+C2H5 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-2+OH=C6H5CH2CH2+CH3CHO 5.200E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.!C6H5C4H7-1+OH=C6H5C2H4HCO+CH3 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+OH=C6H5C3H6JA+CH2O 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C4H7-3+H=C6H6+C4H7 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C4H7-3+OH=BC6H5C4H6-3+H2O 3.000E+06 2.00 -1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-2+OH=BC6H5C4H6-3+H2O 3.000E+06 2.00 -1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-2+OH=CC6H5C4H6-1+H2O 3.000E+06 2.00 -300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+OH=CC6H5C4H6-1+H2O 3.000E+06 2.00 -1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+OH=DC6H5C4H6-1+H2O 2.650E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C4H7-3+HO2=BC6H5C4H6-3+H2O2 3.200E+12 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-2+HO2=BC6H5C4H6-3+H2O2 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+HO2=CC6H5C4H6-1+H2O2 3.200E+12 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

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C6H5C4H7-1+HO2=DC6H5C4H6-1+H2O2 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C4H7-3+CH3=BC6H5C4H6-3+CH4 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-2+CH3=BC6H5C4H6-3+CH4 1.900E+12 0.00 9010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+CH3=CC6H5C4H6-1+CH4 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+CH3=DC6H5C4H6-1+CH4 1.900E+12 0.00 9010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C4H7-3+H=BC6H5C4H6-3+H2 5.000E+13 0.00 3900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-2+H=BC6H5C4H6-3+H2 2.630E+14 0.00 8820.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+H=CC6H5C4H6-1+H2 5.000E+13 0.00 3900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+H=DC6H5C4H6-1+H2 2.630E+14 0.00 8820.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C4H7-3+O=BC6H5C4H6-3+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-2+O=BC6H5C4H6-3+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+O=CC6H5C4H6-1+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H7-1+O=DC6H5C4H6-1+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

BC6H5C4H6-3+O2=C6H5C4H5+HO2 6.900E+11 0.00 15200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.CC6H5C4H6-1+O2=C6H5C4H5+HO2 7.900E+11 0.00 15200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.DC6H5C4H6-1+O2=C6H5C4H5+HO2 7.900E+11 0.00 15200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

DC6H5C4H6-1=C6H5C2H3+C2H3 2.000E+13 0.0 44200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.BC6H5C4H6-3=C6H5C4H5+H 3.000E+13 0.0 51500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.CC6H5C4H6-1=C6H5+C4H6 2.000E+13 0.0 44200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.DC6H5C4H6-1=C6H5C4H5+H 3.000E+13 0.0 43300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.CC6H5C4H6-1=C6H5C4H5+H 3.000E+13 0.0 43300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C4H5+H=C6H6+nC4H5 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.

C6H5C4H5+OH=C6H5CHO+aC3H5 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H5+OH=C6H5CH2+C2H3CHO 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.C6H5C4H5+OH=CH2O+C6H5C3H4 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.!!! https://combustion.llnl.gov/content/assets/docs/combustion/ic8_ver3_mech.txt! Iso-octane from! M. Mehl, H. J. Curran, W. J. Pitz and C. K. Westbrook, "Chemical kinetic modeling of component mixtures relevant to gasoline," European Combustion Meeting, Vienna, Austria, 2009.!!!IC8H18<=>AC8H17+H 5.748E+17 -0.360 1.012E+05REV/ 1.000E+14 0.000 0.000E+00 /IC8H18<=>BC8H17+H 3.299E+18 -0.721 9.873E+04REV/ 1.000E+14 0.000 0.000E+00 /IC8H18<=>CC8H17+H 1.146E+19 -0.941 9.543E+04

91


REV/ 1.000E+14 0.000 0.000E+00 /IC8H18<=>DC8H17+H 1.919E+17 -0.360 1.004E+05REV/ 1.000E+14 0.000 0.000E+00 /IC8H18<=>YC7H15+CH3 1.635E+27 -2.794 8.393E+04REV/ 1.630E+13 0.000 -5.960E+02 /IC8H18<=>PC7H15+CH3 1.376E+26 -2.591 8.586E+04REV/ 1.930E+14 -0.320 0.000E+00 /IC8H18<=>tC4H9+iC4H9 7.828E+29 -3.925 8.415E+04REV/ 3.590E+14 -0.750 0.000E+00 /IC8H18<=>NEOC5H11+iC3H7 2.455E+23 -2.013 8.340E+04REV/ 3.590E+14 -0.750 0.000E+00 /IC8H18+H<=>AC8H17+H2 7.341E+05 2.768 8.147E+03REV/ 5.100E+01 3.404 1.048E+04 /IC8H18+H<=>BC8H17+H2 5.736E+05 2.491 4.124E+03REV/ 6.942E+00 3.488 8.954E+03 /IC8H18+H<=>CC8H17+H2 6.020E+05 2.400 2.583E+03REV/ 2.097E+00 3.617 1.071E+04 /IC8H18+H<=>DC8H17+H2 1.880E+05 2.750 6.280E+03REV/ 3.911E+01 3.386 9.417E+03 /IC8H18+O<=>AC8H17+OH 8.550E+03 3.050 3.123E+03REV/ 3.118E-01 3.666 4.048E+03 /IC8H18+O<=>BC8H17+OH 4.770E+04 2.710 2.106E+03REV/ 3.030E-01 3.687 5.524E+03 /IC8H18+O<=>CC8H17+OH 3.830E+05 2.410 1.140E+03REV/ 7.003E-01 3.607 7.858E+03 /IC8H18+O<=>DC8H17+OH 2.853E+05 2.500 3.645E+03REV/ 3.116E+01 3.116 5.370E+03 /IC8H18+OH<=>AC8H17+H2O 2.630E+07 1.800 1.431E+03 !REV/ 1.944E+04 2.330 1.751E+04 /IC8H18+OH<=>BC8H17+H2O 9.000E+05 2.000 -1.133E+03REV/ 1.159E+02 2.891 1.859E+04 /IC8H18+OH<=>CC8H17+H2O 1.700E+06 1.900 -1.450E+03REV/ 6.301E+01 3.011 2.157E+04 /IC8H18+OH<=>DC8H17+H2O 1.780E+07 1.800 1.431E+03REV/ 3.940E+04 2.330 1.946E+04 /IC8H18+CH3<=>AC8H17+CH4 4.257E-14 8.060 4.154E+03REV/ 2.699E-15 8.250 8.031E+03 /IC8H18+CH3<=>BC8H17+CH4 2.705E+04 2.260 7.287E+03REV/ 2.988E+02 2.811 1.366E+04 /IC8H18+CH3<=>CC8H17+CH4 6.010E-10 6.360 8.930E+02REV/ 1.911E-12 7.131 1.056E+04 /IC8H18+CH3<=>DC8H17+CH4 1.470E-01 3.870 6.808E+03REV/ 2.791E-02 4.060 1.148E+04 /!IC8H18+HO2<=>AC8H17+H2O2 61.2 3.59 17160IC8H18+HO2<=>BC8H17+H2O2 63.2 3.37 13720IC8H18+HO2<=>CC8H17+H2O2 433.2 3.01 12090IC8H18+HO2<=>DC8H17+H2O2 40.8 3.59 17160IC8H18+O2<=>AC8H17+HO2 6.300E+13 0.000 5.076E+04REV/ 2.296E+10 0.288 -1.592E+03 /IC8H18+O2<=>BC8H17+HO2 1.400E+13 0.000 4.821E+04REV/ 8.889E+08 0.649 -1.649E+03 /IC8H18+O2<=>CC8H17+HO2 7.000E+12 0.000 4.606E+04REV/ 1.279E+08 0.869 -4.990E+02 /IC8H18+O2<=>DC8H17+HO2 4.200E+13 0.000 5.076E+04REV/ 4.584E+10 0.288 -7.920E+02 /

XC7H14+CH3<=>AC8H17 1.300E+03 2.500 8.520E+03REV/ 1.254E+13 0.30 2.832E+04 /iC4H8+iC4H9<=>AC8H17 6.090E+02 2.48 8.520E+03 !!!!4.000E+02 2.500 8.520E+03REV/ 2.458E+14 -0.14 2.678E+04 /YC7H14+CH3<=>BC8H17 1.300E+03 2.500 8.520E+03REV/ 4.702E+12 0.48 2.821E+04 /OC7H14+CH3<=>BC8H17 1.300E+03 2.500 8.520E+03REV/ 3.598E+10 0.86 2.941E+04 /iC4H8+tC4H9<=>CC8H17 6.090E+02 2.48 6.130E+03 !!!!4.000E+02 2.500 6.130E+03REV/ 6.245E+14 -0.14 2.589E+04 /PC7H14+CH3<=>DC8H17 1.300E+03 2.500 8.520E+03REV/ 2.836E+11 0.69 2.957E+04 /C3H6+NEOC5H11<=>DC8H17 4.000E+02 2.500 8.520E+03REV/ 3.734E+08 1.57 2.702E+04 /

92


!!!BC8H17<=>IC8H16+H 1.843E+12 0.376 3.524E+04REV/ 6.250E+11 0.500 2.620E+03 /CC8H17<=>IC8H16+H 8.995E+11 0.596 3.715E+04REV/ 1.060E+12 0.500 1.230E+03 /CC8H17<=>JC8H16+H 4.213E+11 0.777 3.669E+04REV/ 1.060E+12 0.500 1.230E+03 /!!CC8H17+O2<=>IC8H16+HO2 3.000E-19 0.000 5.000E+03REV/ 2.000E-19 0.000 1.750E+04 /CC8H17+O2<=>JC8H16+HO2 1.500E-19 0.000 4.000E+03REV/ 2.000E-19 0.000 1.750E+04 /DC8H17<=>JC8H16+H 1.484E+13 0.196 3.309E+04REV/ 6.250E+11 0.500 2.620E+03 /AC8H17<=>DC8H17 1.390E+11 0.000 1.540E+04REV/ 4.163E+11 0.000 1.620E+04 /AC8H17<=>CC8H17 3.708E+11 0.000 2.040E+04REV/ 1.859E+10 0.581 2.619E+04 /DC8H17+O2<=>JC8H16+HO2 2.000E-18 0.000 5.000E+03REV/ 2.000E-19 0.000 1.750E+04 /IC8H16+H<=>IC8H15+H2 3.700E+13 0.000 3.900E+03REV/ 3.424E+12 0.029 1.957E+04 /JC8H16+H<=>IC8H15+H2 3.700E+13 0.000 3.900E+03REV/ 1.603E+12 0.210 1.911E+04 /IC8H16+O<=>IC8H15+OH 3.700E+13 0.000 3.900E+03REV/ 1.797E+12 0.009 1.816E+04 /JC8H16+O<=>IC8H15+OH 3.700E+13 0.000 3.900E+03REV/ 8.417E+11 0.190 1.770E+04 /IC8H16+OH<=>IC8H15+H2O 3.700E+13 0.000 3.900E+03REV/ 3.643E+13 -0.077 3.446E+04 /JC8H16+OH<=>IC8H15+H2O 3.700E+13 0.000 3.900E+03REV/ 1.706E+13 0.104 3.400E+04 /IC8H15<=>iC4H8+iC4H7 8.986E+24 -2.992 5.360E+04REV/ 1.000E+11 0.000 1.060E+04 /IC8H16+CH3<=>IC8H15+CH4 2.000E+12 0.000 7.300E+03REV/ 1.689E+14 -0.417 2.451E+04 /JC8H16+CH3<=>IC8H15+CH4 2.000E+12 0.000 7.300E+03REV/ 7.911E+13 -0.236 2.405E+04 /IC8H16+OH<=>CH3COCH3+NEOC5H11 1.000E+11 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /JC8H16+OH<=>CH2O+PC7H15 1.000E+11 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /JC8H16+O<=>CH2O+PC7H14 1.000E+11 0.000 -1.050E+03REV/ 0.000E+00 0.000 0.000E+00 /

IC8H16+H=YC7H14+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H)IC8H16+H=tC4H9+iC4H8 8.00E+21 -2.39 11180.0 ! =(C3H6+H)IC8H16+H=OC7H14+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H)JC8H16+H=NEOC5H11+C3H6 8.00E+21 -2.39 11180.0 ! =(C3H6+H)JC8H16+H=PC7H14+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H)

PC7H14<=>tC4H9+aC3H5 1.861E+27 -3.388 7.428E+04REV/ 7.220E+14 -0.750 -1.310E+02 /OC7H14<=>CC6H11-B+CH3 3.087E+24 -2.516 7.410E+04REV/ 1.020E+14 -0.320 -1.310E+02 /OC7H14+OH=>C2H4+CH2O+tC4H9 2.000E+10 0.000 -4.000E+03!REV/ 0.000E+00 0.000 0.000E+00 /OC7H14+OH<=>NEOC5H11+CH3CHO 2.000E+10 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /PC7H14+OH<=>NEOC5H11+CH3CHO 2.000E+10 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /PC7H14+OH<=>CH2O+HC6H13 2.000E+10 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /OC7H14+O<=>tC4H9+HCO+C2H4 2.000E+10 0.000 -1.050E+03REV/ 0.000E+00 0.000 0.000E+00 /PC7H14+O<=>CH2O+NEOC6H12 2.000E+10 0.000 -1.050E+03REV/ 0.000E+00 0.000 0.000E+00 /OC7H14+H<=>OC7H13-N+H2 1.995E+06 2.540 6.756E+03

93


REV/ 3.105E+04 2.540 1.112E+04 /OC7H14+H<=>PC7H13-O+H2 1.730E+04 2.500 2.492E+03REV/ 4.865E+05 2.060 2.085E+04 /OC7H14+OH<=>OC7H13-N+H2O 1.581E+10 0.970 1.586E+03REV/ 1.065E+09 0.970 2.110E+04 /OC7H14+OH<=>PC7H13-O+H2O 3.120E+06 2.000 -2.980E+02REV/ 3.799E+08 1.560 3.322E+04 /PC7H14+H<=>PC7H13-N+H2 1.995E+06 2.540 6.756E+03REV/ 3.087E+04 2.540 1.112E+04 /PC7H14+H<=>PC7H13-O+H2 3.376E+05 2.360 2.070E+02REV/ 4.354E+06 2.100 2.042E+04 /PC7H14+OH<=>PC7H13-N+H2O 1.581E+10 0.970 1.586E+03REV/ 1.059E+09 0.960 2.110E+04 /PC7H14+OH<=>PC7H13-O+H2O 2.764E+04 2.640 -1.919E+03REV/ 1.543E+06 2.380 3.345E+04 /OC7H13-N<=>iC4H8+CH3CCH2 3.475E+21 -2.390 4.467E+04REV/ 1.000E+11 0.000 1.060E+04 /PC7H13-N<=>iC4H8+aC3H5 4.890E+19 -2.090 1.939E+04REV/ 1.000E+11 0.000 1.060E+04 /PC7H13-O<=>PC7H13-N 4.172E+11 0.000 2.640E+04REV/ 5.006E+08 0.250 1.055E+04 /

XC7H14<=>iC3H7+iC4H7 2.211E+24 -2.392 7.467E+04REV/ 1.280E+14 -0.350 0.000E+00 /YC7H14<=>CH3+CC6H11-B 4.469E+22 -2.128 7.543E+04REV/ 1.930E+14 -0.320 0.000E+00 /XC7H14+OH<=>CH2O+DC6H13 2.000E+10 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /XC7H14+OH<=>CH3COCH3+iC4H9 2.000E+10 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /YC7H14+OH<=>CH3COCH3+iC4H9 2.000E+10 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /XC7H14+O<=>CH2O+cC6H12 2.000E+10 0.000 -1.050E+03REV/ 0.000E+00 0.000 0.000E+00 /YC7H14+O<=>CH3COCH3+iC4H8 2.000E+10 0.000 -1.050E+03REV/ 0.000E+00 0.000 0.000E+00 /XC7H14+H<=>XC7H13-X1+H2 1.730E+05 2.500 2.492E+03REV/ 7.047E+06 1.890 2.013E+04 /XC7H14+H<=>XC7H13-Z+H2 3.376E+05 2.360 2.070E+02REV/ 4.418E+06 2.100 2.037E+04 /XC7H14+H<=>XC7H13-Y2+H2 6.020E+05 2.400 2.583E+03REV/ 4.739E+02 2.970 1.118E+04 /XC7H14+H<=>XC7H13-X2+H2 1.330E+06 2.540 6.756E+03REV/ 6.881E+04 2.520 1.108E+04 /XC7H14+OH<=>XC7H13-X1+H2O 3.120E+06 2.000 -2.980E+02REV/ 5.503E+08 1.390 3.250E+04 /XC7H14+OH<=>XC7H13-Z+H2O 2.764E+04 2.640 -1.919E+03REV/ 1.566E+06 2.380 3.340E+04 /XC7H14+OH<=>XC7H13-Y2+H2O 5.733E+10 0.510 6.300E+01REV/ 1.954E+08 1.080 2.382E+04 /XC7H14+OH<=>XC7H13-X2+H2O 1.054E+10 0.970 1.586E+03REV/ 2.361E+09 0.950 2.106E+04 /XC7H14+CH3<=>XC7H13-X1+CH4 2.210E+00 3.500 5.675E+03REV/ 2.352E+03 2.890 2.380E+04 /XC7H14+CH3<=>XC7H13-Z+CH4 3.690E+00 3.310 4.002E+03REV/ 1.262E+03 3.050 2.464E+04 /XC7H14+CH3<=>XC7H13-Y2+CH4 6.010E-10 6.360 8.930E+02REV/ 1.236E-11 6.940 9.973E+03 /XC7H14+CH3<=>XC7H13-X2+CH4 9.042E-01 3.650 7.154E+03REV/ 1.222E+00 3.630 1.195E+04 /XC7H14+HO2<=>XC7H13-X1+H2O2 9.639E+03 2.600 1.391E+04REV/ 1.009E+07 1.660 1.524E+04 /XC7H14+HO2<=>XC7H13-Z+H2O2 4.820E+03 2.550 1.053E+04REV/ 1.621E+06 1.960 1.438E+04 /XC7H14+HO2<=>XC7H13-Y2+H2O2 3.610E+03 2.550 1.053E+04REV/ 7.304E+01 2.800 2.824E+03 /XC7H14+HO2<=>XC7H13-X2+H2O2 4.760E+04 2.550 1.649E+04REV/ 6.330E+04 2.200 4.506E+03 /YC7H14+H<=>XC7H13-Z+H2 3.460E+05 2.500 2.492E+03REV/ 9.749E+06 2.060 2.005E+04 /YC7H14+H<=>YC7H13-X2+H2 1.330E+06 2.540 6.756E+03

94


REV/ 6.176E+04 2.540 1.108E+04 /YC7H14+OH<=>XC7H13-Z+H2O 6.240E+06 2.000 -2.980E+02REV/ 7.613E+08 1.560 3.242E+04 /YC7H14+OH<=>YC7H13-X2+H2O 1.054E+10 0.970 1.586E+03REV/ 2.119E+09 0.970 2.106E+04 /XC7H13-X1<=>aC3H4+iC4H9 8.708E+21 -2.430 5.953E+04REV/ 1.000E+11 0.000 1.060E+04 /XC7H13-Z<=>ACC6H10+CH3 2.837E+16 -0.830 4.123E+04REV/ 1.000E+11 0.000 1.060E+04 /XC7H13-Y2<=>iC4H8+CH3CHCH 6.321E+18 -1.800 4.360E+04REV/ 5.000E+10 0.000 8.800E+03 /XC7H13-X2<=>C3H6+iC4H7 2.096E+16 -1.090 1.782E+04REV/ 7.500E+10 0.000 9.200E+03 /YC7H13-X2<=>C3H6+iC4H7 1.226E+18 -1.370 4.384E+04REV/ 7.500E+10 0.000 9.200E+03 /

YC7H15<=>iC3H7+iC4H8 2.220E+20 -2.060 3.247E+04REV/ 5.000E+10 0.000 9.200E+03 /YC7H15<=>XC7H14+H 1.437E+13 0.230 3.769E+04REV/ 2.600E+13 0.000 1.200E+03 /YC7H15<=>YC7H14+H 3.093E+13 0.049 3.639E+04REV/ 2.600E+13 0.000 2.500E+03 /YC7H15+O2<=>XC7H14+HO2 6.000E-29 0.000 5.020E+03REV/ 2.000E-29 0.000 1.750E+04 /YC7H15+O2<=>YC7H14+HO2 3.000E-29 0.000 3.000E+03REV/ 2.000E-29 0.000 1.750E+04 /XC7H15<=>YC7H15 3.708E+11 0.000 2.372E+04REV/ 9.491E+09 0.521 2.826E+04 /XC7H15<=>C3H6+iC4H9 8.429E+20 -2.220 3.242E+04REV/ 1.000E+11 0.000 9.200E+03 /XC7H15<=>DC6H12+CH3 2.009E+19 -1.803 3.333E+04REV/ 1.000E+11 0.000 9.200E+03 /XC7H15<=>XC7H14+H 5.612E+14 -0.291 3.445E+04REV/ 2.600E+13 0.000 2.500E+03 /XC7H15+O2<=>XC7H14+HO2 1.500E-29 0.000 2.000E+03REV/ 2.000E-29 0.000 1.750E+04 /

PC7H15<=>tC4H9+C3H6 2.308E+23 -2.801 2.934E+04REV/ 1.500E+11 0.000 7.200E+03 /PC7H15<=>PC7H14+H 1.528E+13 0.097 3.681E+04REV/ 2.600E+13 0.000 1.200E+03 /PC7H15<=>OC7H14+H 1.281E+13 -0.086 3.626E+04REV/ 1.000E+13 0.000 2.500E+03 /PC7H15+O2<=>OC7H14+HO2 3.000E-29 0.000 3.000E+03REV/ 2.000E-29 0.000 1.750E+04 /PC7H15+O2<=>PC7H14+HO2 4.500E-29 0.000 5.020E+03REV/ 2.000E-29 0.000 1.750E+04 /NC7H15<=>PC7H15 2.000E+11 0.000 1.810E+04REV/ 9.000E+11 0.000 2.110E+04 /NC7H15<=>iC4H8+nC3H7 7.638E+22 -2.615 3.257E+04REV/ 1.500E+11 0.000 1.060E+04 /NC7H15<=>AC6H12+CH3 1.250E+21 -2.183 3.428E+04REV/ 1.500E+11 0.000 1.060E+04 /

XC7H14+H=iC4H9+C3H6 8.00E+21 -2.39 11180.0 ! =(C3H6+H)XC7H14+H=CH3+DC6H12 8.00E+21 -2.39 11180.0 ! =(C3H6+H)XC7H14+H=iC4H8+iC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H)YC7H14+H=iC3H7+iC4H8 8.00E+21 -2.39 11180.0 ! =(C3H6+H)YC7H14+H=CH3+DC6H12 8.00E+21 -2.39 11180.0 ! =(C3H6+H)YC7H14+H=CC6H12+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H)OC7H14+H=tC4H9+C3H6 8.00E+21 -2.39 11180.0 ! =(C3H6+H)OC7H14+H=>CH3+C2H4+iC4H8 8.00E+21 -2.39 11180.0 ! =(C3H6+H)OC7H14+H=CC6H12+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H)PC7H14+H=iC4H8+C2H4+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H)PC7H14+H=tC4H9+C3H6 8.00E+21 -2.39 11180.0 ! =(C3H6+H)

DC6H13<=>iC3H7+C3H6 7.771E+20 -2.204 3.083E+04REV/ 1.500E+11 0.000 7.800E+03 /DC6H13<=>CC6H12+H 1.372E+13 -0.093 3.592E+04REV/ 1.000E+13 0.000 2.900E+03 /DC6H13<=>DC6H12+H 6.434E+12 0.085 3.682E+04

95


REV/ 1.000E+13 0.000 1.200E+03 /DC6H13+O2<=>CC6H12+HO2 3.000E-19 0.000 3.000E+03REV/ 2.000E-19 0.000 1.750E+04 /DC6H13+O2<=>DC6H12+HO2 4.500E-19 0.000 5.020E+03REV/ 2.000E-19 0.000 1.750E+04 /AC6H13<=>DC6H13 2.000E+11 0.000 1.810E+04REV/ 6.000E+11 0.000 2.110E+04 /AC6H13<=>nC3H7+C3H6 1.816E+21 -2.230 3.226E+04REV/ 1.500E+11 0.000 9.200E+03 /AC6H13<=>C5H10+CH3 2.116E+18 -1.374 3.332E+04REV/ 1.500E+11 0.000 9.200E+03 /AC6H13<=>AC6H12+H 2.124E+14 -0.287 3.516E+04REV/ 1.000E+13 0.000 3.200E+03 /AC6H13+O2<=>AC6H12+HO2 1.500E-19 0.000 2.000E+03REV/ 2.000E-19 0.000 1.750E+04 /AC6H13<=>EC6H13 3.000E+11 0.000 1.410E+04REV/ 6.000E+11 0.000 1.410E+04 /BC6H13<=>EC6H13 3.000E+11 0.000 2.110E+04REV/ 1.000E+11 0.000 1.610E+04 /

EC6H13<=>iC4H9+C2H4 2.150E+19 -1.943 3.074E+04REV/ 1.700E+11 0.000 7.200E+03 /EC6H13<=>DC6H12+H 9.529E+13 -0.255 3.601E+04REV/ 1.000E+13 0.000 2.900E+03 /EC6H13+O2<=>DC6H12+HO2 3.000E-19 0.000 3.000E+03REV/ 2.000E-19 0.000 1.750E+04 /

BC6H13<=>iC4H8+C2H5 1.048E+19 -1.641 3.079E+04REV/ 1.500E+11 0.000 7.200E+03 /BC6H13<=>AC6H12+H 3.917E+12 0.281 3.766E+04REV/ 1.000E+13 0.000 1.200E+03 /BC6H13<=>BC6H12+H 8.020E+12 0.105 3.649E+04REV/ 1.000E+13 0.000 2.900E+03 /BC6H13+O2<=>AC6H12+HO2 9.000E-19 0.000 5.020E+03REV/ 2.000E-19 0.000 1.750E+04 /BC6H13+O2<=>BC6H12+HO2 3.000E-19 0.000 3.000E+03REV/ 2.000E-19 0.000 1.750E+04 /

AC6H12+OH<=>SXC5H11+CH2O 1.000E+11 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /AC6H12+O<=>SXC5H11+HCO 1.000E+11 0.000 -1.050E+03REV/ 0.000E+00 0.000 0.000E+00 /AC6H12<=>iC4H7+C2H5 1.000E+16 0.000 7.100E+04REV/ 1.000E+13 0.000 0.000E+00 /AC6H12+H<=>AC6H11-A2+H2 1.730E+05 2.500 2.492E+03REV/ 7.048E+06 1.890 2.010E+04 /AC6H12+H<=>AC6H11-C+H2 3.376E+05 2.360 2.070E+02REV/ 4.374E+06 2.100 2.033E+04 /AC6H12+H<=>AC6H11-D+H2 1.300E+06 2.400 4.471E+03REV/ 3.911E+03 2.740 1.126E+04 /AC6H12+H<=>AC6H11-E+H2 6.651E+05 2.540 6.756E+03REV/ 3.076E+04 2.540 1.104E+04 /AC6H12+OH<=>AC6H11-A2+H2O 3.120E+06 2.000 -2.980E+02REV/ 5.503E+08 1.390 3.247E+04 /AC6H12+OH<=>AC6H11-C+H2O 2.764E+04 2.640 -1.919E+03REV/ 1.551E+06 2.380 3.336E+04 /AC6H12+OH<=>AC6H11-D+H2O 4.670E+07 1.610 -3.500E+01REV/ 6.084E+05 1.950 2.191E+04 /AC6H12+OH<=>AC6H11-E+H2O 5.270E+09 0.970 1.586E+03REV/ 1.055E+09 0.970 2.102E+04 /AC6H12+CH3<=>AC6H11-A2+CH4 2.210E+00 3.500 5.675E+03REV/ 2.352E+03 2.890 2.376E+04 /AC6H12+CH3<=>AC6H11-C+CH4 3.690E+00 3.310 4.002E+03REV/ 1.249E+03 3.050 2.460E+04 /AC6H12+CH3<=>AC6H11-D+CH4 1.510E+00 3.460 5.481E+03REV/ 1.187E-01 3.800 1.275E+04 /AC6H12+CH3<=>AC6H11-E+CH4 4.521E-01 3.650 7.154E+03REV/ 5.463E-01 3.650 1.191E+04 /AC6H12+HO2<=>AC6H11-A2+H2O2 9.639E+03 2.600 1.391E+04REV/ 1.009E+07 1.660 1.521E+04 /

96


AC6H12+HO2<=>AC6H11-C+H2O2 4.820E+03 2.550 1.053E+04REV/ 1.605E+06 1.960 1.434E+04 /AC6H12+HO2<=>AC6H11-D+H2O2 9.640E+03 2.600 1.391E+04REV/ 7.455E+02 2.610 4.392E+03 /AC6H12+HO2<=>AC6H11-E+H2O2 2.380E+04 2.550 1.649E+04REV/ 2.829E+04 2.220 4.466E+03 /

AC6H12+H=CH3+C5H10 8.00E+21 -2.39 11180.0 ! =(C3H6+H)AC6H12+H=C2H5+iC4H8 8.00E+21 -2.39 11180.0 ! =(C3H6+H)

BC6H12+OH=>C2H4+CH2O+iC3H7 1.000E+11 0.000 -4.000E+03BC6H12<=>CH3+CC5H9-B 1.000E+16 0.000 7.100E+04REV/ 1.000E+13 0.000 0.000E+00 /BC6H12+H<=>AC6H11-C+H2 3.460E+05 2.500 2.492E+03REV/ 9.180E+06 2.060 1.974E+04 /BC6H12+H<=>CC6H11-B+H2 3.376E+05 2.360 2.070E+02REV/ 2.496E+06 2.270 2.104E+04 /BC6H12+H<=>BC6H11-E+H2 6.651E+05 2.540 6.756E+03REV/ 3.090E+04 2.540 1.104E+04 /BC6H12+OH<=>AC6H11-C+H2O 6.240E+06 2.000 -2.980E+02REV/ 7.168E+08 1.560 3.211E+04 /BC6H12+OH<=>CC6H11-B+H2O 2.764E+04 2.640 -1.919E+03REV/ 8.847E+05 2.550 3.407E+04 /BC6H12+OH<=>BC6H11-E+H2O 5.270E+09 0.970 1.586E+03REV/ 1.060E+09 0.970 2.102E+04 /BC6H12+CH3<=>AC6H11-C+CH4 4.420E+00 3.500 5.675E+03REV/ 3.064E+03 3.060 2.341E+04 /BC6H12+CH3<=>CC6H11-B+CH4 3.690E+00 3.310 4.002E+03REV/ 7.126E+02 3.220 2.531E+04 /BC6H12+CH3<=>BC6H11-E+CH4 4.521E-01 3.650 7.154E+03REV/ 5.487E-01 3.650 1.191E+04 /BC6H12+HO2<=>AC6H11-C+H2O2 1.928E+04 2.600 1.391E+04REV/ 1.315E+07 1.840 1.485E+04 /BC6H12+HO2<=>CC6H11-B+H2O2 4.820E+03 2.550 1.053E+04REV/ 9.158E+05 2.130 1.505E+04 /BC6H12+HO2<=>BC6H11-E+H2O2 2.380E+04 2.550 1.649E+04REV/ 2.842E+04 2.220 4.466E+03 /BC6H11-E<=>C2H4+iC4H7 2.006E+17 -1.320 4.326E+04REV/ 2.000E+11 0.000 7.800E+03 /

BC6H12+H=iC4H8+C2H5 8.00E+21 -2.39 11180.0 ! =(C3H6+H)BC6H12+H= CH3+C5H10 8.00E+21 -2.39 11180.0 ! =(C3H6+H)

DC6H12+H<=>DC6H11-A+H2 1.330E+06 2.540 6.756E+03REV/ 6.181E+04 2.540 1.104E+04 /DC6H12+H<=>DC6H11-B+H2 6.020E+05 2.400 2.583E+03REV/ 2.365E+02 2.970 1.135E+04 /DC6H12+OH<=>DC6H11-A+H2O 1.054E+10 0.970 1.586E+03REV/ 2.121E+09 0.960 2.102E+04 /DC6H12+OH<=>DC6H11-B+H2O 5.733E+10 0.510 6.300E+01REV/ 9.751E+07 1.080 2.399E+04 /DC6H12+CH3<=>DC6H11-A+CH4 9.042E-01 3.650 7.154E+03REV/ 1.098E+00 3.640 1.191E+04 /DC6H12+CH3<=>DC6H11-B+CH4 6.010E-10 6.360 8.930E+02REV/ 6.168E-12 6.940 1.014E+04 /DC6H12+HO2<=>DC6H11-A+H2O2 4.760E+04 2.550 1.649E+04REV/ 5.685E+04 2.220 4.466E+03 /DC6H12+HO2<=>DC6H11-B+H2O2 3.610E+03 2.550 1.053E+04REV/ 3.645E+01 2.800 2.994E+03 /

DC6H12+H=C3H6+iC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H)

CC6H12+OH<=>iC4H9+CH3CHO 1.000E+11 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /DC6H12+OH<=>DC5H11+CH2O 1.000E+11 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /CC6H12+O<=>iC4H9+CH3CO 1.000E+11 0.000 -1.050E+03REV/ 0.000E+00 0.000 0.000E+00 /DC6H12+O<=>DC5H11+HCO 1.000E+11 0.000 -1.050E+03REV/ 0.000E+00 0.000 0.000E+00 /CC6H12<=>CH3+SXC5H9 1.000E+16 0.000 7.100E+04

97


REV/ 1.000E+13 0.000 0.000E+00 /DC6H12<=>iC3H7+aC3H5 1.000E+16 0.000 7.100E+04REV/ 1.000E+13 0.000 0.000E+00 /

CC6H12+H=iC3H7+C3H6 1.60E+22 -2.39 11180.0 ! =(C3H6+H)

CC6H12+H<=>CC6H11-A+H2 1.330E+06 2.540 6.756E+03REV/ 6.091E+04 2.540 1.105E+04 /CC6H12+H<=>CC6H11-B+H2 2.650E+06 2.200 0.000E+00REV/ 9.154E+06 2.140 2.225E+04 /CC6H12+OH<=>CC6H11-A+H2O 1.054E+10 0.970 1.586E+03REV/ 2.090E+09 0.970 2.103E+04 /CC6H12+OH<=>CC6H11-B+H2O 6.140E+02 3.200 -3.500E+03REV/ 9.183E+03 3.140 3.391E+04 /CC6H12+CH3<=>CC6H11-A+CH4 9.042E-01 3.650 7.154E+03REV/ 1.082E+00 3.650 1.192E+04 /CC6H12+CH3<=>CC6H11-B+CH4 4.613E+00 3.100 2.330E+03REV/ 4.163E+02 3.040 2.506E+04 /CC6H12+HO2<=>CC6H11-A+H2O2 4.760E+04 2.550 1.649E+04REV/ 5.603E+04 2.220 4.476E+03 /CC6H12+HO2<=>CC6H11-B+H2O2 1.810E+03 2.500 7.154E+03REV/ 1.607E+05 2.110 1.310E+04 /

AC6H11-E<=>AC6H11-A2 4.172E+11 0.000 2.640E+04REV/ 3.674E+14 -0.610 3.973E+04 /AC6H11-A2<=>aC3H4+nC3H7 1.280E+28 -4.430 7.237E+04REV/ 1.000E+11 0.000 9.200E+03 /AC6H11-C<=>IC5H8+CH3 7.172E+20 -2.490 5.220E+04REV/ 1.000E+11 0.000 7.800E+03 /AC6H11-D<=>C3H6+CH3CHCH 1.329E+22 -2.890 5.372E+04REV/ 1.000E+11 0.000 7.800E+03 /AC6H11-E<=>C2H4+iC4H7 4.964E+23 -3.550 4.359E+04REV/ 1.000E+11 0.000 7.800E+03 /DC6H11-A<=>C3H6+aC3H5 1.234E+18 -1.480 1.716E+04REV/ 1.000E+11 0.000 7.800E+03 /DC6H11-B<=>iC4H8+C2H3 8.224E+12 -0.260 3.727E+04REV/ 1.000E+11 0.000 7.800E+03 /CC6H11-A<=>C5H8-13+CH3 2.461E+12 -0.040 2.421E+04REV/ 1.000E+11 0.000 9.200E+03 /

DC5H11<=>C2H4+iC3H7 1.237E+14 0.076 2.896E+04REV/ 8.800E+03 2.480 6.130E+03 /DC5H11<=>CC5H10+H 3.658E+12 0.218 3.563E+04REV/ 2.500E+11 0.510 2.620E+03 /DC5H11+O2<=>CC5H10+HO2 2.000E-18 0.000 5.000E+03REV/ 2.000E-19 0.000 1.750E+04 /

CC5H10<=>C4H7+CH3 1.302E+21 -1.639 7.614E+04REV/ 1.000E+13 0.000 0.000E+00 /CC5H10+H=C2H4+iC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H)CC5H10+H = C4H82+CH3 1.60E+22 -2.39 11180.0 ! EstimatedCC5H10+OH<=>iC4H9+CH2O 2.000E+10 0.000 4.000E+03REV/ 2.000E+13 0.000 2.000E+04 /

IC5H8<=>CH3CHCH+C2H3 3.464E+26 -2.610 1.163E+05REV/ 2.000E+13 0.000 0.000E+00 /IC5H8+O2<=>IC5H7+HO2 3.000E+12 0.000 3.990E+04REV/ 2.168E+12 -0.280 1.800E+01 /IC5H8+H<=>IC5H7+H2 1.700E+05 2.500 2.492E+03REV/ 6.763E+06 1.890 2.009E+04 /IC5H8+O<=>IC5H7+OH 6.030E+10 0.700 7.633E+03REV/ 1.054E+12 0.090 2.314E+04 /IC5H8+OH<=>IC5H7+H2O 2.600E+06 2.000 -2.980E+02REV/ 4.478E+08 1.390 3.246E+04 /IC5H8+CH3<=>IC5H7+CH4 2.210E+00 3.500 5.675E+03REV/ 3.692E+02 3.080 2.287E+04 /IC5H8+HO2<=>IC5H7+H2O2 9.640E+03 2.600 1.391E+04REV/ 9.856E+06 1.660 1.520E+04 /IC5H7<=>aC3H4+C2H3 2.850E+15 -0.180 7.384E+04REV/ 1.890E+03 2.480 8.520E+03 /

98


HC6H13<=>NEOC6H12+H 1.044E+14 -0.266 3.703E+04REV/ 1.000E+13 0.000 2.900E+03 /HC6H13+O2<=>NEOC6H12+HO2 3.000E-29 0.000 3.000E+03REV/ 2.000E-29 0.000 1.750E+04 /FC6H13<=>HC6H13 3.000E+11 0.000 2.110E+04REV/ 9.000E+11 0.000 2.110E+04 /NEOC6H12<=>CH3+CC5H9-B 1.532E+23 -2.199 7.419E+04REV/ 1.000E+13 0.000 0.000E+00 /NEOC6H12+OH<=>NEOC6H11+H2O 3.000E+13 0.000 1.230E+03REV/ 9.796E+10 0.584 1.048E+04 /NEOC6H12+H<=>NEOC6H11+H2 3.700E+13 0.000 3.900E+03REV/ 1.135E+10 0.690 -1.740E+03 /NEOC6H12+CH3<=>NEOC6H11+CH4 1.000E+12 0.000 7.300E+03REV/ 2.801E+11 0.244 3.200E+03 /NEOC6H12+O<=>NEOC6H11+OH 4.345E+15 -0.670 3.695E+04REV/ 7.000E+11 0.000 2.990E+04 /NEOC6H12+OH<=>NEOC5H11+CH2O 1.000E+11 0.000 -4.000E+03REV/ 0.000E+00 0.000 0.000E+00 /NEOC6H12+O<=>NEOC5H11+HCO 1.000E+11 0.000 -1.050E+03REV/ 0.000E+00 0.000 0.000E+00 /NEOC6H12+H=tC4H9+C2H4 3.20E+22 -2.39 11180.0 ! Estimated

NEOC6H14<=>BC5H11+CH3 5.738E+26 -2.771 8.840E+04REV/ 4.000E+12 0.000 -5.960E+02 /NEOC6H14<=>tC4H9+C2H5 1.352E+28 -3.224 8.745E+04REV/ 4.000E+12 0.000 -5.960E+02 /NEOC6H14<=>NEOC5H11+CH3 1.056E+18 -0.468 8.809E+04REV/ 4.000E+12 0.000 -5.960E+02 /NEOC6H14<=>FC6H13+H 2.047E+17 -0.360 1.012E+05REV/ 3.610E+13 0.000 0.000E+00 /NEOC6H14<=>GC6H13+H 1.128E+18 -0.714 9.873E+04REV/ 3.610E+13 0.000 0.000E+00 /NEOC6H14<=>HC6H13+H 6.835E+16 -0.360 1.012E+05REV/ 3.610E+13 0.000 0.000E+00 /NEOC6H14+H<=>FC6H13+H2 9.788E+05 2.768 8.147E+03REV/ 6.892E+01 3.404 1.048E+04 /NEOC6H14+H<=>GC6H13+H2 1.300E+06 2.400 4.471E+03REV/ 1.661E+01 3.390 9.304E+03 /NEOC6H14+H<=>HC6H13+H2 9.400E+04 2.750 6.280E+03REV/ 1.982E+01 3.386 8.612E+03 /NEOC6H14+O<=>FC6H13+OH 4.046E+07 2.034 5.136E+03REV/ 1.496E+03 2.650 6.056E+03 /NEOC6H14+O<=>GC6H13+OH 5.946E+05 2.439 2.846E+03REV/ 3.987E+00 3.409 6.267E+03 /NEOC6H14+O<=>HC6H13+OH 1.046E+06 2.424 4.766E+03REV/ 1.158E+02 3.040 5.686E+03 /NEOC6H14+OH<=>FC6H13+H2O 2.372E+07 1.800 2.981E+02REV/ 1.777E+04 2.330 1.752E+04 /NEOC6H14+OH<=>GC6H13+H2O 4.700E+07 1.610 -3.500E+01REV/ 6.388E+03 2.494 1.969E+04 /NEOC6H14+OH<=>HC6H13+H2O 5.270E+09 0.970 1.586E+03REV/ 1.183E+07 1.500 1.881E+04 /NEOC6H14+CH3<=>FC6H13+CH4 1.356E+00 3.650 7.154E+03REV/ 8.715E-02 3.840 1.103E+04 /NEOC6H14+CH3<=>GC6H13+CH4 8.400E+04 2.133 7.574E+03REV/ 9.794E+02 2.677 1.395E+04 /NEOC6H14+CH3<=>HC6H13+CH4 4.520E-01 3.650 7.154E+03REV/ 8.701E-02 3.840 1.103E+04 /NEOC6H14+HO2<=>FC6H13+H2O2 8.100E+04 2.500 1.668E+04REV/ 3.302E+03 2.441 3.012E+03 /NEOC6H14+HO2<=>GC6H13+H2O2 5.880E+04 2.500 1.486E+04REV/ 4.348E+02 2.795 3.695E+03 /NEOC6H14+HO2<=>HC6H13+H2O2 4.050E+04 2.500 1.669E+04REV/ 4.944E+03 2.441 3.022E+03 /

HC6H13<=>C2H4+tC4H9 5.461E+23 -2.984 3.061E+04REV/ 1.700E+11 0.000 8.300E+03 /GC6H13+O2<=>NEOC6H12+HO2 4.500E-29 0.000 5.020E+03REV/ 2.000E-29 0.000 1.750E+04 /NEOC6H11<=>iC4H8+C2H3 4.792E+17 -1.230 2.964E+04

99


REV/ 7.500E+10 0.000 1.060E+04 /FC6H13<=>iC4H8+C2H5 6.342E+22 -2.671 3.275E+04REV/ 1.000E+11 0.000 1.060E+04 /!GC6H13<=>BC5H10+CH3 4.529E+20 -2.080 3.383E+04!REV/ 1.000E+11 0.000 1.060E+04 /GC6H13<=>NEOC6H12+H 6.322E+12 0.088 3.783E+04REV/ 1.000E+13 0.000 1.200E+03 /

C2H3+C3H6 = CC5H9-B 2.00e+12 0.0 8000.0 ! ESTIMATED

BC5H11<=>iC4H8+CH3 5.272E+10 1.192 3.022E+04REV/ 4.400E+04 2.480 6.130E+03 /BC5H11<=>AC5H10+H 3.665E+11 0.732 3.715E+04REV/ 1.060E+12 0.510 1.230E+03 /!BC5H11<=>BC5H10+H 6.171E+11 0.487 3.558E+04!REV/ 6.250E+11 0.510 2.620E+03 /BC5H11+O2<=>AC5H10+HO2 2.000E-18 0.000 5.000E+03REV/ 2.000E-19 0.000 1.750E+04 /!BC5H11+O2<=>BC5H10+HO2 2.000E-18 0.000 5.000E+03!REV/ 2.000E-19 0.000 1.750E+04 /

!BC5H10<=>iC4H7+CH3 2.610E+19 -1.017 7.902E+04!REV/ 1.000E+13 0.000 0.000E+00 /

AC5H10+OH<=>sC4H9+CH2O 2.000E+10 0.000 4.000E+03REV/ 2.000E+13 0.000 2.000E+04 /!BC5H10+OH<=>iC3H7+CH3CHO 2.000E+10 0.000 4.000E+03!REV/ 2.000E+13 0.000 2.000E+04 /AC5H10+O<=>sC4H9+HCO 7.230E+05 2.340 -1.050E+03REV/ 2.000E+05 2.340 8.030E+04 /AC5H10+O<=>iC3H7+CH3CO 7.230E+05 2.340 -1.050E+03REV/ 2.000E+05 2.340 8.030E+04 /AC5H10+O<=>iC4H9+HCO 7.230E+05 2.340 -1.050E+03REV/ 2.000E+05 2.340 8.030E+04 /AC5H10+H=iC3H7+C2H4 1.60E+22 -2.39 11180.0 ! EstimatedAC5H10+H=CH3+C4H81 1.60E+22 -2.39 11180.0 ! Estimated!BC5H10+H=iC4H8+CH3 1.60E+22 -2.39 11180.0 ! Estimated!BC5H10+H=CH3+C4H82 1.60E+22 -2.39 11180.0 ! Estimated

ACC6H10+H = aC3H5+C3H6 1.60E+22 -2.39 11180.0 ! EstimatedaC3H5+C3H6 = CC6H11-B 1.000E+12 0.00 8000.0 ! Estimated

ACC6H10+OH<=>ACC6H9-A+H2O 3.120E+06 2.000 -2.980E+02REV/ 5.491E+08 1.390 3.246E+04 /ACC6H10+HO2<=>ACC6H9-A+H2O2 9.640E+03 2.600 1.391E+04REV/ 1.007E+07 1.660 1.521E+04 /ACC6H9-A<=>aC3H4+CH3CCH2 1.194E+24 -2.850 7.431E+04REV/ 1.000E+11 0.000 9.200E+03 /

NEOC5H12+H<=>NEOC5H11+H2 9.788E+05 2.768 8.147E+03REV/ 4.420E-01 3.982 9.641E+03 /NEOC5H12+O<=>NEOC5H11+OH 1.140E+04 3.050 3.123E+03REV/ 2.672E-03 4.245 3.205E+03 /NEOC5H12+OH<=>NEOC5H11+H2O 3.162E+07 1.800 2.981E+02REV/ 1.514E+02 2.908 1.668E+04 /NEOC5H12+CH3<=>NEOC5H11+CH4 5.680E-14 8.060 4.150E+03REV/ 2.340E-17 8.828 7.184E+03 /NEOC5H12+HO2<=>NEOC5H11+H2O2 8.160E+01 3.590 1.716E+04REV/ 2.132E-02 4.109 2.654E+03 /NEOC5H12+O2<=>NEOC5H11+HO2 4.950E+13 0.000 4.900E+04REV/ 1.172E+08 0.866 -4.195E+03 /

NEOC5H11<=>iC4H8+CH3 8.466E+17 -1.111 3.293E+04REV/ 1.300E+03 2.480 8.520E+03 /!!! Reactions of lightly branched alkanes! Updated by Rui Xu! November 2017!

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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 2-methyl-pentane reactions (CH3-2-C5H11)!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Thermal decomposition!CH3+CH3-2-C4H8-4 = CH3-2-C5H11 1.93E+14 -0.32 0.0 ! =(CH3+C2H5)C2H5+iC4H9 = CH3-2-C5H11 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5)nC3H7+iC3H7 = CH3-2-C5H11 1.29E+14 -0.35 0.0 ! 88TSA (iC3H7+nC3H7)CH3+SXC5H11 = CH3-2-C5H11 1.40E+15 -0.68 0.0 ! 90TSA (iC3H7+CH3)!! Abstraction reactions!CH3-2-C5H11+H = CH3-2-C5H10-5+H2 3.22E-02 4.70 3679 !10LV/2 CH3-2-C5H11+H = CH3-2-C5H10-4+H2 3.17E-02 4.65 1340 !10LV/2 CH3-2-C5H11+H = CH3-2-C5H10-3+H2 3.17E-02 4.65 1340 !10LV CH3-2-C5H11+H = CH3-2-C5H10-2+H2 6.00E+05 2.40 2580.0 ! iC4H10+HCH3-2-C5H11+H = CH3-2-C5H10-1+H2 1.20E+06 2.54 6760.0 ! iC4H10+H *2/3CH3-2-C5H11+CH3 = CH3-2-C5H10-5+CH4 2.58E-08 6.08 6223 !10LV /2 CH3-2-C5H11+CH3 = CH3-2-C5H10-4+CH4 1.41E-07 5.89 4768 !10LV /2 CH3-2-C5H11+CH3 = CH3-2-C5H10-3+CH4 1.41E-07 5.89 4768 !10LV CH3-2-C5H11+CH3 = CH3-2-C5H10-2+CH4 9.00E-01 3.46 4600.0 ! iC4H10+CH3CH3-2-C5H11+CH3 = CH3-2-C5H10-1+CH4 9.07E-01 3.65 7150.0 ! iC4H10+CH3 *2/3CH3-2-C5H11+O = CH3-2-C5H10-5+OH 7.45E-01 4.17 2766 !10LV /2 CH3-2-C5H11+O = CH3-2-C5H10-4+OH 1.82E+01 3.75 825 !10LV /2 CH3-2-C5H11+O = CH3-2-C5H10-3+OH 1.82E+01 3.75 825 !10LV CH3-2-C5H11+O = CH3-2-C5H10-2+OH 1.57E+05 2.50 1110.0 ! iC4H10+OCH3-2-C5H11+O = CH3-2-C5H10-1+OH 2.87E+05 2.50 3640.0 ! iC4H10+OCH3-2-C5H11+OH = CH3-2-C5H10-5+H2O 1.37E+07 1.81 868.3 ! 09SI/MI /2 CH3-2-C5H11+OH = CH3-2-C5H10-4+H2O 7.05E+09 0.94 504.7 ! 09SI/MI /2CH3-2-C5H11+OH = CH3-2-C5H10-3+H2O 5.72E+06 1.81 -1015.4 ! 09SI/MI CH3-2-C5H11+OH = CH3-2-C5H10-2+H2O 5.73E+10 0.51 64.0 ! iC4H10+OHCH3-2-C5H11+OH = CH3-2-C5H10-1+H2O 1.53E+08 1.53 775.0 ! iC4H10+OH *2/3CH3-2-C5H11+O2 = CH3-2-C5H10-5+HO2 2.00E+13 0.00 50930.0 ! =(C3H8+O2)/2 CH3-2-C5H11+O2 = CH3-2-C5H10-4+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) CH3-2-C5H11+O2 = CH3-2-C5H10-3+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames CH3-2-C5H11+O2 = CH3-2-C5H10-2+HO2 4.00E+13 0.00 44000.0 ! iC4H10+O2CH3-2-C5H11+O2 = CH3-2-C5H10-1+HO2 2.67E+13 0.00 50900.0 ! iC4H10+O2CH3-2-C5H11+HO2 = CH3-2-C5H10-5+H2O2 3.06E+04 2.65 17496.0 ! =C3H8+HO2/2 HW2010 EVAL. CH3-2-C5H11+HO2 = CH3-2-C5H10-4+H2O2 7.13E+03 2.77 14913.0 ! =C3H8+HO2 CH3-2-C5H11+HO2 = CH3-2-C5H10-3+H2O2 7.13E+03 2.77 14913.0 ! =C3H8+HO2 EDames CH3-2-C5H11+HO2 = CH3-2-C5H10-2+H2O2 1.24E+03 2.77 10500.0 ! iC4H10+HO2CH3-2-C5H11+HO2 = CH3-2-C5H10-1+H2O2 2.00E+04 2.55 15500.0 ! iC4H10+HO2!! H-shift Isomerization reactions!! 1,5-shift!CH3-2-C5H10-1(+M) = CH3-2-C5H10-5(+M) 2.29E+01 2.82 10755.6!BS 08TSAb LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! 1,4-shift!CH3-2-C5H10-1(+M) = CH3-2-C5H10-4(+M) 5.13E+00 3.23 16847.8!BS 08TSAb LOW / 5.10E-44 18.749 -602.9 / TROE / -20.15 205.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-2-C5H10-5(+M) = CH3-2-C5H10-2(+M) 5.13E+00 3.23 16847.8!BS 08TSAb LOW / 5.10E-44 18.749 -602.9 / TROE / -20.15 205.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! beta scission reactions!! CH3-2-C5H10-5!CH3-2-C5H10-5(+M) = iC4H9+C2H4(+M) 1.02E+12 0.30 27273.6 ! PXC6H13(+M) = C2H4+pC4H9(+M) LOW / 7.10E-35 15.411 -600.0 / TROE / -5.91 333.0 28.0 50000.0 /

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H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-2-C5H10-4!CH3-2-C5H10-4(+M) = C3H6+iC3H7(+M) 4.47E+11 0.57 28044.5 ! SXC6H13(+M) = C3H6+nC3H7(+M) LOW / 3.70E-33 14.91 -600.0 / TROE / -6.53 333.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-2-C5H10-3!CH3-2-C5H10-3(+M) = CH3+CH3-3-C4H7-1(+M) 8.13E+10 0.78 29648.0 ! S2XC6H13(+M) = C5H10+CH3(+M) LOW / 4.00E-39 16.782 -600.4 / TROE / -7.03 314.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-2-C5H10-3(+M) = CH3+C5H10-2(+M) 1.62E+11 0.78 29648.0 ! S2XC6H13(+M) = C5H10+CH3(+M)*2 LOW / 8.00E-39 16.782 -600.4 / TROE / -7.03 314.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!! CH3-2-C5H10-2!CH3-2-C5H10-2(+M) = C2H5+iC4H8(+M) 3.55E+12 0.29 28296.9 ! S2XC6H13(+M) = C2H5+C4H81(+M) LOW / 4.50E-26 13.09 -600.5 / TROE / -0.74 308.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-2-C5H10-1!CH3-2-C5H10-1(+M) = C3H6+nC3H7(+M) 4.47E+11 0.57 28044.5 ! SXC6H13(+M) = C3H6+nC3H7(+M) LOW / 3.70E-33 14.91 -600.0 / TROE / -6.53 333.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/

CH3-2-C5H10-1(+M) = CH3+C5H10(+M) 8.13E+10 0.78 29648.0 ! S2XC6H13(+M) = C5H10+CH3(+M) (no time 2) LOW / 4.00E-39 16.782 -600.4 / TROE / -7.03 314.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! alkenes!!CH3-3-C4H7-1 = CH3+C4H7 7.24E+22 -1.94 75470.0 ! 08/TSAwip !BS CH3+C4H7 = CH3-3-C4H7-1 5.00E+13 0.00 0.0CH3-3-C4H7-1+H = C4H82+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H) CH3-3-C4H7-1+H = C2H4+iC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H)CH3-3-C4H7-1+O = iC4H9+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) !C5H10-2 = CH3+C4H7 7.24E+22 -1.94 75470.0 ! 08/TSAwip !BS CH3+C4H7 = C5H10-2 5.00E+13 0.00 0.0C5H10-2+H = C4H81+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C5H10-2+H = C3H6+C2H5 8.00E+21 -2.39 11180.0 ! =(C3H6+H)C5H10-2+O = C3H6+CH3CHO 3.30E+08 1.45 -402.0 !=(C4H81+O) !! CH3-2-C4H8-4!CH3-2-C4H8-4(+M) = C2H4+iC3H7(+M) 1.00E+13 0.00 28366.4! PXC5H11(+M) = C2H4+nC3H7(+M) LOW / 7.10E-35 15.411 -600.0 / TROE / -5.91 333.0 28.0 50000.0 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 2-methyl-hexane reactions (CH3-2-C6H13)!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Thermal decomposition!CH3+CH3-2-C5H10-5 = CH3-2-C6H13 1.93E+14 -0.32 0.0 ! =(CH3+C2H5)

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C2H5+CH3-2-C4H8-4 = CH3-2-C6H13 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5)nC3H7+iC4H9 = CH3-2-C6H13 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5)pC4H9+iC3H7 = CH3-2-C6H13 1.95E+14 -0.35 0.0 ! 88TSA (iC3H7+C2H5)CH3+SXC6H13 = CH3-2-C6H13 1.40E+15 -0.68 0.0 ! 90TSA (iC3H7+CH3)!! Abstraction reactions!CH3-2-C6H13+H = CH3-2-C6H12-6+H2 3.22E-02 4.70 3679 !10LV/2 CH3-2-C6H13+H = CH3-2-C6H12-5+H2 3.17E-02 4.65 1340 !10LV/2 CH3-2-C6H13+H = CH3-2-C6H12-4+H2 3.17E-02 4.65 1340 !10LV/2 CH3-2-C6H13+H = CH3-2-C6H12-3+H2 3.17E-02 4.65 1340 !10LV/2 CH3-2-C6H13+H = CH3-2-C6H12-2+H2 6.00E+05 2.40 2580.0 ! iC4H10+HCH3-2-C6H13+H = CH3-2-C6H12-1+H2 1.20E+06 2.54 6760.0 ! iC4H10+H *2/3CH3-2-C6H13+CH3 = CH3-2-C6H12-6+CH4 2.58E-08 6.08 6223 !10LV/2 CH3-2-C6H13+CH3 = CH3-2-C6H12-5+CH4 1.41E-07 5.89 4768 !10LV/2 CH3-2-C6H13+CH3 = CH3-2-C6H12-4+CH4 1.41E-07 5.89 4768 !10LV/2CH3-2-C6H13+CH3 = CH3-2-C6H12-3+CH4 1.41E-07 5.89 4768 !10LV/2CH3-2-C6H13+CH3 = CH3-2-C6H12-2+CH4 9.00E-01 3.46 4600.0 ! iC4H10+CH3CH3-2-C6H13+CH3 = CH3-2-C6H12-1+CH4 9.07E-01 3.65 7150.0 ! iC4H10+CH3 *2/3CH3-2-C6H13+O = CH3-2-C6H12-6+OH 7.45E-01 4.17 2766 !10LV /2 CH3-2-C6H13+O = CH3-2-C6H12-5+OH 1.82E+01 3.75 825 !10LV /2 CH3-2-C6H13+O = CH3-2-C6H12-4+OH 1.82E+01 3.75 825 !10LV /2 CH3-2-C6H13+O = CH3-2-C6H12-3+OH 1.82E+01 3.75 825 !10LV /2 CH3-2-C6H13+O = CH3-2-C6H12-2+OH 1.57E+05 2.50 1110.0 ! iC4H10+OCH3-2-C6H13+O = CH3-2-C6H12-1+OH 2.87E+05 2.50 3640.0 ! iC4H10+O *2/3CH3-2-C6H13+OH = CH3-2-C6H12-6+H2O 1.37E+07 1.81 868.3 ! 09SI/MI /2 CH3-2-C6H13+OH = CH3-2-C6H12-5+H2O 7.05E+09 0.94 504.7 ! 09SI/MI /2CH3-2-C6H13+OH = CH3-2-C6H12-4+H2O 5.72E+06 1.81 -1015.4 ! 09SI/MI /2 CH3-2-C6H13+OH = CH3-2-C6H12-3+H2O 5.72E+06 1.81 -1015.4 ! 09SI/MI /2CH3-2-C6H13+OH = CH3-2-C6H12-2+H2O 5.73E+10 0.51 64.0 ! iC4H10+OHCH3-2-C6H13+OH = CH3-2-C6H12-1+H2O 1.53E+08 1.53 775.0 ! iC4H10+OH *2/3CH3-2-C6H13+O2 = CH3-2-C6H12-6+HO2 2.00E+13 0.00 50930.0 ! =(C3H8+O2)/2 CH3-2-C6H13+O2 = CH3-2-C6H12-5+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) CH3-2-C6H13+O2 = CH3-2-C6H12-4+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) CH3-2-C6H13+O2 = CH3-2-C6H12-3+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) CH3-2-C6H13+O2 = CH3-2-C6H12-2+HO2 4.00E+13 0.00 44000.0 ! iC4H10+O2CH3-2-C6H13+O2 = CH3-2-C6H12-1+HO2 2.67E+13 0.00 50900.0 ! iC4H10+O2 *2/3CH3-2-C6H13+HO2 = CH3-2-C6H12-6+H2O2 3.06E+04 2.65 17496.0 ! =C3H8+HO2/2 HW2010 EVAL. CH3-2-C6H13+HO2 = CH3-2-C6H12-5+H2O2 7.13E+03 2.77 14913.0 ! =C3H8+HO2 CH3-2-C6H13+HO2 = CH3-2-C6H12-4+H2O2 7.13E+03 2.77 14913.0 ! =C3H8+HO2 CH3-2-C6H13+HO2 = CH3-2-C6H12-3+H2O2 7.13E+03 2.77 14913.0 ! =C3H8+HO2 CH3-2-C6H13+HO2 = CH3-2-C6H12-2+H2O2 1.24E+03 2.77 10500.0 ! iC4H10+HO2CH3-2-C6H13+HO2 = CH3-2-C6H12-1+H2O2 2.00E+04 2.55 15500.0 ! iC4H10+HO2 *2/3!! H-shift Isomerization reactions!! 1,6-shift!CH3-2-C6H12-1(+M) = CH3-2-C6H12-6(+M) 2.95E+00 3.08 11015.9!BS 08TSAb LOW / 3.90E-34 15.855 -606.2 / TROE / -15.24 216.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! 1,5-shift!CH3-2-C6H12-1(+M) = CH3-2-C6H12-5(+M) 2.29E+01 2.82 10755.6!BS 08TSAb LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-2-C6H12-6(+M) = CH3-2-C6H12-2(+M) 2.29E+01 2.82 10755.6!BS 08TSAb LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! 1,4-shift!CH3-2-C6H12-1(+M) = CH3-2-C6H12-4(+M) 5.13E+00 3.23 16847.8!BS 08TSAb LOW / 5.10E-44 18.749 -602.9 / TROE / -20.15 205.0 28.0 5000000 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-2-C6H12-6(+M) = CH3-2-C6H12-3(+M) 5.13E+00 3.23 16847.8!BS 08TSAb

103


LOW / 5.10E-44 18.749 -602.9 / TROE / -20.15 205.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-2-C6H12-5(+M) = CH3-2-C6H12-2(+M) 1.41E+00 3.32 16144.4!BS 08TSAb LOW / 5.20E-30 14.079 -606.4 / TROE / -21.93 219.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! beta scission reactions!! CH3-2-C6H12-6!CH3-2-C6H12-6(+M) = CH3-2-C4H8-4+C2H4(+M) 7.94E+11 0.33 27210.0 ! PXC7H15(+M) = C2H4+PXC5H11(+M) LOW / 2.80E-44 18.729 -602.5 / TROE / -14.66 219.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-2-C6H12-5!CH3-2-C6H12-5(+M) = iC4H9+C3H6(+M) 5.01E+11 0.56 28092.2 ! SXC7H15(+M) = pC4H9+C3H6(+M) LOW / 8.90E-39 16.934 -602.5 / TROE / -25.27 223.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-2-C6H12-4!CH3-2-C6H12-4(+M) = iC3H7+C4H81(+M) 2.95E+12 0.31 28257.1 ! S2XC7H15(+M) = nC3H7+C4H81(+M) LOW / 2.00E-38 16.814 -602.4 / TROE / -20.96 221.0 28.0 50000.0 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-2-C6H12-4(+M) = CH3-4-C5H9-1+CH3(+M) 1.10E+11 0.75 29401.6 ! S2XC7H15(+M) = C6H12+CH3(+M) LOW / 1.06E-42 18.004 -602.4 / TROE / -20.94 217.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-2-C6H12-3!CH3-2-C6H12-3(+M) = CH3-3-C4H7-1+C2H5(+M) 5.89E+12 0.31 28257.1 ! S3XC7H15(+M) = C2H5+C5H10(+M) LOW / 2.10E-38 16.897 -602.5 / TROE / -27.54 224.0 28.0 50000.0 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-2-C6H12-3(+M) = C6H12-2+CH3(+M) 2.20E+11 0.75 29401.6 ! S2XC7H15(+M) = C6H12+CH3(+M) * 2 LOW / 1.06E-42 18.004 -602.4 / TROE / -20.94 217.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-2-C6H12-2!!CH3-2-C6H12-2(+M) = nC3H7+iC4H8 2.95E+12 0.31 28257.1 ! S2XC7H15(+M) = nC3H7+C4H81(+M) LOW / 2.00E-38 16.814 -602.4 / TROE / -20.96 221.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-2-C6H12-1!CH3-2-C6H12-1(+M) = pC4H9+C3H6(+M) 5.01E+11 0.56 28092.2 ! SXC7H15(+M) = pC4H9+C3H6(+M) LOW / 8.90E-39 16.934 -602.5 / TROE / -25.27 223.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-2-C6H12-1(+M) = C6H12+CH3(+M) 1.10E+11 0.75 29401.6 ! S2XC7H15(+M) = C6H12+CH3(+M) LOW / 1.06E-42 18.004 -602.4 / TROE / -20.94 217.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! alkenes!

104


!CH3-4-C5H9-1 = aC3H5+iC3H7 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BSaC3H5+iC3H7 = CH3-4-C5H9-1 5.00E+13 0.00 0.0CH3-4-C5H9-1+H = C3H6+iC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H) CH3-4-C5H9-1+H = C2H4+iC4H9 8.00E+21 -2.39 11180.0 ! =(C3H6+H)CH3-4-C5H9-1+O = CH3-2-C4H8-4+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) !C6H12-2 = C2H5+C4H7 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BSC2H5+C4H7 = C6H12-2 5.00E+13 0.00 0.0C6H12-2+H = C3H6+nC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C6H12-2+H = C4H81+C2H5 8.00E+21 -2.39 11180.0 ! =(C3H6+H)C6H12-2+H = C5H10+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H)C6H12-2+O = C4H81+CH3CHO 3.30E+08 1.45 -402.0 !=(C4H81+O) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 2,5-dimethyl-hexane reactions (CH3-25-C6H12)!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Thermal decomposition!CH3+CH3-2-C6H12-5 = CH3-25-C6H12 1.40E+15 -0.68 0.0 ! 90TSA (iC3H7+CH3)iC3H7+CH3-2-C4H8-4 = CH3-25-C6H12 1.95E+14 -0.35 0.0 ! 88TSA (iC3H7+C2H5)iC4H9+iC4H9 = CH3-25-C6H12 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5)!! Abstraction reactions!CH3-25-C6H12+H = CH3-25-C6H11-3+H2 6.34E-02 4.65 1340 !10LVCH3-25-C6H12+H = CH3-25-C6H11-2+H2 1.20E+06 2.40 2580.0 ! iC4H10+H * 2CH3-25-C6H12+H = CH3-25-C6H11-1+H2 2.40E+06 2.54 6760.0 ! iC4H10+H *4/3CH3-25-C6H12+CH3 = CH3-25-C6H11-3+CH4 2.82E-07 5.89 4768 !10LVCH3-25-C6H12+CH3 = CH3-25-C6H11-2+CH4 1.80E+00 3.46 4600.0 ! iC4H10+CH3 * 2CH3-25-C6H12+CH3 = CH3-25-C6H11-1+CH4 1.81E+00 3.65 7150.0 ! iC4H10+CH3 *4/3CH3-25-C6H12+O = CH3-25-C6H11-3+OH 3.65E+01 3.75 825 !10LV CH3-25-C6H12+O = CH3-25-C6H11-2+OH 3.14E+05 2.50 1110.0 ! iC4H10+O * 2CH3-25-C6H12+O = CH3-25-C6H11-1+OH 5.73E+05 2.50 3640.0 ! iC4H10+O *4/3CH3-25-C6H12+OH = CH3-25-C6H11-3+H2O 1.14E+06 1.81 -1015.4 ! 09SI/MI CH3-25-C6H12+OH = CH3-25-C6H11-2+H2O 1.15E+11 0.51 64.0 ! iC4H10+OH * 2CH3-25-C6H12+OH = CH3-25-C6H11-1+H2O 3.07E+08 1.53 775.0 ! iC4H10+OH *4/3CH3-25-C6H12+O2 = CH3-25-C6H11-3+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2) * 2CH3-25-C6H12+O2 = CH3-25-C6H11-2+HO2 8.00E+13 0.00 44000.0 ! iC4H10+O2 * 2CH3-25-C6H12+O2 = CH3-25-C6H11-1+HO2 5.33E+13 0.00 50900.0 ! iC4H10+O2 *4/3CH3-25-C6H12+HO2 = CH3-25-C6H11-3+H2O2 1.42E+03 2.77 14913.0 ! =(C3H8+HO2) * 2 CH3-25-C6H12+HO2 = CH3-25-C6H11-2+H2O2 2.48E+03 2.77 10500.0 ! iC4H10+HO2 * 2CH3-25-C6H12+HO2 = CH3-25-C6H11-1+H2O2 4.00E+04 2.55 15500.0 ! iC4H10+HO2 *4/3!! H-shift Isomerization reactions!! 1,5-shift!CH3-25-C6H11-1(+M) = CH3-25-C6H11-2(+M) 2.29E+01 2.82 10755.6!BS 08TSAb LOW / 9.90E-38 17.215 -603.0 / TROE / -16.33 200.0 28.0 5000000 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! 1,4-shift!CH3-25-C6H11-1(+M) = CH3-25-C6H11-3(+M) 5.13E+00 3.23 16847.8!BS 08TSAb LOW / 5.10E-44 18.749 -602.9 / TROE / -20.15 205.0 28.0 5000000 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! beta scission reactions!! CH3-25-C6H11-3!CH3-25-C6H11-3(+M) = iC3H7+CH3-3-C4H7-1(+M) 5.50E+11 0.55 28084.3 ! S3XC8H17(+M) = nC3H7+C5H10(+M) LOW / 3.10E-43 18.418 -602.9 / TROE / -32.13 207.0 28.0 50000.0 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-25-C6H11-3(+M) = CH3+CH3-5-C6H11-2(+M) 9.55E+09 1.08 29387.7 ! S2XC8H17(+M) = C7H14+CH3(+M) LOW / 5.30E-46 19.133 -602.7 /

105


TROE / -34.36 210.0 28.0 50000.0 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-25-C6H11-2!CH3-25-C6H11-2(+M) = iC4H9+iC4H8(+M) 2.04E+13 0.04 28493.6 ! S2XC8H17(+M) = pC4H9+C4H81(+M) LOW / 3.00E-43 18.430 -602.8 / TROE / -34.47 208.0 28.0 50000.0 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! CH3-25-C6H11-1!CH3-25-C6H11-1(+M) = CH3-2-C4H8-4+C3H6 6.03E+10 0.84 27820.0 ! SXC8H17(+M) = PXC5H11+C3H6(+M) LOW / 1.00E-43 18.591 -602.5 / TROE / -43.32 200.0 28.0 50000.0 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/CH3-25-C6H11-1(+M) = CH3+CH3-5-C6H11-1 9.55E+09 1.08 29387.7 ! S2XC8H17(+M) = C7H14+CH3(+M) LOW / 5.30E-46 19.133 -602.7 / TROE / -34.36 210.0 28.0 50000.0 /H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/!! alkenes!!CH3-5-C6H11-2 = C4H7+iC3H7 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BSC4H7+iC3H7 = CH3-5-C6H11-2 5.00E+13 0.00 0.0CH3-5-C6H11-2+H = C3H6+iC4H9 8.00E+21 -2.39 11180.0 ! =(C3H6+H) CH3-5-C6H11-2+H = C4H81+iC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H)CH3-5-C6H11-2+H = CH3-4-C5H9-1+CH3 8.00E+21 -2.39 11180.0 ! =(C3H6+H)CH3-5-C6H11-2+O = CH3-3-C4H7-1+CH3CHO 3.30E+08 1.45 -402.0 !=(C4H81+O) !CH3-5-C6H11-1 = aC3H5+iC4H9 1.07E+23 -2.03 74958.0 ! 08/TSAwip !BSaC3H5+iC4H9 = CH3-5-C6H11-1 5.00E+13 0.00 0.0CH3-5-C6H11-1+H = C2H4+CH3-2-C4H8-4 8.00E+21 -2.39 11180.0 ! =(C3H6+H) CH3-5-C6H11-1+H = C3H6+iC4H9 8.00E+21 -2.39 11180.0 ! =(C3H6+H)CH3-5-C6H11-1+O = CH3-2-C5H10-5+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) END!!=============================================================================== References and Notes:!-------------------------------------------------------------------------------

GRI - Frenklach, M.; Wang, H.; Goldenberg, M.; Smith, G.P.; Golden, D.M.; Bowman, C.T.; Hanson, R.K.; Gardiner, W.C.; Lissiansky, V.

GRI-Mech: An Optimized Chemical Reaction Mechanism for Methane Combustion (version GRI-Mech 1.2), GRI Report No. GRI-95/0058, Gas Research Institute, Chicago, 1995.

GRI# - the rate constants for these reactions were taken with the branching ratio of 1:5 ( GRI-mech1.2 uses 1:1 ratio), as was reported in the followed work: Michael, J.V.; Wagner, A.F. Ber.Bunsenges.Phys.Chem. 1990, 94, 2453.

GRI## - reaction products were modified from the GRI-mech1.2 mechanism, see reference 97WAN/FRE for detales

GRI### - reaction products were modified from the GRI-mech1.2

NIST DB - Westly, F.; Herron, J.T.; Cvetanovich, R.J.; Hampson R.F.; Mallard, W.G. NIST - chemical Kinetics Standard Referncew Data Base 17, ver. 5.0

64/LEW - Lewis, K.E, Steiner, H., J. Chem. Soc. 1964, 3080 - 3092

67LAM/CHR - Lambert, R.M.; Christie, M.I.; Linnet, J.W. J.Chem.Soc.Chem.Commun. 1967, 388.

73/ALF - Alfassi, Z.B.; Benson, S.W.; Golden, D.M, J. Am. Chem. Soc., 1973, 95

106


73/TSA - Tsang, W., Int. J. Chem. Kinet., 1973, 5,

76CRA/LUT - Crawford, R.J.; Lutener, S.B.; Cockcroft, R.D. Can.J.Chem. 1976, 54, 3364.

77FLO - Flowers, M.C. J.Chem.Soc.,Faraday Trans. 1977, 73, 1927.

78BOG/HAN - Bogan, D.J.; Hand, C.W. J.Phys.Chem. 1978, 82, 2067.

78/TSA - Tsang, W.; Int. J. Chem. Kinet. 1978, 10, 1119. *original Ea lowered by 1 kcal/mol for Csecondary-Ctetriary bond (1kcal/mol = BDE(Cs-Cs n-hexane) - BDE(Cs-Ct 2-methylpentane))

83HOM/WEL - Homman, K.H.; Wellman, C., Ber.Bunsenges.Phys.Chem. 1983, 87, 609.

83LIF/BEN - Lifshitz, A.; Ben-Hamou, H. J.Phys.Chem. 1983, 87, 1782.

83WAR/BOC - Warnatz, J.; Bockhorn, H.; Moser, A.; Wenz, H. Th. 19th Symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1983, p.197.

84COL/BIT - Cole, J.A.; Bittner, J.D.; Longwell, J.P.; Howard, J.B. Combust. Flame 1984, 56, 51.

84BOL/KEE - Baldwin, R.R.; Keen, A.; Walker, R.W. J.Chem.Soc.,Faraday Trans. 1984, 80, 435.

84PER - Perry, R.A. Combust.Flame 1984, 58, 221.

84WAR - Warnatz, J. "Rate coefficients in C/H/O system", in "Combustion Chemistry" (Ed W.C. Gardiner, Jr.) Springer-Verlag, NY 1984, p.197.

85BAL/HIS - Baldwin, R.R; Hisham, M.W.M; Walker, R.W. Th. 20th symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1985, p.743.

86/CW - Cohen, N.; Westberg, K.R; IJCK 1986, 18, 99-140

86FRA/BHA - Frank, F.; Bhaskarn, K.A.; Just, Th. 21th symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1988, p.885.

86LIF/BID1 - Lifshitz, A.; Bidani, M. J.Phys.Chem. 1986, 90, 6011.

86LIF/BID2 - Lifshitz, A.; Bidani, M. J.Phys.Chem. 1986, 90, 5373.

86ROB/TSA - Robaugh, D.; Tsang. W. J.Phys.Chem. 1986, 90, 4159.

86TSA/HAM - Tsang, W.; Hampson, R.F. J.Phys.Chem.Ref.Data 1986, 15, 1087.

87MAH/MAR - Machmud, K.; Marshall, P.; Fontijn, A. J.Phys.Chem. 1987, 91, 1568.

87WU/KER - Wu, C.H.; Kern, R.D. J.Phys.Chem. 1987, 91, 6291.

88BOH/TEM - Bohland, T.; Temp, F.; Wagner, H.G. 21th Symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1988, p.841.

88HE/MAL - He, Y.Z.; Mallard, W.J.; Tsang, W. J.Phys.Chem. 1988, 92, 2196.

88KER/SIN - Kern, R.D.; Singh, H.J.; Wu, C.H. Int.J.Chem.Kin., 1988, 20, 731.

88LIU/MUL - Liu, A.; Mulac, W.A.; Jonah, C.D. J.Phys.Chem. 1988, 92, 131.

88LIU/MUL1 - Liu, A.; Mulac, W.A.; Jonah, C.D. J.Phys.Chem. 1988, 92, 3821.

88SLA/GUT - Slagle, I.R.; Gutman, D. 21th symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1988, p.875.

88TSA - Tsang, W. J.Phys.Chem.Ref.Data 1988, 17, 887.

89FAH/STE - Fahr, A.; Stein, S.E. 22th symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1989, p.1023.

107


89LIF/BID - Lifshitz, A.; Bidani, M. J.Phys.Chem. 1989, 93, 1139.

89MIL/BOW - Miller, J.A.; Bowman, C.T. Prog.Energy Combust.Sci. 1989, 15, 287.

89SLA/BER - Slagle, I.R.; Bernhardt, J.R.; Gutman, D. 22th symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1989, p.953.

89WAL - Walker, R.W. 22th symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1989, p.883.

89WES/DEA - Westmoreland, P.R.; Dean, A.M.; Howard, J.B.; Longwell J.P. J.Phys.Chem. 1989, 93, 8171.

90BOZ/DEA - Bozzelli, J.W.; Dean, A.M. J.Phys.Chem. 1990, 94, 3313.

90DEAN - Dean A.M. J. Phys. Chem., 1990, 94, 1432

90/TSA - Tsang, W., J. Phys. Chem. Ref. Data, 1990, 19, 1-68

91Coh - Cohen, IJCK, 1991, 23, 397-417.

91/COH-WES - Cohen, N. and Westberg, K.R, J. Phys. Chem. Ref. Data, 1991, 20, 1211 - 1311

91KO/ADU - Ko, T.; Adusei, G.Y.; Fontijn, A. J.Phys.Chem. 1991, 95, 9366.

91SHI/MIC - Shin, K.S.; Michael, J.V. J.Phys.Chem. 1991, 95, 5864.

91TSA - Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221.

92BAU/COB - Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G.; Just, Th.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J.Phys.Chem.Ref.Data 1992, 21, 411.

92EMD/BRE - Emdee, J.L.; Brezinsky, K.; Glassman, I. J.Phys.Chem. 1992, 96, 2151.

92KOS/FUK - Koshi, M.; Fukluda, K.; Kamiya, K.; Matsui, H. J.Phys.Chem. 1992, 96, 9839.

92MIL/MEL - Miller, J.A.; Melius, C.F. Combust.Flame 1992, 91, 21.

92SLA/BEN - Slagle, I.R.; Benscura, A.; Xing, S-B.; Gutman, D. 24th symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1992, p.653.

92WAN - Wang, H., Ph.D. Thesis, The Pennsylvania State University, University Park, PA, 1992

93ADU/FON - Adusei, G.Y.; Fontijn, A. J.Phys.Chem. 1993, 97, 1406.

93ADU/FON# - total rate constant for C4H6+O reaction was taken from the reference 92ADU/FON, the products and the branching ratio were proposed in the present work.

93FAR/MOR - Fahrat, S.K.; Morter, C.L.; Glass, G.P. J.Phys.Chem. 1993, 97, 12789.

94BUTH - Buth, R.; Hoyermann, K.; Seeba, J. 25th Symposium, 1998. p321

94FRA/HER - Frank, P.; Herzler, J.; Just, Th.; Wahl, C. 25th symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1994, p.833.

94LIF/TAM - Lifshitz, A.; Tamburu, C. J.Phys.Chem. 1994, 98, 1167.

95LEU/LIN - Leung, K.M.; Linstedt, R.P. Combust.Flame 1995, 102, 129.

95PAU/VOL - Pauwels, J-F.; Volponi, J. V.; Miller, J.A. Combust.Sci.Tech. 1995, 110/111, 249.

108


95MEB/LIN - Lin, M.C. and Mebel, A.M.; J. Phys. Organic Chem. 1995, 8, 407-420

96ADU/BLU - Adusei, G.Y.; Blue, A.S.; Fontijn, A. J.Phys.Chem. 1996, 100, 16921.

96ADU/BLU#- total rate constant for pC3H4+O reaction was taken from the reference 96ADU/BLU, the products and the branching ratio were taken from the reference 98DAV/LAW

96HEC/HIP - Heckmann, E.; Hippler, H.; Troe, J. C. 26th symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1996, p.543.

96HID/HIG - Hidaka, Y.; Higashihara, T.; Ninomiya, N.; Masaoka, H.; Nakamura, T.; Kawano, H. Int.J.Chem.Kin. 1996, 28, 137z.

96KNY/BEN - Knyazev, V.D.; Benscura, A.; Stoliarov, S.I.; Slagle, I.R. J.Phys.Chem. 1996, 100, 11343.

96KNY/SLA - Knyazev, V.D.; Slagle, I.R. J.Phys.Chem. 1996, 100, 16899.

96MEB/DIA - Mebel, A.M.; Diau, E.W.G.; Lin, M.C.; Morokuma, K. J.Phys.Chem. 1996, 118, 9759.

96WUR/McG - Wurmel, J.; McGuinness, M.; Simmie, J.M. J.Chem.Soc.,Faraday Trans. 1996, 92(5), 715.

97JON/BAC - Jones, J.; Bacskay, G.B.; Mackie, J.C. J.Phys.Chem.A 1997, 101, 7105.

97MEB/LIN - Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J.Phys.Chem.A 1997, 101, 3189.

97WAN/FRA - Wang, H.; Frenklach, M. Combust.Flame 1997, 110, 173.

98DAV/LAW - Davis, S.G.; Law, C.K.; Wang, H. 27th Symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1998, p.305.

98KER/KIE - Kern, R.D.; Zhang, Q.; Yao, J.; Jursic B.S.; Tranter, R.S.; Greybill, M.A.; Kiefer, J.H. 27th Symposium (international) on Combustion, The Combustion Institute, 1998

98HOR/FRA - Horn C, Roy K, Frank P and Just T; 27th Symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1998, p.32198TSA - Tsang, W.; Walker, J.A., Manion, J.A. 27th Symposium (in ternational) on Combustion, The combustion Institute, 1998, p.135. Fallof assumed similar to that of analogous reactions of hexyl.

99DAV/LAW - Davis, S.G.; Law, C.K.; Wang, H. J.Phys.Chem. 1999, in press.

99LAS/WAN - Laskin, A.; Wang. H. Chem.Phys.Lett., 1999, 303, 43.

99TOK/LIN - Tokmakov, I.V.; Park, J; Gheyas, S; Lin, M.C. J. Phys. Chem.A 1999, 103, 3636

00CHO/LIN - Choi, Y.M.; Xia, W.S.; Park, J.; Lin, M.C. J. Phys. Chem.A 2000, 104, 7030 00NAM/LIN - Nam, Gi-Jung; Xia, Wensheng; Park, J.; Lin, M.C. J. Phys. Chem.A 2000, 104, 123300HAI/FRE - Wang, H.; Laskin, A.; Moriarty, N.; Frenklach, M. 28th Symposium (in ternational) on Combustion, The combustion Institute, 2000. 96DAV/WAN - Davis, S.G.; Wang, H.; Brezinsky, K.; Law, C.K. 26th Symposium (international) on Combustion, The Combustion Institute, Pittsburgh, 1996, p.1025. 01PAR/LIN - Park, J,; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 6401TOK/LIN - Tokmakov, I.V.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 633-653.01MEB/LIN - Mebel A.M., Lin M.C., Chakraborty D., Park J., Lin S.H. and Lee Y.T. ; J.Chem. Phys. 114, 19, 2001, 8421. 02MOS/LIN - Moskaleva L.V. and Lin M.C. 29th Combustion Sympusium, 2002, 1319.

04/CAV - Cavallotti, C.; Fascella, S.; Rota, R.; Carra, S., Combust. Sci. Technol., 2004, 176, 705 - 720

109


05/VAS/DAV - Vasudevan, V.; Davidson, D. F.; Hanson, R. K. J. Phys. Chem. A 2005, 109, 3352

05/TO-BU - Touchard, S.; Buda, F.; Dayma, G.; Glaude, P.A.; Fournet, R., Battin-Leclerc, F., Int. J. Chem. Kinet. 2005, 37, 451-463

06/TSA - Tsang, W., J. Phys. Chem. A, 2006, 110, 8501-8509

07TSA - Tsang, W.; Walker, J.A., Manion, J.A. Proceedings of the Combustion Institute, 31 (2007) pp.141-148

08TSAa - Tsang, W.; Awan, I.A.; McGivern, W.S.; Manion, J.A.; Soot precursor from real fuels: the unimolecular reaction of fuel radicals.08TSAb - Tsang, W.; McGivern, W.S.; Manion, J.A.; Proceedings of the Combustion Institute, 32 (2009) in press.

08TSAc - McGivern, W.S., Awan, I.A., Tsang, W., Manion, J.A., J. Phys. Chem. A, 2008, 112,6908-6917

08/TSAwip - Tsang, W.;PRIME: ?A DATABASE FOR THE PYROLYSIS OF HEPTANE AND SMALLER HYDROCARBON FUELS; IMPLICATIONS FOR REALISTIC FUELS? Work-in-progress poster, International Symposium on Combustion, 2008, Montreal, Canada.

09/TSA - Manion, J.A, Awan, I.A., McGivern, W.S., Tsang, W., Proceedings of the 6th U.S. National Combustion Meeting, 2009, Ann Arbor, MI

09/SI-MI - Sivaramakrishnan, R and Michael J.V., J. Phys. Chem. A, 2009, 113, 5047-5060

09SIV/MIC - Sivaramakrishnan, R and Michael J.V., Combustion and Flame, 2009, 156, 1126-1134

09/DEA-CAR - Carstensen,H-H and Dean A.M., J. Phys. Chem. A, 2009, 113, 367-380

09/SI-WA - Sirjean B., Wang H., "Ab initio study of n-butylcyclohexyl radical isomerizations" Private communication, 2009

09/SIR - Sirjean B., Glaude P.A., Ruiz-Lopez M.F., Fournet R., "Theoretical kinetic study of the ring opening and dehydrogenation of cyclic alkenes", Manuscript in preparation

Est - 1.85 kcal/mol added to the activation energy of 1-octyl 1,6 H-shift (primary <=> secondary) kinf and k0 rate constants. This value comes from the difference of the slopes (lnk=f(1/T)) of rate constants for 1,5 H-shift for 1-octyl = 4-octyl (primary <=> secondary) and 2-octyl = 3-octyl (secondary<=>secondary) from 08TSAb

Est-2 - 1-hexyl = 2-hexyl rate constant (kinf) from 07TSA fitted to a 2 parameters Arrhenius. 1-hexen-6-yl = 1-hexen-3-yl rate constant (kinf) from 09TSA fitted to a 2 parameters Arrhenius. The difference of the slope between this two set of rate is 4.9 kcal/mol. Rate constant finally used: 1-heptyl = 3-heptyl high pressure limit rate constant fitted to a 2 parameter Arrhenius and Ea lowered by 4.9 kcal/mol.

10LV May 2010 hydrogen abstraction modifications by Lai/Violi, University of Michigan.

10PIL/DAV - Pilla, Davidson, Hanson, Proc. Combust. Inst., 2011, 33, ????-????.

02CAR/WES - Carriere, T., Westmoreland, P. R., Kazakov, A., Stein, Y. S., Dryer, F. L., Proc. Combust. Inst. 2002, 29, 1257-1256.

09FER/ZAD - Fernandes, R. X., Zador, J., Jusinski, L. E., Miller, J. A., Taatjes, C. A., PCCP, 2009, 11, 1320-1327

09/SIR - Sirjean B., Glaude P.A., Ruiz-Lopez M.F., Fournet R., "Theoretical kinetic study of the Reactions of Cycloalkylperoxy Radicals", J. Phys. Chem.A 2009, 113, 6924-6935.

03/RAN - Granata, S.; Faravelli, T; Ranzi, E., Combust. Flame, 2003, 533-544.

110


4. Thermochemical database.THERMO 298.000 1000.000 5000.000N2 121286N 2 G 0300.00 5000.00 1000.00 1 0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3 0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4HE L10/90HE 1 0 0 0G 200.000 6000.000 1000. 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4NE L10/92NE 1 0 0 0G 200.000 6000.000 1000.00 1 0.25000000E+01 0. 0. 0. 0. 2-0.74537500E+03 0.33553227E+01 0.25000000E+01 0. 0. 3 0. 0. -0.74537498E+03 0.33553227E+01 0.00000000E+00 4C(S) P 4/83C 1 0 0 0C 200.000 5000.000 12.01100 1 0.14556924e+01 0.17170638e-02-0.69758410e-06 0.13528316e-09-0.96764905e-14 2-0.69512804e+03-0.85256842e+01-0.31087207e+00 0.44035369e-02 0.19039412e-05 3-0.63854697e-08 0.29896425e-11-0.10865079e+03 0.11138295e+01 4O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 6.72540300E+03 4O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 8.68010400E+03 4H L 7/88H 1 00 00 00G 200.000 3500.000 1000.00 1 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 6.19742800E+03 4H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.00 1 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 8.46810200E+03 4OH S 9/01O 1H 1 0 0G 200.000 6000.000 1000.00 1 2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2 3.71885774E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3-5.79853643E-09 2.06237379E-12 3.38153812E+03-6.90432960E-01 4.51532273E+03 4H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 9.90409200E+03 4HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2

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1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 1.11588350E+04 4C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 6.53589500E+03 4CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 8.62500000E+03 4CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 1.00274170E+04 4CH2* L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 9.93967200E+03 4CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 1.03663400E+04 4CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 1.00161980E+04 4CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 8.67100000E+03 4CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 9.36546900E+03 4HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 9.98945000E+03 4CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 1.00197170E+04 4CH2OH IU2/03C 1H 3O 1 00G 200.000 6000.00 1 5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2-4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3-3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4CH3O IU1/03C 1H 3O 1 G 200.000 6000.00 1 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3-4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1 1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 1.14352770E+04 4C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1 3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2 6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3 2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 1.04544720E+04 4C2H2 L 1/91C 2H 2 00 00G 200.000 3500.000 1000.000 1 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 1.00058390E+04 4H2CC L12/89H 2C 2 0 0G 200.000 6000.000 1000.000 1 0.42780340E+01 0.47562804E-02-0.16301009E-05 0.25462806E-09-0.14886379E-13 2 0.48316688E+05 0.64023701E+00 0.32815483E+01 0.69764791E-02-0.23855244E-05 3-0.12104432E-08 0.98189545E-12 0.48621794E+05 0.59203910E+01 0.49887266E+05 4C2H3 L 2/92C 2H 3 00 00G 200.000 3500.000 1000.000 1

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3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 1.05750490E+04 4C2H4 L 1/91C 2H 4 00 00G 200.000 3500.000 1000.000 1 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 1.05186890E+04 4C2H5 L12/92C 2H 5 00 00G 200.000 3500.000 1000.000 1 1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2 1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 1.21852440E+04 4C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1 1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 1.18915940E+04 4CH2CO"OLD" L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1 4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3 9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 1.17977430E+04 4CH2CO D05/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1 4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2-7.77850000E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3 9.34397568E-09-2.01457615E-12-7.27000000E+03 1.22156480E+01 1.17977430E+04 4CH2CHO"OLD" T04/83O 1H 3C 2 0G 300.000 5000.000 1 0.59756699E+01 0.81305914E-02-0.27436245E-05 0.40703041E-09-0.21760171E-13 2 0.49032178E+03-0.50320879E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 3-0.71585831E-08 0.28673851E-11 0.15214766E+04 0.95714535E+01 0.30474436E+04 4CH2CHO D05/83O 1H 3C 2 0G 300.000 5000.000 1 0.59756699E+01 0.81305914E-02-0.27436245E-05 0.40703041E-09-0.21760171E-13 2-0.96950000E+03-0.50320879E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 3-0.71585831E-08 0.28673851E-11 0.62000000E+02 0.95714535E+01 0.30474436E+04 4CH2OCH A12/04C 2H 3O 1 0G 298.150 3000.000 500.0 1 0.44994054E+01 0.11552625E-01-0.48144129E-05 0.89234919E-09-0.56870585E-13 2 0.17473963E+05 0.33925515E+00-0.38396084E+00 0.23879038E-01-0.12467587E-04 3-0.17686411E-08 0.28142438E-11 0.18836203E+05 0.25741745E+02 4CH2OCH2 T 6/92C 2H 4O 1 0G 298.150 3000.0 1000.0 1 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2-0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3-0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4CH3CO T 9/92C 2H 3O 1 0G 200.000 6000.0 1000.0 1 0.59447731E+01 0.78667205E-02-0.28865882E-05 0.47270875E-09-0.28599861E-13 2-0.37873075E+04-0.50136751E+01 0.41634257E+01-0.23261610E-03 0.34267820E-04 3-0.44105227E-07 0.17275612E-10-0.26574529E+04 0.73468280E+01-0.12027167E+04 4CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.0 1000.0 1 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4HCCO SRIC91H 1C 2O 1 G 0300.00 4000.00 1000.00 1 0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2 0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3 0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4HCCOH SRI91C 2O 1H 20 0G 300.000 5000.000 1000.0 1 0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2 0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3 0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4C2O RUS 79C 2O 1 0 0G 200.000 6000.000 1 0.51512722E+01 0.23726722E-02-0.76135971E-06 0.11706415E-09-0.70257804E-14 2 0.33241888E+05-0.22183135E+01 0.28648610E+01 0.11990216E-01-0.18362448E-04 3 0.15769739E-07-0.53897452E-11 0.33749932E+05 0.88867772E+01 0.35003406E+05 4C3H2 T12/00C 3H 2 0 0G 200.000 6000.000 1 0.73481207E+01 0.44476404E-02-0.12610332E-05 0.78131814E-10 0.13216298E-13 2 0.62551656E+05-0.91040211E+01 0.45094776E+01 0.17438605E-01-0.24516321E-04 3 0.18993967E-07-0.57996520E-11 0.63080191E+05 0.42892461E+01 4C3H2-2 S 4/01C 3H 2 0 0G 200.000 3000.000 1 7.47247827E+00 4.57765160E-03-1.56482125E-06 2.43991965E-10-1.42462924E-14 2 8.83321441E+04-1.27113314E+01 3.74356467E+00 2.51955211E-02-4.62608277E-05 3 4.34360520E-08-1.53992558E-11 8.89297787E+04 4.22612394E+00 9.08356403E+04 4cC3H2 121686C 3H 2 G 0300.00 5000.00 1000.00 1 0.06530853E+02 0.05870316E-01-0.01720777E-04 0.02127498E-08-0.08291910E-13 2 0.05115214E+06-0.01122728E+03 0.02691077E+02 0.01480366E+00-0.03250551E-04 3-0.08644363E-07 0.05284878E-10 0.05219072E+06 0.08757391E+02 4

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C3H3 T 5/97C 3H 3 0 0G 200.000 6000.000 1 7.14221880E+00 7.61902005E-03-2.67459950E-06 4.24914801E-10-2.51475415E-14 2 3.89087427E+04-1.25848436E+01 1.35110927E+00 3.27411223E-02-4.73827135E-05 3 3.76309808E-08-1.18540923E-11 4.01057783E+04 1.52058924E+01 4.16139977E+04 4aC3H4 L 8/89C 3H 4 0 0G 200.000 6000.000 1 0.63168722E+01 0.11133728E-01-0.39629378E-05 0.63564238E-09-0.37875540E-13 2 0.20117495E+05-0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 3-0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 4pC3H4 T 2/90H 4C 3 0 0G 200.000 6000.000 1 0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13 2 0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 3-0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 4cC3H4 T12/81C 3H 4 0 0G 300.000 5000.000 1 0.66999931E+01 0.10357372E-01-0.34551167E-05 0.50652949E-09-0.26682276E-13 2 0.30199051E+05-0.13378770E+02-0.24621047E-01 0.23197215E-01-0.18474357E-05 3-0.15927593E-07 0.86846155E-11 0.32334137E+05 0.22729762E+02 0.3332728 E+05 4C3H8 P11/94C 3H 8 0 0G 300.000 3000.000 1 0.75244152E+01 0.18898282E-01-0.62921041E-05 0.92161457E-09-0.48684478E-13 2-0.16564394E+05-0.17838375E+02 0.92851093E+00 0.26460566E-01 0.60332446E-05 3-0.21914953E-07 0.94961544E-11-0.14057907E+05 0.19225538E+02 4nC3H7 P11/94C 3H 7 0 0G 300.000 3000.000 1 0.77097479E+01 0.16031485E-01-0.52720238E-05 0.75888352E-09-0.38862719E-13 2 0.79762236E+04-0.15515297E+02 0.10491173E+01 0.26008973E-01 0.23542516E-05 3-0.19595132E-07 0.93720207E-11 0.10312346E+05 0.21136034E+02 4iC3H7 P11/94C 3H 7 0 0G 300.000 3000.000 1 0.65192741E+01 0.17220104E-01-0.57364217E-05 0.84130732E-09-0.44565913E-13 2 0.73227193E+04-0.90830215E+01 0.14449199E+01 0.20999112E-01 0.77036222E-05 3-0.18476253E-07 0.71282962E-11 0.94223724E+04 0.20116317E+02 4C3H6 120186C 3H 6 G 0300.00 5000.00 1000.00 1 0.06732257E+02 0.01490834E+00-0.04949899E-04 0.07212022E-08-0.03766204E-12 2-0.09235703E+04-0.01331335E+03 0.01493307E+02 0.02092518E+00 0.04486794E-04 3-0.01668912E-06 0.07158146E-10 0.01074826E+05 0.01614534E+03 4CH2CHCO USC/07C 3H 3O 1 0G 300.000 5000.000 1 0.73338666E+01 0.11401899E-01-0.45696443E-05 0.79430967E-09-0.44163078E-13 2 0.83094941E+04-0.11019943E+02 0.23135836E+01 0.28253129E-01-0.25737754E-04 3 0.12222654E-07-0.21353429E-11 0.95213496E+04 0.14105129E+02 4CH3CHOCH2 T 6/92C 3H 6O 1 0G 298.150 3000.0 1000.0 1 0.86900558E 01 0.16020987E-01-0.53971753E-05 0.79941542E-09-0.42656366E-13 2-0.15420691E 05-0.22485016E 02 0.48733836E 00 0.28519690E-01 0.30096162E-05 3-0.22652642E-07 0.10706728E-10-0.12556434E 05 0.22605270E 02-0.11156446E 05 4CH3CH2CHO USC/07C 3H 6O 1 0G 300.000 5000.000 1 0.62637410E+01 0.19976260E-01-0.76195147E-05 0.11687118E-08-0.41959993E-13 2-0.25885953E+05-0.57786498E+01 0.27255676E+01 0.23236005E-01 0.29740656E-05 3-0.16613415E-07 0.74250103E-11-0.24556711E+05 0.14166277E+02 4CH3COCH3 T 5/92C 3H 6O 1 0G 200.000 6000.000 1000.0 1 0.72975991E+01 0.17566207E-01-0.63170456E-05 0.10203086E-08-0.61094016E-13 2-0.29817680E+05-0.12756981E+02 0.55557943E+01-0.28365428E-02 0.70568945E-04 3-0.87810488E-07 0.34028266E-10-0.28113337E+05 0.23226600E+01-0.26116945E+05 4C2H3CHO USC/07C 3H 4O 1 0G 300.000 5000.000 1 0.58111868E+01 0.17114256E-01-0.74834161E-05 0.14252249E-08-0.91746841E-13 2-0.10784054E+05-0.48588004E+01 0.12713498E+01 0.26231054E-01-0.92912305E-05 3-0.47837272E-08 0.33480543E-11-0.93357344E+04 0.19498077E+02 4aC3H5 PD5/98C 3H 5 0 0G 300.000 3000.000 1 0.65007877E+01 0.14324731E-01-0.56781632E-05 0.11080801E-08-0.90363887E-13 2 0.17482449E+05-0.11243050E+02 0.13631835E+01 0.19813821E-01 0.12497060E-04 3-0.33355555E-07 0.15846571E-10 0.19245629E+05 0.17173214E+02 4CH3CCH2 PD5/98C 3H 5 0 0G 300.000 3000.000 1 0.54255528E+01 0.15511072E-01-0.56678350E-05 0.79224388E-09-0.16878034E-13 2 0.27843027E+05-0.33527184E+01 0.17329209E+01 0.22394620E-01-0.51490611E-05 3-0.67596466E-08 0.38253211E-11 0.29040498E+05 0.16568878E+02 4CH3CHCH PD5/98C 3H 5 0 0G 300.000 3000.000 1 0.53725281E+01 0.15780509E-01-0.59922850E-05 0.93089664E-09-0.36550966E-13 2 0.29614760E+05-0.34186478E+01 0.91372931E+00 0.26432343E-01-0.11758950E-04 3-0.23035678E-08 0.27715488E-11 0.30916867E+05 0.19989269E+02 4C4H P 1/93C 4H 1 0 0G 300.000 3000.000 1 0.77697593E+01 0.49829976E-02-0.17628546E-05 0.28144284E-09-0.16689869E-13 2 0.94345900E+05-0.14165274E+02 0.13186295E+01 0.38582956E-01-0.71385623E-04 3 0.65356359E-07-0.22617666E-10 0.95456106E+05 0.15567583E+02 4C4H2 D11/99C 4H 2 0 0G 300.000 3000.000 1 0.91576328E+01 0.55430518E-02-0.13591604E-05 0.18780075E-10 0.23189536E-13 2 0.52588039E+05-0.23711460E+02 0.10543978E+01 0.41626960E-01-0.65871784E-04 3

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0.33216978E-07-0.47673063E-11 0.35566242E+05 0.46378815E+02 4C6H5CH3 L 6/87C 7H 8 0 0G 200.000 6000.000 1 0.12940034E+02 0.26691287E-01-0.96838505E-05 0.15738629E-08-0.94663601E-13 2-0.69764908E+03-0.46728785E+02 0.16152663E+01 0.21099438E-01 0.85366018E-04 3-0.13261066E-06 0.55956604E-10 0.40756300E+04 0.20282210E+02 0.60135835E+04 4C6H5CH2 T08/90C 7H 7 0 0G 200.000 6000.000 1 0.14043980E+02 0.23493873E-01-0.85375367E-05 0.13890841E-08-0.83614420E-13 2 0.18564203E+05-0.51665589E+02 0.48111540E+00 0.38512832E-01 0.32861492E-04 3-0.76972721E-07 0.35423068E-10 0.23307027E+05 0.23548820E+02 0.25317186E+05 4C6H5C2H3 T12/94C 8H 8 0 0G 298.150 5000.000 1 0.16139277E+02 0.24210847E-01-0.72678359E-05 0.11392276E-08-0.72984881E-13 2 0.10249251E+05-0.61169437E+02-0.10717708E+02 0.12666725E+00-0.17762493E-03 3 0.14344049E-06-0.47616577E-10 0.16597133E+05 0.71526331E+02 0.17723291E+05 4C6H5CH2OH L 7/87C 7H 8O 1 0G 200.000 6000.000 1000.00 1 0.15281154E+02 0.27208501E-01-0.98584660E-05 0.16012183E-08-0.96278057E-13 2-0.19700471E+05-0.59418673E+02 0.20642021E+01 0.22775140E-01 0.95972053E-04 3-0.15085110E-06 0.64175832E-10-0.14285021E+05 0.18148312E+02-0.12077200E+05 4C6H5CH2O T10/06C 7H 7O 1 0G 200.000 6000.000 1000. 1 1.53622870E+01 2.44734564E-02-8.88520657E-06 1.44086796E-09-8.64632894E-14 2 7.83668460E+03-5.60472783E+01 1.39523472E+00 3.46572164E-02 5.32061504E-05 3-1.03005070E-07 4.60514101E-11 1.28986478E+04 2.24851068E+01 1.51432991E+04 4C6H5CHO L 3/86C 7H 6O 1 0G 298.150 5000.000 1000.00 1 0.13650737E+02 0.25680419E-01-0.10466729E-04 0.19413430E-08-0.13483792E-12 2-0.11019744E+05-0.47965796E+02-0.31627334E+01 0.66369245E-01-0.34816353E-04 3-0.62999377E-08 0.85807101E-11-0.61169349E+04 0.40231735E+02-0.44259974E+04 4C6H5CO EST/BUR P 1/93C 7H 5O 1 0G 300.000 2500.000 1 0.13374409E+02 0.23999289E-01-0.10465724E-04 0.21669131E-08-0.18007045E-12 2 0.69147837E+04-0.44659218E+02-0.20251155E+01 0.61512541E-01-0.31603653E-04 3-0.69724599E-08 0.79835149E-11 0.11255803E+05 0.35778175E+02 4C6H4O2 PUML96C 6H 4O 2 0G 300.000 5000.000 1000.000 1 0.11730840E+02 0.23614995E-01-0.10234576E-04 0.19532174E-08-0.12746022E-12 2-0.21085770E+05-0.36300453E+02-0.95193005E+00 0.57842445E-01-0.38214439E-04 3 0.46312656E-08 0.36296651E-11-0.17611047E+05 0.29239513E+02 4C6H5O T05/02C 6H 5O 1 0G 200.000 6000.000 1000.000 1 1.37221720E+01 1.74688771E-02-6.35504520E-06 1.03492308E-09-6.23410504E-14 2 2.87274751E+02-4.88181680E+01-4.66204455E-01 4.13443975E-02 1.32412991E-05 3-5.72872769E-08 2.89763707E-11 4.77858391E+03 2.76990274E+01 6.49467016E+03 4C6H5OH L 4/84C 6H 6O 1 0G 300.000 5000.000 1 0.14912073E 02 0.18378135E-01-0.61983128E-05 0.91983221E-09-0.49209565E-13 2-0.18375199E 05-0.55924103E 02-0.16956539E 01 0.52271299E-01-0.72024050E-05 3-0.35859603E-07 0.20449073E-10-0.13284121E 05 0.32542160E 02-0.11594207E 05 4C6H5C2H5 A 6/83C 8H 10 0 0G 300. 3000. 1000.00 1 0.3878978E 01 0.5810059E-01 -0.3196380E-04 0.8448993E-08 -0.8694825E-12 2 -0.5024922E 03 0.3837099E 01 -0.7266845E 01 0.1003089E 00 -0.9651715E-04 3 0.5565908E-07 -0.1453370E-10 0.1987290E 04 0.5857746E 02 0.3529492E+04 4HOC6H4CH3 AVG CRESOL6/87C 7H 8O 1 0G 200.000 6000.000 1000.00 1 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2-0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3-0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4OC6H4CH3 EST/BUR P 1/93C 7H 7O 1 0G 300.000 2500.000 1 0.22609371E+02 0.75646150E-02 0.65960894E-05-0.47150865E-08 0.80409063E-12 2-0.82025244E+04-0.97292511E+02-0.28855777E+00 0.48003536E-01 0.18032993E-04 3-0.61741488E-07 0.28852587E-10-0.68945581E+03 0.26720068E+02 4bi-C6H5CH2 A 6/83C 14H 14 0 0G 300. 3000. 1000.00 1 0.7292035E 01 0.9250200E-01 -0.5168641E-04 0.1362709E-07 -0.1381148E-11 2 0.1031673E 05 -0.1132738E 02 -0.1388958E 02 0.1720984E 00 -0.1700660E-03 3 0.9601888E-07 -0.2373253E-10 0.1503234E 05 0.9270736E 02 0.1721641E+05 4C10H8 H6W/94C 10H 8 0 0G 300.000 3000.000 1 0.36468643E+02-0.15419513E-01 0.30160038E-04-0.13700120E-07 0.19582730E-11 2 0.35091445E+04-0.17329489E+03-0.94505043E+01 0.11137849E+00-0.10345667E-03 3 0.52800392E-07-0.11804439E-10 0.16695594E+05 0.65187668E+02 4C6H4CH3 P 1/93C 7H 7 0 0G 300.000 2500.000 1 0.11615498E+02 0.27431838E-01-0.10899345E-04 0.18641830E-08-0.10191607E-12 2 0.31209334E+05-0.38994637E+02-0.31415942E+01 0.56723077E-01-0.86885111E-05 3-0.34249616E-07 0.19266902E-10 0.35738547E+05 0.39742840E+02 4NC5H12 1/ 2/ 7 THERMC 5H 12 0 0G 300.000 5000.000 1390.000 41 1.57257603E+01 2.61086045E-02-8.90970996E-06 1.38102248E-09-8.00296536E-14 2-2.60519543E+04-6.03365457E+01-7.36766122E-01 6.07200973E-02-3.57592761E-05 3 1.04907042E-08-1.21487315E-12-1.98934934E+04 2.95358287E+01 4PXC5H11 1/ 2/ 7 THERMC 5H 11 0 0G 300.000 5000.000 1390.000 41 1.52977446E+01 2.39735310E-02-8.18392948E-06 1.26883076E-09-7.35409055E-14 2

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-9.80712307E+02-5.44829293E+01 5.24384081E-02 5.60796958E-02-3.31545803E-05 3 9.77533781E-09-1.14009660E-12 4.71611460E+03 2.87238666E+01 4SXC5H11 P12/09C 5H 11 0 0G 298.000 2500.000 1 0.19813540E+02 0.11464560E-01 0.34630548E-05-0.33622076E-08 0.59588695E-12 2-0.37231328E+04-0.76937752E+02 0.67241921E+01 0.22226258E-02 0.11089299E-03 3-0.15508462E-06 0.67219591E-10 0.27830435E+04 0.29252930E+01 4S2XC5H11 1/ 2/ 7 THERMC 5H 11 0 0G 300.000 5000.000 1377.000 41 1.50998007E+01 2.37225333E-02-8.01388900E-06 1.23431039E-09-7.12300125E-14 2-2.33420039E+03-5.29613979E+01 4.98943592E-01 5.09850184E-02-2.40687488E-05 3 3.59465211E-09 3.01383099E-13 3.40702366E+03 2.78600953E+01 4C5H10 1/ 2/ 7 THERGC 5H 10 0 0G 300.000 5000.000 1000.000 31 0.12256285E+02 0.24460349E-01-0.80484033E-05 0.12561479E-08-0.76320474E-13 2-0.86215342E+04-0.38477562E+02-0.50028729E+00 0.53781059E-01-0.29450504E-04 3 0.56197726E-08 0.38702608E-12-0.45748574E+04 0.29451677E+02 4NC6H14 1/ 2/ 7 THERMC 6H 14 0 0G 300.000 5000.000 1390.000 51 1.89634117E+01 3.04480204E-02-1.03794829E-05 1.60775457E-09-9.31269728E-14 2-3.01628739E+04-7.62839355E+01-9.69606184E-01 7.29085608E-02-4.38853919E-05 3 1.32312807E-08-1.58437423E-12-2.27803862E+04 3.23069798E+01 4PXC6H13 1/ 2/ 7 THERMC 6H 13 0 0G 300.000 5000.000 1390.000 51 1.85385470E+01 2.83107962E-02-9.65307246E-06 1.49547585E-09-8.66336064E-14 2-5.09299041E+03-7.04490943E+01-2.04871465E-01 6.83801272E-02-4.14447912E-05 3 1.26155802E-08-1.53120058E-12 1.83280393E+03 3.16075093E+01 4SXC6H13 1/ 2/ 7 THERMC 6H 13 0 0G 300.000 5000.000 1380.000 51 1.83687363E+01 2.80268110E-02-9.47032396E-06 1.45888527E-09-8.42002461E-14 2-6.46093974E+03-6.90934018E+01 2.29560149E-01 6.33327323E-02-3.24135431E-05 3 6.46387687E-09-9.61420427E-14 5.25639156E+02 3.08006138E+01 4S2XC6H13 1/ 2/ 7 THERMC 6H 13 0 0G 300.000 5000.000 1380.000 51 1.83687363E+01 2.80268110E-02-9.47032396E-06 1.45888527E-09-8.42002461E-14 2-6.46093974E+03-6.90934018E+01 2.29560149E-01 6.33327323E-02-3.24135431E-05 3 6.46387687E-09-9.61420427E-14 5.25639156E+02 3.08006138E+01 4C6H12 9/01/7THERGC 6H 12 0 0G 300.000 5000.000 1000.000 41 0.15091719E+02 0.29076910E-01-0.95016030E-05 0.14764964E-08-0.89480832E-13 2-0.12462882E+05-0.51947624E+02-0.55547744E+00 0.64605728E-01-0.34200424E-04 3 0.50421813E-08 0.11477376E-11-0.74860210E+04 0.31462109E+02 4PXC6H11 1/22/ 7 THERGC 6H 11O 0 G 0300.00 5000.00 1000.00 1 1.36624E+01 2.78801E-02 -8.49489E-06 1.24384E-09 -7.17067E-14 2 1.31410E+04 -4.12369E+01 -8.10229E-01 6.88802E-02 -4.93843E-05 3 1.71881E-08 -1.64486E-12 1.70719E+04 3.32599E+01 4NC7H16 1/ 2/ 7 THERMC 7H 16 0 0G 300.000 5000.000 1391.000 61 2.22148969E+01 3.47675750E-02-1.18407129E-05 1.83298478E-09-1.06130266E-13 2-3.42760081E+04-9.23040196E+01-1.26836187E+00 8.54355820E-02-5.25346786E-05 3 1.62945721E-08-2.02394925E-12-2.56586565E+04 3.53732912E+01 4PXC7H15 1/ 2/ 7 THERMC 7H 15 0 0G 300.000 5000.000 1390.000 61 2.17940709E+01 3.26280243E-02-1.11138244E-05 1.72067148E-09-9.96366999E-14 2-9.20938221E+03-8.64954311E+01-4.99570406E-01 8.08826467E-02-5.00532754E-05 3 1.56549308E-08-1.96616227E-12-1.04590223E+03 3.46564011E+01 4SXC7H15 1/ 2/ 7 THERMC 7H 15 0 0G 300.000 5000.000 1382.000 61 2.16368842E+01 3.23324804E-02-1.09273807E-05 1.68357060E-09-9.71774091E-14 2-1.05873616E+04-8.52209653E+01-3.79155767E-02 7.56726570E-02-4.07473634E-05 3 9.32678943E-09-4.92360745E-13-2.35605303E+03 3.37321506E+01 4S2XC7H15 1/ 2/ 7 THERMC 7H 15 0 0G 300.000 5000.000 1382.000 61 2.16368842E+01 3.23324804E-02-1.09273807E-05 1.68357060E-09-9.71774091E-14 2-1.05873616E+04-8.52209653E+01-3.79155767E-02 7.56726570E-02-4.07473634E-05 3 9.32678943E-09-4.92360745E-13-2.35605303E+03 3.37321506E+01 4S3XC7H15 1/ 2/ 7 THERMC 7H 15 0 0G 300.000 5000.000 1382.000 61 2.16368842E+01 3.23324804E-02-1.09273807E-05 1.68357060E-09-9.71774091E-14 2-1.05873616E+04-8.52209653E+01-3.79155767E-02 7.56726570E-02-4.07473634E-05 3 9.32678943E-09-4.92360745E-13-2.35605303E+03 3.37321506E+01 4C7H14 1/ 2/ 7 THERMC 7H 14 0 0G 300.000 5000.000 1392.000 51 2.10898039E+01 3.10607878E-02-1.05644793E-05 1.63405780E-09-9.45598219E-14 2-1.83260065E+04-8.44391108E+01-1.67720549E+00 8.24611601E-02-5.46504108E-05 3 1.87862303E-08-2.65737983E-12-1.02168601E+04 3.85068032E+01 4PXC7H13 1/ 2/ 7 THERMC 7H 13 0 0G 300.000 5000.000 1389.000 51 2.09278134E+01 2.92841022E-02-1.00899640E-05 1.57425554E-09-9.16505991E-14 2-1.41296217E+03-8.50447021E+01-1.66945935E+00 7.93202117E-02-5.20231516E-05 3 1.74804211E-08-2.40912996E-12 6.75927466E+03 3.73759517E+01 4NC8H18 1/ 2/ 7 THERMC 8H 18 0 0G 300.000 5000.000 1391.000 71 2.54710194E+01 3.90887037E-02-1.33038777E-05 2.05867527E-09-1.19167174E-13 2-3.83962755E+04-1.08361094E+02-1.54218406E+00 9.78112063E-02-6.09318358E-05 3 1.92005591E-08-2.42996250E-12-2.85395641E+04 3.83327978E+01 4PXC8H17 1/ 2/ 7 THERMC 8H 17 0 0G 300.000 5000.000 1390.000 71

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2.50510356E+01 3.69480162E-02-1.25765264E-05 1.94628409E-09-1.12668898E-13 2-1.33300535E+04-1.02557384E+02-7.72759438E-01 9.32549705E-02-5.84447245E-05 3 1.85570214E-08-2.37127483E-12-3.92689511E+03 3.76130631E+01 4SXC8H17 1/ 2/ 7 THERMC 8H 17 0 0G 300.000 5000.000 1383.000 71 2.49043504E+01 3.66393792E-02-1.23849888E-05 1.90835394E-09-1.10160725E-13 2-1.47135299E+04-1.01344740E+02-3.04233324E-01 8.80077253E-02-4.90742611E-05 3 1.21857563E-08-8.87773198E-13-5.23792835E+03 3.66582632E+01 4S2XC8H17 1/ 2/ 7 THERMC 8H 17 0 0G 300.000 5000.000 1383.000 71 2.49043504E+01 3.66393792E-02-1.23849888E-05 1.90835394E-09-1.10160725E-13 2-1.47135299E+04-1.01344740E+02-3.04233324E-01 8.80077253E-02-4.90742611E-05 3 1.21857563E-08-8.87773198E-13-5.23792835E+03 3.66582632E+01 4S3XC8H17 1/ 2/ 7 THERMC 8H 17 0 0G 300.000 5000.000 1383.000 71 2.49043504E+01 3.66393792E-02-1.23849888E-05 1.90835394E-09-1.10160725E-13 2-1.47135299E+04-1.01344740E+02-3.04233324E-01 8.80077253E-02-4.90742611E-05 3 1.21857563E-08-8.87773198E-13-5.23792835E+03 3.66582632E+01 4C8H16 1/ 2/ 7 THERMC 8H 16 0 0G 300.000 5000.000 1392.000 61 2.43540125E+01 3.53666462E-02-1.20208388E-05 1.85855053E-09-1.07522262E-13 2-2.24485674E+04-1.00537716E+02-1.89226915E+00 9.46066357E-02-6.27385521E-05 3 2.15158309E-08-3.02718683E-12-1.31074559E+04 4.11878981E+01 4PXC8H15 1/ 2/ 7 THERMC 8H 15 0 0G 300.000 5000.000 1390.000 61 2.41485380E+01 3.36466429E-02-1.15692934E-05 1.80261649E-09-1.04847473E-13 2-5.51631151E+03-1.00894875E+02-1.90098561E+00 9.15067740E-02-6.01588113E-05 3 2.02337556E-08-2.78235289E-12 3.87213558E+03 4.01405031E+01 4NC9H20 1/ 2/ 7 THERMC 9H 20 0 0G 300.000 5000.000 1391.000 81 2.87289600E+01 4.34074576E-02-1.47660985E-05 2.28420987E-09-1.32194796E-13 2-4.25174479E+04-1.24428751E+02-1.81390458E+00 1.10176644E-01-6.93124463E-05 3 2.20957601E-08-2.83355715E-12-3.14207716E+04 4.12827220E+01 4PXC9H19 1/ 2/ 7 THERMC 9H 19 0 0G 300.000 5000.000 1390.000 81 2.83097514E+01 4.12657344E-02-1.40383289E-05 2.17174871E-09-1.25692307E-13 2-1.74516030E+04-1.16837897E+02-1.04387292E+00 1.05617283E-01-6.68199971E-05 3 2.14486166E-08-2.77404275E-12-6.80818512E+03 4.23518992E+01 4SXC9H19 1/ 2/ 7 THERMC 9H 19 0 0G 300.000 5000.000 1386.000 81 2.80393256E+01 4.11440297E-02-1.39260043E-05 2.14745952E-09-1.24022172E-13 2-1.87727855E+04-1.16696832E+02-5.76046059E-01 1.00511821E-01-5.77755119E-05 3 1.53276702E-08-1.35056750E-12-8.12289806E+03 3.95795606E+01 4S2XC9H19 1/ 2/ 7 THERMC 9H 19 0 0G 300.000 5000.000 1386.000 81 2.80393256E+01 4.11440297E-02-1.39260043E-05 2.14745952E-09-1.24022172E-13 2-1.87727855E+04-1.16696832E+02-5.76046059E-01 1.00511821E-01-5.77755119E-05 3 1.53276702E-08-1.35056750E-12-8.12289806E+03 3.95795606E+01 4S3XC9H19 1/ 2/ 7 THERMC 9H 19 0 0G 300.000 5000.000 1386.000 81 2.80393256E+01 4.11440297E-02-1.39260043E-05 2.14745952E-09-1.24022172E-13 2-1.87727855E+04-1.16696832E+02-5.76046059E-01 1.00511821E-01-5.77755119E-05 3 1.53276702E-08-1.35056750E-12-8.12289806E+03 3.95795606E+01 4S4XC9H19 1/ 2/ 7 THERMC 9H 19 0 0G 300.000 5000.000 1386.000 81 2.80393256E+01 4.11440297E-02-1.39260043E-05 2.14745952E-09-1.24022172E-13 2-1.87727855E+04-1.16696832E+02-5.76046059E-01 1.00511821E-01-5.77755119E-05 3 1.53276702E-08-1.35056750E-12-8.12289806E+03 3.95795606E+01 4C9H18 1/ 2/ 7 THERMC 9H 18 0 0G 300.000 5000.000 1392.000 71 2.76142176E+01 3.96825287E-02-1.34819446E-05 2.08390452E-09-1.20539294E-13 2-2.65709061E+04-1.16618623E+02-2.16108263E+00 1.06958297E-01-7.10973244E-05 3 2.43971077E-08-3.42771547E-12-1.59890847E+04 4.41245128E+01 4PXC9H17 1/ 3/ 7 THERMC 9H 17 0 0G 300.000 5000.000 1390.000 71 2.73846125E+01 3.79931250E-02-1.30425564E-05 2.02998652E-09-1.17985203E-13 2-9.62653063E+03-1.17685762E+02-2.20061475E+00 1.03997426E-01-6.87316813E-05 3 2.32482420E-08-3.21153346E-12 9.95158605E+02 4.23691203E+01 4NC10H22 1/ 2/ 7 THERMC 10H 22 0 0G 300.000 5000.000 1391.000 91 3.19882239E+01 4.77244922E-02-1.62276391E-05 2.50963259E-09-1.45215772E-13 2-4.66392840E+04-1.40504121E+02-2.08416969E+00 1.22535012E-01-7.76815739E-05 3 2.49834877E-08-3.23548038E-12-3.43021863E+04 4.42260140E+01 4PXC10H21 1/ 2/ 7 THERMC 10H 21 0 0G 300.000 5000.000 1390.000 91 3.15697160E+01 4.55818403E-02-1.54994965E-05 2.39710933E-09-1.38709559E-13 2-2.15737832E+04-1.34708986E+02-1.31358348E+00 1.17972813E-01-7.51843079E-05 3 2.43331106E-08-3.17522852E-12-9.68967550E+03 4.35010452E+01 4SXC10H21 1/ 2/ 7 THERMC 10H 21 0 0G 300.000 5000.000 1385.000 91 3.14447580E+01 4.52778532E-02-1.53145696E-05 2.36072411E-09-1.36311835E-13 2-2.29702700E+04-1.33634423E+02-9.30536886E-01 1.13137924E-01-6.64034118E-05 3 1.83220872E-08-1.77128003E-12-1.09890165E+04 4.29335080E+01 4S2XC10H21 1/ 2/ 7 THERMC 10H 21 0 0G 300.000 5000.000 1385.000 91 3.14447580E+01 4.52778532E-02-1.53145696E-05 2.36072411E-09-1.36311835E-13 2-2.29702700E+04-1.33634423E+02-9.30536886E-01 1.13137924E-01-6.64034118E-05 3 1.83220872E-08-1.77128003E-12-1.09890165E+04 4.29335080E+01 4

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S3XC10H21 1/ 2/ 7 THERMC 10H 21 0 0G 300.000 5000.000 1385.000 91 3.14447580E+01 4.52778532E-02-1.53145696E-05 2.36072411E-09-1.36311835E-13 2-2.29702700E+04-1.33634423E+02-9.30536886E-01 1.13137924E-01-6.64034118E-05 3 1.83220872E-08-1.77128003E-12-1.09890165E+04 4.29335080E+01 4S4XC10H21 1/ 2/ 7 THERMC 10H 21 0 0G 300.000 5000.000 1385.000 91 3.14447580E+01 4.52778532E-02-1.53145696E-05 2.36072411E-09-1.36311835E-13 2-2.29702700E+04-1.33634423E+02-9.30536886E-01 1.13137924E-01-6.64034118E-05 3 1.83220872E-08-1.77128003E-12-1.09890165E+04 4.29335080E+01 4C10H20 1/22/ 7 THERMC 10H 20 0 0G 300.000 5000.000 1392.000 81 3.08753903E+01 4.39971526E-02-1.49425530E-05 2.30917678E-09-1.33551477E-13 2-3.06937307E+04-1.32705172E+02-2.42901688E+00 1.19305598E-01-7.94489025E-05 3 2.72736596E-08-3.82718373E-12-1.88708365E+04 4.70571383E+01 4PXC10H19 1/22/ 7 THERMC 10H 19 0 0G 300.000 5000.000 1390.000 81 3.06442992E+01 4.23089356E-02-1.45032261E-05 2.25520722E-09-1.30991162E-13 2-1.37453412E+04-1.32907157E+02-2.49340025E+00 1.16496175E-01-7.73332421E-05 3 2.62845301E-08-3.64630937E-12-1.88400568E+03 4.62584816E+01 4NC11H24 1/22/ 7 THERMC 11H 24 0 0G 300.000 5000.000 1391.000 11 3.52484813E+01 5.20402416E-02-1.76886732E-05 2.73497226E-09-1.58231832E-13 2-5.07616214E+04-1.56585288E+02-2.35338447E+00 1.34888270E-01-8.60424000E-05 3 2.78658195E-08-3.63619953E-12-3.71837502E+04 4.71645217E+01 4PXC11H23 1/22/ 7 THERMC 11H 23 0 0G 300.000 5000.000 1391.000 11 3.48306023E+01 4.98967610E-02-1.69601993E-05 2.62239406E-09-1.51722334E-13 2-2.56964317E+04-1.50793815E+02-1.58230042E+00 1.30323530E-01-8.35408417E-05 3 2.72125730E-08-3.57529580E-12-1.25713075E+04 4.64373071E+01 4SXC11H23 1/22/ 7 THERMC 11H 23 0 0G 300.000 5000.000 1385.000 11 3.47027943E+01 4.95633551E-02-1.67588574E-05 2.58285265E-09-1.49118584E-13 2-2.70891758E+04-1.49690851E+02-1.10250355E+00 1.25021794E-01-7.40802024E-05 3 2.07818900E-08-2.07855904E-12-1.38839647E+04 4.54310281E+01 4S2XC11H23 1/22/ 7 THERMC 11H 23 0 0G 300.000 5000.000 1385.000 11 3.47027943E+01 4.95633551E-02-1.67588574E-05 2.58285265E-09-1.49118584E-13 2-2.70891758E+04-1.49690851E+02-1.10250355E+00 1.25021794E-01-7.40802024E-05 3 2.07818900E-08-2.07855904E-12-1.38839647E+04 4.54310281E+01 4S3XC11H23 1/22/ 7 THERMC 11H 23 0 0G 300.000 5000.000 1385.000 11 3.47027943E+01 4.95633551E-02-1.67588574E-05 2.58285265E-09-1.49118584E-13 2-2.70891758E+04-1.49690851E+02-1.10250355E+00 1.25021794E-01-7.40802024E-05 3 2.07818900E-08-2.07855904E-12-1.38839647E+04 4.54310281E+01 4S4XC11H23 1/22/ 7 THERMC 11H 23 0 0G 300.000 5000.000 1385.000 11 3.47027943E+01 4.95633551E-02-1.67588574E-05 2.58285265E-09-1.49118584E-13 2-2.70891758E+04-1.49690851E+02-1.10250355E+00 1.25021794E-01-7.40802024E-05 3 2.07818900E-08-2.07855904E-12-1.38839647E+04 4.54310281E+01 4S5XC11H23 1/22/ 7 THERMC 11H 23 0 0G 300.000 5000.000 1385.000 11 3.47027943E+01 4.95633551E-02-1.67588574E-05 2.58285265E-09-1.49118584E-13 2-2.70891758E+04-1.49690851E+02-1.10250355E+00 1.25021794E-01-7.40802024E-05 3 2.07818900E-08-2.07855904E-12-1.38839647E+04 4.54310281E+01 4C11H22 1/ 2/ 7 THERMC 11H 22 0 0G 300.000 5000.000 1392.000 91 3.41376800E+01 4.83102359E-02-1.64025319E-05 2.53434308E-09-1.46557255E-13 2-3.48170932E+04-1.48798197E+02-2.69653994E+00 1.31650370E-01-8.77957172E-05 3 3.01467965E-08-4.22584486E-12-2.17526343E+04 4.99879917E+01 4PXC11H21 1/ 2/ 7 THERMC 11H 21 0 0G 300.000 5000.000 1390.000 91 3.38968067E+01 4.66347047E-02-1.59682128E-05 2.48119562E-09-1.44045675E-13 2-1.78637749E+04-1.48943146E+02-2.77277326E+00 1.28897937E-01-8.57717335E-05 3 2.92169310E-08-4.05817299E-12-4.76410432E+03 4.92434369E+01 4NC12H26 1/ 2/ 7 THERMC 12H 26 0 0G 300.000 5000.000 1391.000 11 3.85095037E+01 5.63550048E-02-1.91493200E-05 2.96024862E-09-1.71244150E-13 2-5.48843465E+04-1.72670922E+02-2.62181594E+00 1.47237711E-01-9.43970271E-05 3 3.07441268E-08-4.03602230E-12-4.00654253E+04 5.00994626E+01 4PXC12H25 1/ 2/ 7 THERMC 12H 25 0 0G 300.000 5000.000 1390.000 11 3.80921885E+01 5.42107848E-02-1.84205517E-05 2.84762173E-09-1.64731748E-13 2-2.98194375E+04-1.66882734E+02-1.85028741E+00 1.42670708E-01-9.18916555E-05 3 3.00883392E-08-3.97454300E-12-1.54530435E+04 4.93702421E+01 4SXC12H25 1/ 2/ 7 THERMC 12H 25 0 0G 300.000 5000.000 1385.000 11 3.79688268E+01 5.38719464E-02-1.82171263E-05 2.80774503E-09-1.62108420E-13 2-3.12144988E+04-1.65805933E+02-1.36787089E+00 1.37355348E-01-8.24076158E-05 3 2.36421562E-08-2.47435932E-12-1.67660539E+04 4.83521895E+01 4S2XC12H25 1/ 2/ 7 THERMC 12H 25 0 0G 300.000 5000.000 1385.000 11 3.79688268E+01 5.38719464E-02-1.82171263E-05 2.80774503E-09-1.62108420E-13 2-3.12144988E+04-1.65805933E+02-1.36787089E+00 1.37355348E-01-8.24076158E-05 3 2.36421562E-08-2.47435932E-12-1.67660539E+04 4.83521895E+01 4S3XC12H25 1/ 2/ 7 THERMC 12H 25 0 0G 300.000 5000.000 1385.000 11 3.79688268E+01 5.38719464E-02-1.82171263E-05 2.80774503E-09-1.62108420E-13 2-3.12144988E+04-1.65805933E+02-1.36787089E+00 1.37355348E-01-8.24076158E-05 3

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2.36421562E-08-2.47435932E-12-1.67660539E+04 4.83521895E+01 4S4XC12H25 1/ 2/ 7 THERMC 12H 25 0 0G 300.000 5000.000 1385.000 11 3.79688268E+01 5.38719464E-02-1.82171263E-05 2.80774503E-09-1.62108420E-13 2-3.12144988E+04-1.65805933E+02-1.36787089E+00 1.37355348E-01-8.24076158E-05 3 2.36421562E-08-2.47435932E-12-1.67660539E+04 4.83521895E+01 4S5XC12H25 1/ 2/ 7 THERMC 12H 25 0 0G 300.000 5000.000 1385.000 11 3.79688268E+01 5.38719464E-02-1.82171263E-05 2.80774503E-09-1.62108420E-13 2-3.12144988E+04-1.65805933E+02-1.36787089E+00 1.37355348E-01-8.24076158E-05 3 2.36421562E-08-2.47435932E-12-1.67660539E+04 4.83521895E+01 4C12H24 1/22/ 7 THERMC 12H 24 0 0G 300.000 5000.000 1391.000 11 3.74002111E+01 5.26230753E-02-1.78624319E-05 2.75949863E-09-1.59562499E-13 2-3.89405962E+04-1.64892663E+02-2.96342681E+00 1.43992360E-01-9.61384015E-05 3 3.30174473E-08-4.62398190E-12-2.46345299E+04 5.29158870E+01 4PXC12H23 1/22/ 7 THERMC 12H 23 0 0G 300.000 5000.000 1391.000 11 3.71516071E+01 5.09574750E-02-1.74320046E-05 2.70698624E-09-1.57088382E-13 2-2.19833461E+04-1.64992468E+02-3.04897817E+00 1.41284540E-01-9.41858477E-05 3 3.21335288E-08-4.46649750E-12-7.64465960E+03 5.22139103E+01 4PC2H5O2 1/24/ 7 THERMC 2H 5O 2 0G 300.000 5000.000 1382.000 21 9.48931216E+00 1.24402783E-02-4.31809356E-06 6.76915985E-10-3.95348408E-14 2-7.52261739E+03-2.17786688E+01 2.30095124E+00 2.75312844E-02-1.68081734E-05 3 5.69376219E-09-8.76790905E-13-4.74134679E+03 1.76237375E+01 4CH2CH2OOH 1/24/ 7 THERMC 2H 5O 2 0G 300.000 5000.000 1382.000 31 1.15505529E+01 1.04299962E-02-3.66358169E-06 5.78998600E-10-3.40113553E-14 2-7.80691513E+02-3.17628437E+01 2.04987307E+00 3.20347201E-02-2.27815550E-05 3 8.49241660E-09-1.33090473E-12 2.62922119E+03 1.95586851E+01 4OOC2H4OOH 1/24/ 7 THERMC 2H 5O 4 0G 300.000 5000.000 1380.000 41 1.54580704E+01 1.19277842E-02-4.21396998E-06 6.68549393E-10-3.93768340E-14 2-1.96569195E+04-4.69248307E+01 3.40736063E+00 4.09221341E-02-3.20927884E-05 3 1.34150840E-08-2.34667668E-12-1.54603745E+04 1.76595898E+01 4PX22OOH 1/24/ 7 THERMC 2H 5O 4 0G 300.000 5000.000 1378.000 51 1.67992281E+01 1.04805951E-02-3.74283905E-06 5.98116130E-10-3.54072328E-14 2-1.40531787E+04-5.24230006E+01 3.20263505E+00 4.28067975E-02-3.37303553E-05 3 1.35610096E-08-2.23338556E-12-9.35423134E+03 2.04591974E+01 4C2H4O3 1/24/ 7 THERMC 2H 4O 3 0G 300.000 5000.000 1392.000 31 1.32937132E+01 9.01153234E-03-3.18927469E-06 5.06625091E-10-2.98677537E-14 2-3.40338147E+04-3.99732856E+01-2.06900994E+00 5.25847638E-02-5.18552940E-05 3 2.54086373E-08-4.86654489E-12-2.94278951E+04 3.98760686E+01 4C2H3O2 1/24/ 7 THERMC 2H 3O 2 0G 300.000 5000.000 1388.000 11 8.19923244E+00 8.90299466E-03-3.10715408E-06 4.88920007E-10-2.86317312E-14 2-1.39601291E+04-1.48830229E+01-1.94624296E-01 3.03512584E-02-2.51547825E-05 3 1.11865557E-08-2.05106603E-12-1.11603465E+04 2.96606902E+01 4PC3H7O2 1/24/ 7 THERMC 3H 7O 2 0G 300.000 5000.000 1384.000 31 1.26357393E+01 1.69827075E-02-5.88449466E-06 9.21409117E-10-5.37718183E-14 2-1.16176813E+04-3.72565529E+01 2.13045105E+00 3.94902478E-02-2.47276910E-05 3 8.43817447E-09-1.27443437E-12-7.63844515E+03 2.00989657E+01 4C3H6OOH 1/24/ 7 THERMC 3H 7O 2 0G 300.000 5000.000 1369.000 41 1.45698875E+01 1.45471186E-02-4.97634313E-06 7.73606581E-10-4.49528816E-14 2-6.23146757E+03-4.60581941E+01 2.24247295E+00 3.92932185E-02-2.21205540E-05 3 5.25219959E-09-3.03945067E-13-1.56553748E+03 2.15536099E+01 4SOO3OOH 1/24/ 7 THERMC 3H 7O 4 0G 300.000 5000.000 1386.000 51 1.91746808E+01 1.59836134E-02-5.61163915E-06 8.86584005E-10-5.20674192E-14 2-2.60898463E+04-6.65194463E+01 2.65369491E+00 5.73946173E-02-4.70605755E-05 3 2.04360185E-08-3.65661909E-12-2.05292590E+04 2.13875379E+01 4PX23OOH 1/24/ 7 THERMC 3H 7O 4 0G 300.000 5000.000 1383.000 61 2.05603679E+01 1.45470162E-02-5.15526020E-06 8.19639773E-10-4.83499291E-14 2-2.05279108E+04-7.23203440E+01 3.16202783E+00 5.58668519E-02-4.32748674E-05 3 1.71231784E-08-2.77162256E-12-1.45254858E+04 2.09298268E+01 4OC3OOH 1/24/ 7 THERMC 3H 6O 3 0G 300.000 5000.000 1388.000 41 1.70756225E+01 1.31013491E-02-4.61949408E-06 7.31991329E-10-4.30788679E-14 2-4.14341300E+04-6.00660684E+01 1.10507238E+00 5.27396706E-02-4.31805774E-05 3 1.81618292E-08-3.10535568E-12-3.60960199E+04 2.49229905E+01 4C3H5O2 1/24/ 7 THERMC 3H 5O 2 0G 300.000 5000.000 1395.000 21 1.27827539E+01 1.21529347E-02-4.21228103E-06 6.59844007E-10-3.85228684E-14 2-2.15946846E+04-3.94512036E+01 5.06096897E-01 4.26121702E-02-3.37628379E-05 3 1.39422914E-08-2.35317319E-12-1.74952136E+04 2.58742916E+01 4PC4H9O2 7/21/ 7 THERMC 4H 9O 2 0G 300.000 5000.000 1385.000 41 1.57885198E+01 2.15113203E-02-7.44430353E-06 1.16468602E-09-6.79304977E-14 2-1.57130491E+04-5.27655101E+01 1.96571170E+00 5.14318324E-02-3.26177841E-05 3 1.11567625E-08-1.66463146E-12-1.05367011E+04 2.25454581E+01 4P4OOHX2 7/21/ 7 THERMC 4H 9O 2 0G 300.000 5000.000 1378.000 51 1.75660043E+01 1.92995354E-02-6.62807784E-06 1.03236762E-09-6.00471622E-14 2

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-1.02570294E+04-6.06710767E+01 1.99364612E+00 5.16680683E-02-3.07831330E-05 3 8.52209906E-09-8.26023222E-13-4.45218241E+03 2.43797452E+01 4SOO4OOH 7/21/ 7 THERMC 4H 9O 4 0G 300.000 5000.000 1386.000 61 2.23375875E+01 2.05289862E-02-7.18257603E-06 1.13213314E-09-6.63793653E-14 2-3.01526876E+04-8.20048369E+01 2.89457505E+00 6.84091648E-02-5.42459976E-05 3 2.29905385E-08-4.05214453E-12-2.35131454E+04 2.17695099E+01 4PX24OOH 7/21/ 7 THERMC 4H 9O 4 0G 300.000 5000.000 1384.000 71 2.36907774E+01 1.91226272E-02-6.73730913E-06 1.06700255E-09-6.27709453E-14 2-2.46195340E+04-8.77139674E+01 3.02159850E+00 6.76990412E-02-5.10265711E-05 3 1.97840777E-08-3.15505435E-12-1.74272393E+04 2.32647720E+01 4OC4OOH 7/21/ 7 THERMC 4H 8O 3 0G 300.000 5000.000 1388.000 51 2.02458485E+01 1.76440360E-02-6.19054598E-06 9.77688024E-10-5.74053258E-14 2-4.55474174E+04-7.57027174E+01 8.05387149E-01 6.52375119E-02-5.18373651E-05 3 2.13454896E-08-3.59860255E-12-3.89728623E+04 2.80026741E+01 4C4H7O2 7/21/ 7 THERMC 4H 7O 2 0G 300.000 5000.000 1394.000 31 1.59446603E+01 1.66618871E-02-5.76277391E-06 9.01410802E-10-5.25718677E-14 2-2.56924242E+04-5.50091509E+01 3.17744215E-01 5.46400822E-02-4.17564571E-05 3 1.67073275E-08-2.75020492E-12-2.03894402E+04 2.84337893E+01 4PC5H11O2 7/22/ 7 THERMC 5H 11O 2 0G 300.000 5000.000 1387.000 51 1.89824681E+01 2.60214213E-02-9.00135472E-06 1.40790906E-09-8.21012334E-14 2-1.98249259E+04-6.85173928E+01 1.41983707E+00 6.52267797E-02-4.33517452E-05 3 1.56669657E-08-2.45437421E-12-1.33819243E+04 2.67222874E+01 4P5OOHX2 7/22/ 7 THERMC 5H 11O 2 0G 300.000 5000.000 1380.000 61 2.08416568E+01 2.36351604E-02-8.10335374E-06 1.26070679E-09-7.32695103E-14 2-1.43977675E+04-7.68684713E+01 1.72033478E+00 6.40156524E-02-3.91021679E-05 3 1.13900588E-08-1.22859688E-12-7.33261274E+03 2.73415581E+01 4SOO5OOH 7/22/ 7 THERMC 5H 11O 4 0G 300.000 5000.000 1387.000 71 2.55592601E+01 2.50247849E-02-8.73680730E-06 1.37514179E-09-8.05469362E-14 2-3.42869979E+04-9.79406604E+01 2.52410060E+00 8.12115701E-02-6.32391949E-05 3 2.63186824E-08-4.56646696E-12-2.63797224E+04 2.51754337E+01 4PX25OOH 7/22/ 7 THERMC 5H 11O 4 0G 300.000 5000.000 1386.000 81 2.68348828E+01 2.36685990E-02-8.30519400E-06 1.31174779E-09-7.70232202E-14 2-2.87121458E+04-1.03175816E+02 2.85622158E+00 7.96549256E-02-5.89528565E-05 3 2.25355531E-08-3.55442817E-12-2.03256817E+04 2.57119698E+01 4OC5OOH 7/22/ 7 THERMC 5H 10O 3 0G 300.000 5000.000 1389.000 61 2.34427049E+01 2.21540692E-02-7.74817880E-06 1.22107095E-09-7.15883644E-14 2-4.96683256E+04-9.14852543E+01 5.64845658E-01 7.74889690E-02-6.00818427E-05 3 2.42432817E-08-4.02329880E-12-4.18594976E+04 3.08029042E+01 4C5H9O2 7/22/ 7 THERMC 5H 9O 2 0G 300.000 5000.000 1394.000 41 1.91083079E+01 2.11672546E-02-7.31157960E-06 1.14266852E-09-6.66010584E-14 2-2.97898371E+04-7.05745277E+01 1.46352927E-01 6.66042570E-02-4.96612966E-05 3 1.94183992E-08-3.13536799E-12-2.32865742E+04 3.09121584E+01 4PC6H13O2 7/23/ 7 THERMC 6H 13O 2 0G 300.000 5000.000 1387.000 61 2.21334608E+01 3.05481753E-02-1.05598344E-05 1.65091157E-09-9.62413767E-14 2-2.39223175E+04-8.40214284E+01 1.25016716E+00 7.71245157E-02-5.11312712E-05 3 1.83000166E-08-2.82326599E-12-1.62775792E+04 2.92057449E+01 4P6OOHX2 7/23/ 7 THERMC 6H 13O 2 0G 300.000 5000.000 1383.000 71 2.39171282E+01 2.82747269E-02-9.70956200E-06 1.51192849E-09-8.79148147E-14 2-1.84595636E+04-9.19362687E+01 1.51238631E+00 7.61892915E-02-4.74214582E-05 3 1.44213983E-08-1.69480959E-12-1.02250902E+04 2.99815152E+01 4SOO6OOH 7/23/ 7 THERMC 6H 13O 4 0G 300.000 5000.000 1388.000 81 2.87911006E+01 2.95103558E-02-1.02872369E-05 1.61753482E-09-9.46779632E-14 2-3.84279173E+04-1.13939723E+02 2.18820873E+00 9.38148007E-02-7.18812053E-05 3 2.94075675E-08-5.02502378E-12-2.92504137E+04 2.84300982E+01 4PX26OOH 7/23/ 7 THERMC 6H 13O 4 0G 300.000 5000.000 1386.000 91 2.99831673E+01 2.82004173E-02-9.86590110E-06 1.55513766E-09-9.11872003E-14 2-3.28044110E+04-1.18656463E+02 2.68555415E+00 9.16313678E-02-6.69052410E-05 3 2.52952900E-08-3.95379637E-12-2.32232462E+04 2.81842684E+01 4OC6OOH 7/23/ 7 THERMC 6H 12O 3 0G 300.000 5000.000 1389.000 71 2.66361304E+01 2.66581586E-02-9.30182328E-06 1.46363129E-09-8.57154695E-14 2-5.37857426E+04-1.07242249E+02 3.70119591E-01 8.95274436E-02-6.80060352E-05 3 2.69373082E-08-4.40174703E-12-4.47527753E+04 3.33930705E+01 4C6H11O2 7/23/ 7 THERMC 6H 11O 2 0G 300.000 5000.000 1394.000 51 2.22727578E+01 2.56709901E-02-8.85962065E-06 1.38378656E-09-8.06213153E-14 2-3.38871575E+04-8.61434536E+01-1.78738656E-02 7.85411929E-02-5.75279491E-05 3 2.21061716E-08-3.51539687E-12-2.61849273E+04 3.33563267E+01 4PC7H15O2 7/23/ 7 THERMC 7H 15O 2 0G 300.000 5000.000 1388.000 71 2.52805212E+01 3.50686994E-02-1.21140690E-05 1.89303487E-09-1.10321620E-13 2-2.80153904E+04-9.94952300E+01 1.16872823E+00 8.86227339E-02-5.83104983E-05 3 2.05545044E-08-3.10713200E-12-1.91863784E+04 3.12821091E+01 4P7OOHX2 7/23/ 7 THERMC 7H 15O 2 0G 300.000 5000.000 1383.000 81

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2.72132171E+01 3.25191534E-02-1.11379006E-05 1.73139496E-09-1.00559996E-13 2-2.25930020E+04-1.08210835E+02 1.16890785E+00 8.88852920E-02-5.63088643E-05 3 1.76221371E-08-2.16358175E-12-1.30956911E+04 3.32616848E+01 4SOO7OOH 7/23/ 7 THERMC 7H 15O 4 0G 300.000 5000.000 1388.000 91 3.21342162E+01 3.39120040E-02-1.18112913E-05 1.85609745E-09-1.08598138E-13 2-4.26106800E+04-1.30572580E+02 2.11485737E+00 1.05420561E-01-7.89368006E-05 3 3.14573966E-08-5.24630757E-12-3.21671216E+04 3.04245085E+01 4PX27OOH 7/23/ 7 THERMC 7H 15O 4 0G 300.000 5000.000 1387.000 01 3.31332803E+01 3.27239308E-02-1.14222936E-05 1.79770658E-09-1.05297523E-13 2-3.68963515E+04-1.34144680E+02 2.51302821E+00 1.03610884E-01-7.48591563E-05 3 2.80514337E-08-4.35133762E-12-2.61203734E+04 3.06663357E+01 4OC7OOH 7/23/ 7 THERMC 7H 14O 3 0G 300.000 5000.000 1390.000 81 2.98309487E+01 3.11575033E-02-1.08530721E-05 1.70574095E-09-9.98133019E-14 2-5.79044572E+04-1.23008918E+02 1.40412408E-01 1.01694435E-01-7.61014621E-05 3 2.97275336E-08-4.79971555E-12-4.76400035E+04 3.61510273E+01 4C7H13O2 7/23/ 7 THERMC 7H 13O 2 0G 300.000 5000.000 1393.000 61 2.54484609E+01 3.01518721E-02-1.03969304E-05 1.62294039E-09-9.45157396E-14 2-3.79867982E+04-1.01771399E+02-2.04456941E-01 9.05778473E-02-6.55330934E-05 3 2.48675838E-08-3.90908323E-12-2.90799627E+04 3.59036730E+01 4PC8H17O2 7/23/ 7 THERMC 8H 17O 2 0G 300.000 5000.000 1388.000 81 2.84302449E+01 3.95840608E-02-1.36658948E-05 2.13471787E-09-1.24373659E-13 2-3.21095752E+04-1.14984838E+02 1.04091476E+00 1.00316326E-01-6.57704913E-05 3 2.29761685E-08-3.42654205E-12-2.20878679E+04 3.35755185E+01 4P8OOHX2 7/23/ 7 THERMC 8H 17O 2 0G 300.000 5000.000 1385.000 91 3.03669825E+01 3.70383586E-02-1.26921785E-05 1.97354168E-09-1.14641217E-13 2-2.66867096E+04-1.23722044E+02 9.59955361E-01 1.00992720E-01-6.44085076E-05 3 2.04462840E-08-2.57230312E-12-1.59864847E+04 3.59190575E+01 4SOO8OOH 7/23/ 7 THERMC 8H 17O 4 0G 300.000 5000.000 1388.000 01 3.54136730E+01 3.83615941E-02-1.33505074E-05 2.09688181E-09-1.22641764E-13 2-4.67797084E+04-1.46864750E+02 1.85311068E+00 1.17574065E-01-8.67169257E-05 3 3.39346549E-08-5.55919430E-12-3.50464051E+04 3.33576174E+01 4PX28OOH 7/23/ 7 THERMC 8H 17O 4 0G 300.000 5000.000 1388.000 11 3.62844119E+01 3.72420506E-02-1.29758593E-05 2.03973644E-09-1.19372589E-13 2-4.09880728E+04-1.49636918E+02 2.33966984E+00 1.15589699E-01-8.28100543E-05 3 3.08028911E-08-4.74720708E-12-2.90172395E+04 3.31532589E+01 4OC8OOH 7/23/ 7 THERMC 8H 16O 3 0G 300.000 5000.000 1390.000 91 3.30306734E+01 3.56490492E-02-1.24008543E-05 1.94723076E-09-1.13871925E-13 2-6.20229707E+04-1.38798244E+02-3.43441330E-02 1.13643959E-01-8.38830081E-05 3 3.23245110E-08-5.15504930E-12-5.05363609E+04 3.86484073E+01 4C8H15O2 7/23/ 7 THERMC 8H 15O 2 0G 300.000 5000.000 1389.000 91 2.96179863E+01 3.34336914E-02-1.16323669E-05 1.82679865E-09-1.06839333E-13 2-4.25836942E+04-1.23225296E+02-5.09122236E-01 1.02678797E-01-7.28395985E-05 3 2.67137726E-08-4.04491435E-12-3.19471351E+04 3.90811586E+01 4PC9H19O2 7/23/ 7 THERMC 9H 19O 2 0G 300.000 5000.000 1388.000 91 3.15899231E+01 4.40952875E-02-1.52172499E-05 2.37642684E-09-1.38431228E-13 2-3.62061771E+04-1.30528998E+02 8.84542185E-01 1.12206665E-01-7.35657702E-05 3 2.56222121E-08-3.79805529E-12-2.49870439E+04 3.59860090E+01 4P9OOHX2 7/23/ 7 THERMC 9H 19O 2 0G 300.000 5000.000 1386.000 01 3.35220087E+01 4.15545664E-02-1.42451353E-05 2.21546266E-09-1.28708813E-13 2-3.07805559E+04-1.39239129E+02 7.56421032E-01 1.13085975E-01-7.24983977E-05 3 2.32689264E-08-2.98140317E-12-1.88783467E+04 3.85493660E+01 4SOO9OOH 7/23/ 7 THERMC 9H 19O 4 0G 300.000 5000.000 1388.000 11 3.86978865E+01 4.28068092E-02-1.48881806E-05 2.33742506E-09-1.36671441E-13 2-5.09514745E+04-1.63185611E+02 1.61474515E+00 1.29613653E-01-9.43117826E-05 3 3.62914339E-08-5.84483896E-12-3.79290082E+04 3.61842500E+01 4PX29OOH 7/23/ 7 THERMC 9H 19O 4 0G 300.000 5000.000 1388.000 21 3.94361752E+01 4.17564767E-02-1.45274806E-05 2.28139522E-09-1.33423385E-13 2-4.50796411E+04-1.65131553E+02 2.16600426E+00 1.27566594E-01-9.07569127E-05 3 3.35500540E-08-5.14172057E-12-3.19139564E+04 3.56423608E+01 4OC9OOH 7/23/ 7 THERMC 9H 18O 3 0G 300.000 5000.000 1390.000 01 3.62313913E+01 4.01378645E-02-1.39472937E-05 2.18847057E-09-1.27914399E-13 2-6.61416812E+04-1.54592687E+02-2.10756952E-01 1.25597792E-01-9.16678732E-05 3 3.49212756E-08-5.50989215E-12-5.34323864E+04 4.11540880E+01 4C9H17O2 7/23/ 7 THERMC 9H 17O 2 0G 300.000 5000.000 1393.000 81 3.17676033E+01 3.91799062E-02-1.35027571E-05 2.10696848E-09-1.22671395E-13 2-4.61817700E+04-1.32863726E+02-5.66522945E-01 1.14562919E-01-8.14143456E-05 3 3.03357499E-08-4.69044767E-12-3.48704558E+04 4.09561651E+01 4PC10H21O2 7/23/ 7 THERMC 10H 21O 2 0G 300.000 5000.000 1389.000 01 3.47500473E+01 4.86054563E-02-1.67680957E-05 2.61804172E-09-1.52482744E-13 2-4.03027403E+04-1.46075198E+02 7.28991608E-01 1.24094712E-01-8.13580187E-05 3 2.82660217E-08-4.16896982E-12-2.78863857E+04 3.83923835E+01 4

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P10OOHX2 7/23/ 7 THERMC 10H 21O 2 0G 300.000 5000.000 1386.000 11 3.66792326E+01 4.60670805E-02-1.57965124E-05 2.45711260E-09-1.42759860E-13 2-3.48750025E+04-1.54767837E+02 5.55912405E-01 1.25171778E-01-8.05819527E-05 3 2.60890204E-08-3.39012894E-12-2.17708307E+04 4.11643973E+01 4SOO10OOH 7/23/ 7 THERMC 10H 21O 4 0G 300.000 5000.000 1388.000 21 4.19829527E+01 4.72518019E-02-1.64259128E-05 2.57799359E-09-1.50703301E-13 2-5.51243761E+04-1.79512774E+02 1.39255905E+00 1.41572125E-01-1.01777822E-04 3 3.85665506E-08-6.11239303E-12-4.08138150E+04 3.89378438E+01 4PX210OOH 7/23/ 7 THERMC 10H 21O 4 0G 300.000 5000.000 1388.000 31 4.25883473E+01 4.62682846E-02-1.60777186E-05 2.52278985E-09-1.47456903E-13 2-4.91710934E+04-1.80627663E+02 1.99234205E+00 1.39541096E-01-9.86995634E-05 3 3.62934567E-08-5.53513690E-12-3.48105983E+04 3.81320008E+01 4OC10OOH 7/23/ 7 THERMC 10H 20O 3 0G 300.000 5000.000 1390.000 11 3.94333213E+01 4.46237652E-02-1.54923252E-05 2.42944983E-09-1.41940086E-13 2-7.02604396E+04-1.70392954E+02-3.84573919E-01 1.37541633E-01-9.94377658E-05 3 3.75076006E-08-5.86215012E-12-5.63288547E+04 4.36473794E+01 4C10H19O2 7/23/ 7 THERMC 10H 19O 2 0G 300.000 5000.000 1393.000 91 3.49330730E+01 4.36817320E-02-1.50499222E-05 2.34792823E-09-1.36681596E-13 2-5.02794848E+04-1.48438412E+02-7.34414425E-01 1.26513810E-01-8.92992155E-05 3 3.30332261E-08-5.07233088E-12-3.77681939E+04 4.34177804E+01 4PC11H23O2 7/23/ 7 THERMC 11H 23O 2 0G 300.000 5000.000 1389.000 11 3.79134101E+01 5.31263309E-02-1.83256016E-05 2.86100432E-09-1.66625168E-13 2-4.44045245E+04-1.61650234E+02 4.81830796E-01 1.36401407E-01-8.97875259E-05 3 3.13184008E-08-4.63303120E-12-3.07721548E+04 4.12207947E+01 4P11OOHX2 7/23/ 7 THERMC 11H 23O 2 0G 300.000 5000.000 1387.000 21 3.98385109E+01 5.05764523E-02-1.73465657E-05 2.69853616E-09-1.56797085E-13 2-3.89701118E+04-1.70307720E+02 3.57493344E-01 1.37251628E-01-8.86583357E-05 3 2.89048423E-08-3.79791851E-12-2.46637286E+04 4.37690148E+01 4SOO11OOH 7/23/ 7 THERMC 11H 23O 4 0G 300.000 5000.000 1388.000 31 4.52700291E+01 5.16946662E-02-1.79628400E-05 2.81843083E-09-1.64727346E-13 2-5.92983397E+04-1.95851738E+02 1.18498703E+00 1.53462918E-01-1.09138096E-04 3 4.07744578E-08-6.36496407E-12-4.37007796E+04 4.16242140E+01 4PX211OOH 7/23/ 7 THERMC 11H 23O 4 0G 300.000 5000.000 1389.000 41 4.57407884E+01 5.07781866E-02-1.76269459E-05 2.76399132E-09-1.61477785E-13 2-5.32624527E+04-1.96124677E+02 1.81886105E+00 1.51513075E-01-1.06638152E-04 3 3.90335941E-08-5.92765458E-12-3.77072119E+04 4.06212074E+01 4OC11OOH 7/23/ 7 THERMC 11H 22O 3 0G 300.000 5000.000 1390.000 21 4.26345464E+01 4.91093398E-02-1.70370471E-05 2.67036084E-09-1.55961013E-13 2-7.43791003E+04-1.86189582E+02-5.70148343E-01 1.49530761E-01-1.07272397E-04 3 4.01327129E-08-6.22271556E-12-5.92233311E+04 4.61967088E+01 4C11H21O2 7/23/ 7 THERMC 11H 21O 2 0G 300.000 5000.000 1393.000 01 3.80995197E+01 4.81809978E-02-1.65958315E-05 2.58865395E-09-1.50676658E-13 2-5.43768336E+04-1.64016785E+02-8.90208649E-01 1.38418692E-01-9.71202083E-05 3 3.56919512E-08-5.44569741E-12-4.06679857E+04 4.58216743E+01 4PC12H25O2 7/23/ 7 THERMC 12H 25O 2 0G 300.000 5000.000 1389.000 21 4.10720559E+01 5.76223879E-02-1.98682057E-05 3.10098353E-09-1.80567383E-13 2-4.84961160E+04-1.77176648E+02 4.13301762E-01 1.47893311E-01-9.69755376E-05 3 3.35724323E-08-4.91454646E-12-3.36844450E+04 4.32258761E+01 4P12OOHX2 7/23/ 7 THERMC 12H 25O 2 0G 300.000 5000.000 1387.000 31 4.29994696E+01 5.50833554E-02-1.88955870E-05 2.93978363E-09-1.70823564E-13 2-4.30658136E+04-1.85856878E+02 1.60721186E-01 1.49325879E-01-9.67266789E-05 3 3.17154092E-08-4.20449417E-12-2.75569298E+04 4.63656051E+01 4SOO12OOH 7/23/ 7 THERMC 12H 25O 4 0G 300.000 5000.000 1389.000 41 4.78237378E+01 5.66012764E-02-1.96226767E-05 3.07404604E-09-1.79468346E-13 2-6.30929400E+04-2.07768890E+02 6.91692611E-01 1.67000994E-01-1.20729787E-04 3 4.63412670E-08-7.45842745E-12-4.65446291E+04 4.56074372E+01 4PX212OOH 7/23/ 7 THERMC 12H 25O 4 0G 300.000 5000.000 1389.000 51 4.89358966E+01 5.52991412E-02-1.91904385E-05 3.00850701E-09-1.75735606E-13 2-5.73849295E+04-2.11902966E+02 1.58567624E+00 1.63721110E-01-1.14803987E-04 3 4.18812947E-08-6.34154032E-12-4.05947115E+04 4.33893943E+01 4OC12OOH 7/23/ 7 THERMC 12H 24O 3 0G 300.000 5000.000 1390.000 31 4.58270142E+01 5.36021643E-02-1.85842108E-05 2.91164544E-09-1.70003340E-13 2-7.84952427E+04-2.01938484E+02-8.15246773E-01 1.61762409E-01-1.15472154E-04 3 4.29870811E-08-6.63426907E-12-6.21080428E+04 4.90271786E+01 4PX212POO 7/23/ 7 THERMC 12H 23O 2 0G 300.000 5000.000 1393.000 11 4.12649751E+01 5.26828938E-02-1.81430355E-05 2.82962147E-09-1.64687384E-13 2-5.84747908E+04-1.79591985E+02-1.06370326E+00 1.50390366E-01-1.05033191E-04 3 3.84058041E-08-5.83104375E-12-4.35647594E+04 4.83101291E+01 4SXC6H11 THERGAS G C 6H 11 0 0G 300.000 5000.000 1000.000 01 0.16505539E+02 0.23115829E-01-0.65272593E-05 0.91469199E-09-0.51695129E-13 2 0.10821838E+05-0.57191193E+02-0.73732561E+00 0.69667667E-01-0.56539182E-04 3

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0.28180732E-07-0.65968550E-11 0.15951944E+05 0.32920029E+02 4S2XC6H11 THERGAS G C 6H 11 0 0G 300.000 5000.000 1000.000 01 0.16505539E+02 0.23115829E-01-0.65272593E-05 0.91469199E-09-0.51695129E-13 2 0.10821838E+05-0.57191193E+02-0.73732561E+00 0.69667667E-01-0.56539182E-04 3 0.28180732E-07-0.65968550E-11 0.15951944E+05 0.32920029E+02 4SAXC6H11 THERGC 6H 11O 0 G 0300.00 5000.00 1000.00 1 0.16012522E+02 0.24324704E-01-0.70564247E-05 0.10056571E-08-0.57351340E-13 2 0.32558750E+04-0.56644012E+02-0.10285245E+00 0.62364902E-01-0.38147118E-04 3 0.11553102E-07-0.14421564E-11 0.83548125E+04 0.29012577E+02 4cC6H11 THERGC 6H 11O 0 G 0300.00 5000.00 1000.00 1 1.22446000E+01 3.44416000E-02-1.19965000E-05 1.93711000E-09-1.19843000E-13 2 1.76576000E+03-4.60541000E+01-7.87845000E+00 8.29126000E-02-5.41053000E-05 3 1.87956000E-08-3.25634000E-12 8.10221000E+03 6.06987000E+01 4PXCH2cC5H9 THERGC 6H 11 0 0G 300.000 5000.000 1394.000 01 0.15187525E+02 0.26297767E-01-0.79777374E-05 0.11762820E-08-0.68789064E-13 2 0.35532188E+04-0.56928360E+02-0.70108900E+01 0.85936263E-01-0.71228329E-04 3 0.35031423E-07-0.81111333E-11 0.10160600E+05 0.59125191E+02 4CH2cC5H8 9/01 THERMC 6H 10 0 0G 300.000 5000.000 1381.000 41 1.96753440E+01 2.13470280E-02-7.52478071E-06 1.19207740E-09-7.01426503E-14 2-8.54834613E+03-8.59167990E+01-1.40880982E+00 6.89184510E-02-4.87786156E-05 3 1.77020190E-08-2.65952628E-12-9.87765055E+02 2.80362219E+01 4C6H10-12 8/29/ 8 G C 6H 10 0 0G 300.000 5000.000 1000.000 01 0.14606066E+02 0.25044486E-01-0.82521565E-05 0.12884639E-08-0.78265302E-13 2 0.77571895E+04-0.49259514E+02 0.46439630E+00 0.58070868E-01-0.32794851E-04 3 0.63751378E-08 0.48042223E-12 0.12183160E+05 0.25837412E+02 4C6H10-13 8/29/ 8 G C 6H 10 0 0G 300.000 5000.000 1395.000 01 1.75263752E+01 2.18447910E-02-7.07364536E-06 1.06374721E-09-6.05245347E-14 2-1.71855602E+03-6.76539587E+01-2.74170140E+00 7.44458966E-02-6.04686268E-05 3 2.60487709E-08-4.55730700E-12 4.78762455E+03 3.93238815E+01 4C2H5-2-C4H513 THERMC 6H 10 0 0G 300.000 5000.000 1397.000 31 1.77400903E+01 2.24088421E-02-7.66143908E-06 1.18894726E-09-6.89534250E-14 2-1.93298895E+03-6.84922611E+01-2.36164971E+00 7.56316302E-02-6.35842828E-05 3 2.84790763E-08-5.19263592E-12 4.50371783E+03 3.73812158E+01 4SAX4-2C6H11 8 G C 6H 11 0 0G 300.000 5000.000 1386.000 01 1.79088347E+01 2.40206083E-02-7.92205050E-06 1.20719104E-09-6.93087184E-14 2-2.58715836E+02-6.97326294E+01-9.20881834E-01 6.63768552E-02-4.38897352E-05 3 1.49618341E-08-2.07564376E-12 6.44041386E+03 3.19697168E+01 4PXCH2-4-1C5H9 9/ 8 G C 6H 11 0 0G 300.000 5000.000 1389.000 01 1.87248033E+01 2.26408474E-02-7.40593401E-06 1.12566451E-09-6.45783709E-14 2 9.41104884E+03-7.15447685E+01-2.12565812E+00 7.23499603E-02-5.28655648E-05 3 2.01123555E-08-3.11929929E-12 1.65181910E+04 4.00256810E+01 4PXC5H9 8/29/ 8 G C 5H 9 0 0G 300.000 5000.000 1388.000 01 1.53696377E+01 1.83676679E-02-6.01677545E-06 9.15695271E-10-5.25804651E-14 2 1.47343004E+04-5.42387364E+01-1.09492416E+00 5.68655697E-02-4.03292203E-05 3 1.48071178E-08-2.21133463E-12 2.04219611E+04 3.41306974E+01 4SXC5H9 THERGAS G C 5H 9 0 0G 300.000 5000.000 1000.000 01 0.13641939E+02 0.18557966E-01-0.51122247E-05 0.70279593E-09-0.39154474E-13 2 0.14672391E+05-0.43577049E+02-0.47920683E+00 0.57435397E-01-0.48409318E-04 3 0.25387028E-07-0.61655381E-11 0.18841402E+05 0.30043011E+02 4C5H8-13 THERGAS G C 5H 8 0 0G 300.000 5000.000 1000.000 01 0.11570503E+02 0.24057562E-01-0.89857949E-05 0.15321914E-08-0.98913472E-13 2 0.32528965E+04-0.37827194E+02 0.34431732E+01 0.33499036E-01-0.79123965E-05 3-0.65547534E-09-0.31700375E-12 0.68922251E+04 0.91199865E+01 4C5H8-14 8/29/ 8 G C 5H 8 0 0G 300.000 5000.000 1390.000 01 0.11944874E+02 0.20919142E-01-0.71331515E-05 0.11413046E-08-0.70519809E-13 2 0.71086309E+04-0.36614887E+02 0.10867746E+01 0.45142218E-01-0.23920433E-04 3 0.39817305E-08 0.49938455E-12 0.10626864E+05 0.21471485E+02 4C5H8-12 8/29/ 8 G C 5H 8 0 0G 300.000 5000.000 1390.000 01 0.11702852E+02 0.20550847E-01-0.68724235E-05 0.10855719E-08-0.66538097E-13 2 0.11624910E+05-0.35413887E+02 0.73222780E+00 0.45764759E-01-0.24473251E-04 3 0.33784284E-08 0.98663807E-12 0.15071671E+05 0.22927427E+02 4PXCH2-3-1C4H7 9/ 8 G C 5H 9 0 0G 300.000 5000.000 1394.000 01 0.14695554E+02 0.19598583E-01-0.57971188E-05 0.83845769E-09-0.48338456E-13 2 0.14288400E+05-0.50325676E+02-0.47129995E+00 0.63713677E-01-0.57310099E-04 3 0.30868193E-07-0.75118410E-11 0.18553967E+05 0.27940596E+02 4SAXC5H9 8/29/ 8 G C 5H 9 0 0G 300.000 5000.000 1389.000 01 1.51441327E+01 1.93268901E-02-6.34197189E-06 9.62600971E-10-5.51208154E-14 2 5.16943043E+03-5.59956467E+01-1.08167008E+00 5.72222617E-02-4.01416553E-05 3 1.46881058E-08-2.19955709E-12 1.07882469E+04 3.11232057E+01 4cC5H9 8/29/ 8 G C 5H 9 0 0G 300.000 5000.000 1396.000 01 1.29317351E+01 2.11424763E-02-6.36999876E-06 9.11625180E-10-5.02979354E-14 2

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6.70980336E+03-4.61414406E+01-6.45191478E+00 6.80782118E-02-4.92096917E-05 3 1.83894771E-08-2.73634944E-12 1.31374506E+04 5.71442754E+01 4cC5H8 8/29/ 8 G C 5H 8 0 0G 300.000 5000.000 1390.000 01 1.32959097E+01 1.89098135E-02-6.03053478E-06 8.98443521E-10-5.09028504E-14 2-3.02608717E+03-5.12794740E+01-5.47936621E+00 6.28323837E-02-4.45346566E-05 3 1.58975948E-08-2.23821209E-12 3.38122309E+03 4.93568170E+01 4C4H9cC6H11 THERMC 10H 20 0 0G 300.000 5000.000 1385.000 41 3.17164512E+01 4.62499600E-02-1.60049576E-05 2.50510979E-09-1.46190444E-13 2-4.34950389E+04-1.50254527E+02-9.65591843E+00 1.33756622E-01-8.24457307E-05 3 2.34053852E-08-2.29382027E-12-2.83215187E+04 7.50048338E+01 4C10H20-5 7/31/ 9 THERMC 10H 20 0 0G 300.000 5000.000 1392.000 81 3.04542814E+01 4.44948681E-02-1.51431745E-05 2.34334773E-09-1.35651812E-13 2-3.20052487E+04-1.28511464E+02-2.85367027E+00 1.19797250E-01-7.98205715E-05 3 2.75420374E-08-3.90605588E-12-2.01573494E+04 5.13121509E+01 4C4H9-2-1C6H11 THERMC 10H 20 0 0G 300.000 5000.000 1393.000 81 3.08677393E+01 4.42387606E-02-1.50738629E-05 2.33435528E-09-1.35197295E-13 2-3.23540674E+04-1.31893901E+02-2.55940901E+00 1.21061241E-01-8.27598761E-05 3 2.96444390E-08-4.40184695E-12-2.05711133E+04 4.81588743E+01 4CH3-5-1C9H17 THERMC 10H 20 0 0G 300.000 5000.000 1393.000 81 3.07534246E+01 4.44475284E-02-1.51698730E-05 2.35178654E-09-1.36309528E-13 2-3.14341971E+04-1.31347073E+02-2.92610475E+00 1.21326918E-01-8.22103998E-05 3 2.90266741E-08-4.23374922E-12-1.95160565E+04 5.02402391E+01 4C3H7-3-1C7H13 THERMC 10H 20 0 0G 300.000 5000.000 1394.000 81 3.07396680E+01 4.44164046E-02-1.51493625E-05 2.34754295E-09-1.36019515E-13 2-3.16778937E+04-1.31209900E+02-3.03583101E+00 1.22051270E-01-8.34742086E-05 3 2.98363946E-08-4.41017832E-12-1.97826872E+04 5.06988169E+01 4C2H5-4-1C8H15 THERMC 10H 20 0 0G 300.000 5000.000 1393.000 81 3.07534246E+01 4.44475284E-02-1.51698730E-05 2.35178654E-09-1.36309528E-13 2-3.18368141E+04-1.31347073E+02-2.92610475E+00 1.21326918E-01-8.22103998E-05 3 2.90266741E-08-4.23374922E-12-1.99186735E+04 5.02402391E+01 4PXC4H8cC6H11 THERMC 10H 19 0 0G 300.000 5000.000 1384.000 41 3.12925443E+01 4.41160650E-02-1.52806142E-05 2.39324955E-09-1.39725328E-13 2-1.84270926E+04-1.45525781E+02-8.88802536E+00 1.29209739E-01-7.99738988E-05 3 2.27722328E-08-2.23751589E-12-3.70869316E+03 7.31944976E+01 4SXC4H8cC6H11 THERMC 10H 19 0 0G 300.000 5000.000 1376.000 41 3.11137421E+01 4.38457574E-02-1.51034227E-05 2.35757761E-09-1.37346469E-13 2-1.97932209E+04-1.43715235E+02-8.43325883E+00 1.24040251E-01-7.07409082E-05 3 1.64921052E-08-7.74026155E-13-5.01803613E+03 7.27079053E+01 4S2XC4H8cC6H11 THERMC 10H 19 0 0G 300.000 5000.000 1376.000 41 3.11137421E+01 4.38457574E-02-1.51034227E-05 2.35757761E-09-1.37346469E-13 2-1.97932209E+04-1.43715235E+02-8.43325883E+00 1.24040251E-01-7.07409082E-05 3 1.64921052E-08-7.74026155E-13-5.01803613E+03 7.27079053E+01 4S3XC4H8cC6H11 THERMC 10H 19 0 0G 300.000 5000.000 1376.000 41 3.11137421E+01 4.38457574E-02-1.51034227E-05 2.35757761E-09-1.37346469E-13 2-1.97932209E+04-1.43715235E+02-8.43325883E+00 1.24040251E-01-7.07409082E-05 3 1.64921052E-08-7.74026155E-13-5.01803613E+03 7.27079053E+01 4C4H9TXcC6H10 THERMC 10H 19 0 0G 300.000 5000.000 1375.000 41 2.97531345E+01 4.54307455E-02-1.57353445E-05 2.46432828E-09-1.43867042E-13 2-2.02288205E+04-1.35480634E+02-5.57635583E+00 1.11755533E-01-5.48518080E-05 3 8.07610978E-09 8.35131833E-13-6.42969043E+03 5.98606839E+01 4C4H9S2XcC6H10 THERMC 10H 19 0 0G 300.000 5000.000 1376.000 41 3.11137421E+01 4.38457574E-02-1.51034227E-05 2.35757761E-09-1.37346469E-13 2-1.97932209E+04-1.43715235E+02-8.43325883E+00 1.24040251E-01-7.07409082E-05 3 1.64921052E-08-7.74026155E-13-5.01803613E+03 7.27079053E+01 4C4H9S3XcC6H10 THERMC 10H 19 0 0G 300.000 5000.000 1376.000 41 3.11137421E+01 4.38457574E-02-1.51034227E-05 2.35757761E-09-1.37346469E-13 2-1.97932209E+04-1.43715235E+02-8.43325883E+00 1.24040251E-01-7.07409082E-05 3 1.64921052E-08-7.74026155E-13-5.01803613E+03 7.27079053E+01 4C4H9S4XcC6H10 THERMC 10H 19 0 0G 300.000 5000.000 1376.000 41 3.11137421E+01 4.38457574E-02-1.51034227E-05 2.35757761E-09-1.37346469E-13 2-1.97932209E+04-1.43715235E+02-8.43325883E+00 1.24040251E-01-7.07409082E-05 3 1.64921052E-08-7.74026155E-13-5.01803613E+03 7.27079053E+01 4PX10-4C10H19 THERMC 10H 19 0 0G 300.000 5000.000 1392.000 81 3.00351971E+01 4.23529652E-02-1.44153310E-05 2.23087413E-09-1.29148573E-13 2-6.93946768E+03-1.23810114E+02-2.08365836E+00 1.15237869E-01-7.73280099E-05 3 2.68947919E-08-3.84651686E-12 4.45524309E+03 4.94926653E+01 4PXC4H8-2-1C6H11 THERMC 10H 19 0 0G 300.000 5000.000 1393.000 81 3.04469162E+01 4.20992142E-02-1.43469779E-05 2.22204273E-09-1.28703783E-13 2-7.28744389E+03-1.26487951E+02-1.79073838E+00 1.16508870E-01-8.02793445E-05 3 2.90053530E-08-4.34418509E-12 4.04165855E+03 4.70399213E+01 4PX10-5C10H19 THERMC 10H 19 0 0G 300.000 5000.000 1390.000 91

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3.02161992E+01 4.23420180E-02-1.45333996E-05 2.26170775E-09-1.31437003E-13 2-7.09516339E+03-1.25010735E+02-1.78076827E+00 1.13826879E-01-7.52241350E-05 3 2.56836890E-08-3.61635792E-12 4.41134765E+03 4.81043409E+01 4PXC3H6-3-1C7H13 THERMC 10H 19 0 0G 300.000 5000.000 1394.000 81 3.03177599E+01 4.22783314E-02-1.44230817E-05 2.23533275E-09-1.29532226E-13 2-6.61075579E+03-1.26492188E+02-2.26798279E+00 1.17503203E-01-8.10011704E-05 3 2.92024526E-08-4.35371140E-12 4.83019519E+03 4.88890421E+01 4S4XC10H19 THERMC 10H 19 0 0G 300.000 5000.000 1385.000 81 3.03374037E+01 4.15135384E-02-1.40112097E-05 2.15696211E-09-1.24440280E-13 2-7.02653185E+03-1.25450091E+02-1.14352853E+00 1.09290616E-01-6.72748315E-05 3 2.00666025E-08-2.24431001E-12 4.42359091E+03 4.55700131E+01 4PXC2H4-4-1C8H15 THERMC 10H 19 0 0G 300.000 5000.000 1393.000 81 3.03290861E+01 4.23114193E-02-1.44441666E-05 2.23964892E-09-1.29825576E-13 2-6.76743596E+03-1.26613588E+02-2.18647510E+00 1.16910277E-01-7.99349308E-05 3 2.85126295E-08-4.20286818E-12 4.69830139E+03 4.85598303E+01 4PXCH2-5-1C9H17 THERMC 10H 19 0 0G 300.000 5000.000 1393.000 81 3.03290861E+01 4.23114193E-02-1.44441666E-05 2.23964892E-09-1.29825576E-13 2-6.36481895E+03-1.26613588E+02-2.18647510E+00 1.16910277E-01-7.99349308E-05 3 2.85126295E-08-4.20286818E-12 5.10091841E+03 4.85598303E+01 4SAX6-4C10H19 THERMC 10H 19 0 0G 300.000 5000.000 1390.000 81 3.02416694E+01 4.27836016E-02-1.46951244E-05 2.28800073E-09-1.33012610E-13 2-1.50695571E+04-1.28827334E+02-2.86657762E+00 1.16709541E-01-7.72536171E-05 3 2.62645063E-08-3.66140110E-12-3.17694443E+03 5.02855392E+01 4SAXC4H8-2-1C6H11 THERMC 10H 19 0 0G 300.000 5000.000 1391.000 81 3.06964243E+01 4.24789380E-02-1.46070283E-05 2.27593669E-09-1.32375819E-13 2-1.54393814E+04-1.31757622E+02-2.53339531E+00 1.17787313E-01-7.98830638E-05 3 2.81642721E-08-4.11206446E-12-3.59639424E+03 4.76484705E+01 4SAX4-5C10H19 THERMC 10H 19 0 0G 300.000 5000.000 1390.000 81 3.02416694E+01 4.27836016E-02-1.46951244E-05 2.28800073E-09-1.33012610E-13 2-1.50695571E+04-1.28827334E+02-2.86657762E+00 1.16709541E-01-7.72536171E-05 3 2.62645063E-08-3.66140110E-12-3.17694443E+03 5.02855392E+01 4C3H7-3-TAX1C7H13 THERMC 10H 19 0 0G 300.000 5000.000 1390.000 81 3.01000316E+01 4.30491394E-02-1.48175045E-05 2.31020291E-09-1.34427456E-13 2-1.57516013E+04-1.29134297E+02-2.25794250E+00 1.13905545E-01-7.30951319E-05 3 2.37879071E-08-3.13888063E-12-3.98051769E+03 4.64279071E+01 4SAXC10H19 THERMC 10H 19 0 0G 300.000 5000.000 1390.000 81 3.06442992E+01 4.23089356E-02-1.45032261E-05 2.25520722E-09-1.30991162E-13 2-1.37453412E+04-1.31810026E+02-2.49340025E+00 1.16496175E-01-7.73332420E-05 3 2.62845301E-08-3.64630937E-12-1.88400568E+03 4.73556129E+01 4C2H5-4-SAX1C8H14 THERMC 10H 19 0 0G 300.000 5000.000 1391.000 81 3.06358446E+01 4.26180911E-02-1.46745552E-05 2.28852097E-09-1.33191591E-13 2-1.49447781E+04-1.32212810E+02-2.98842150E+00 1.18472367E-01-7.99500416E-05 3 2.79180118E-08-4.02451259E-12-2.93150854E+03 4.94378313E+01 4CH3-5-SAX1C9H16 THERMC 10H 19 0 0G 300.000 5000.000 1391.000 81 3.06358446E+01 4.26180911E-02-1.46745552E-05 2.28852097E-09-1.33191591E-13 2-1.45421611E+04-1.32212810E+02-2.98842150E+00 1.18472367E-01-7.99500416E-05 3 2.79180118E-08-4.02451259E-12-2.52889153E+03 4.94378313E+01 4C3H7cC6H11 THERGC 9H 18 0 0G 300.000 5000.000 1391.000 81 0.21821095E+02 0.50511386E-01-0.17956530E-04 0.29585845E-08-0.18655768E-12 2-0.34742062E+05-0.95820297E+02-0.75639753E+01 0.11585190E+00-0.62819847E-04 3 0.10105297E-07 0.15395888E-11-0.25204719E+05 0.61441944E+02 4C9H18-4 THERGC 9H 18 0 0G 300.000 5000.000 1391.000 81 0.23347437E+02 0.43096352E-01-0.13896452E-04 0.21384670E-08-0.12869747E-12 2-0.25378199E+05-0.91567986E+02-0.11010473E+01 0.97916387E-01-0.50575127E-04 3 0.58723453E-08 0.24206520E-11-0.17556848E+05 0.38953510E+02 4C3H7-2-1C6H11 THERGC 9H 18 0 0G 300.000 5000.000 1391.000 81 0.23322145E+02 0.43413211E-01-0.14070738E-04 0.21730373E-08-0.13109038E-12 2-0.25489045E+05-0.91418930E+02-0.30096755E+01 0.10762448E+00-0.63648811E-04 3 0.12299314E-07 0.14203185E-11-0.17578686E+05 0.47289341E+02 4CH3-4-1C8H15 THERGC 9H 18 0 0G 300.000 5000.000 1391.000 81 0.23565010E+02 0.43119103E-01-0.13935638E-04 0.21456446E-08-0.12905174E-12 2-0.24522291E+05-0.93193871E+02-0.13369335E+01 0.10083654E+00-0.56473000E-04 3 0.10907176E-07 0.81005802E-12-0.16678148E+05 0.39218616E+02 4C2H5-4-1C7H13 THERGC 9H 18 0 0G 300.000 5000.000 1391.000 81 0.23565010E+02 0.43119103E-01-0.13935638E-04 0.21456446E-08-0.12905174E-12 2-0.24522291E+05-0.93193871E+02-0.13369335E+01 0.10083654E+00-0.56473000E-04 3 0.10907176E-07 0.81005802E-12-0.16678148E+05 0.39218616E+02 4C3H7-3-1C6H11 THERGC 9H 18 0 0G 300.000 5000.000 1391.000 81 0.23857237E+02 0.44915546E-01-0.15033023E-04 0.23734212E-08-0.14528274E-12 2-0.24297701E+05-0.95249496E+02-0.31297362E+00 0.10139653E+00-0.56446337E-04 3 0.10003170E-07 0.13019950E-11-0.16760438E+05 0.33033009E+02 4

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PXC3H6cC6H11 THERMC 9H 17 0 0G 300.000 5000.000 1383.000 31 2.80463275E+01 3.97795938E-02-1.38109077E-05 2.16642959E-09-1.26618935E-13 2-1.43116245E+04-1.29525799E+02-8.61025231E+00 1.16809198E-01-7.15343175E-05 3 1.98376651E-08-1.82505547E-12-8.28177396E+02 7.02182636E+01 4SXC3H6cC6H11 THERMC 9H 17 0 0G 300.000 5000.000 1383.000 31 2.78484459E+01 3.95365515E-02-1.36449677E-05 2.13266067E-09-1.24355437E-13 2-1.56682807E+04-1.27604444E+02-8.16097495E+00 1.11675792E-01-6.23659891E-05 3 1.36019166E-08-3.71583048E-13-2.13699916E+03 6.97546904E+01 4S2XC3H6cC6H11 THERMC 9H 17 0 0G 300.000 5000.000 1383.000 31 2.78484459E+01 3.95365515E-02-1.36449677E-05 2.13266067E-09-1.24355437E-13 2-1.56682807E+04-1.27604444E+02-8.16097495E+00 1.11675792E-01-6.23659891E-05 3 1.36019166E-08-3.71583048E-13-2.13699916E+03 6.97546904E+01 4C3H7TXcC6H10 THERMC 9H 17 0 0G 300.000 5000.000 1372.000 31 2.65101452E+01 4.10960004E-02-1.42672176E-05 2.23785705E-09-1.30785078E-13 2-1.61164468E+04-1.19503543E+02-5.30897959E+00 9.93922147E-02-4.64545597E-05 3 5.16495708E-09 1.24250697E-12-3.54739912E+03 5.69342737E+01 4C3H7S2XcC6H10 THERMC 9H 17 0 0G 300.000 5000.000 1374.000 31 2.78484459E+01 3.95365515E-02-1.36449677E-05 2.13266067E-09-1.24355437E-13 2-1.56682807E+04-1.27604444E+02-8.16097495E+00 1.11675792E-01-6.23659891E-05 3 1.36019166E-08-3.71583048E-13-2.13699916E+03 6.97546904E+01 4C3H7S3XcC6H10 THERMC 9H 17 0 0G 300.000 5000.000 1374.000 31 2.78484459E+01 3.95365515E-02-1.36449677E-05 2.13266067E-09-1.24355437E-13 2-1.56682807E+04-1.27604444E+02-8.16097495E+00 1.11675792E-01-6.23659891E-05 3 1.36019166E-08-3.71583048E-13-2.13699916E+03 6.97546904E+01 4 C3H7S4XcC6H10 THERMC 9H 17 0 0G 300.000 5000.000 1374.000 31 2.78484459E+01 3.95365515E-02-1.36449677E-05 2.13266067E-09-1.24355437E-13 2-1.56682807E+04-1.27604444E+02-8.16097495E+00 1.11675792E-01-6.23659891E-05 3 1.36019166E-08-3.71583048E-13-2.13699916E+03 6.97546904E+01 4PX9-3C9H17 THERMC 9H 17 0 0G 300.000 5000.000 1392.000 71 2.67765379E+01 3.80351248E-02-1.29534645E-05 2.00539683E-09-1.16124305E-13 2-2.81792093E+03-1.07738252E+02-1.81323066E+00 1.02878458E-01-6.89567726E-05 3 2.40054960E-08-3.44421639E-12 7.33663996E+03 4.65486772E+01 4PX9-4C9H17 THERMC 9H 17 0 0G 300.000 5000.000 1392.000 71 2.67765379E+01 3.80351248E-02-1.29534645E-05 2.00539683E-09-1.16124305E-13 2-2.81792093E+03-1.07738252E+02-1.81323066E+00 1.02878458E-01-6.89567726E-05 3 2.40054960E-08-3.44421639E-12 7.33663996E+03 4.65486772E+01 4PXC3H6-3-1C6H11 THERMC 9H 17 0 0G 300.000 5000.000 1379.000 71 2.90549693E+01 3.78576828E-02-1.32830197E-05 2.09768537E-09-1.23155507E-13 2-5.46460506E+03-1.12311533E+02-1.06985859E+00 1.01314436E-01-6.36017996E-05 3 2.02115908E-08-2.66583053E-12 5.88616054E+03 5.22665295E+01 4C3H7-2-PXC6H10 THERMC 9H 17 0 0G 300.000 5000.000 1393.000 71 2.71920368E+01 3.77764927E-02-1.28831884E-05 1.99625019E-09-1.15660849E-13 2-3.16780567E+03-1.10438117E+02-1.51444941E+00 1.04121792E-01-7.18642719E-05 3 2.60879855E-08-3.93565395E-12 6.92220283E+03 4.40690744E+01 4S3XC9H17 THERMC 9H 17 0 0G 300.000 5000.000 1385.000 71 2.70832443E+01 3.72236153E-02-1.25652408E-05 1.93456213E-09-1.11617582E-13 2-2.90966717E+03-1.09416304E+02-9.53198584E-01 9.73250302E-02-5.94746321E-05 3 1.75306242E-08-1.92048857E-12 7.31574853E+03 4.29873852E+01 4PXC2H4-4-1C7H13 THERMC 9H 17 0 0G 300.000 5000.000 1393.000 71 2.70847778E+01 3.79746503E-02-1.29746864E-05 2.01290145E-09-1.16725000E-13 2-2.65319104E+03-1.10624764E+02-1.86646184E+00 1.04331153E-01-7.12366866E-05 3 2.54237071E-08-3.75769263E-12 7.57216503E+03 4.53859756E+01 4PXCH2-5-1C8H15 THERMC 9H 17 0 0G 300.000 5000.000 1393.000 71 2.70847778E+01 3.79746503E-02-1.29746864E-05 2.01290145E-09-1.16725000E-13 2-2.65319104E+03-1.10624764E+02-1.86646184E+00 1.04331153E-01-7.12366866E-05 3 2.54237071E-08-3.75769263E-12 7.57216503E+03 4.53859756E+01 4SAX5-3C9H17 THERMC 9H 17 0 0G 300.000 5000.000 1390.000 71 2.70098838E+01 3.84317219E-02-1.32196721E-05 2.06025955E-09-1.19852223E-13 2-1.09612464E+04-1.13606409E+02-2.57754818E+00 1.04263819E-01-6.87419731E-05 3 2.32846955E-08-3.23933714E-12-2.98328380E+02 4.65613050E+01 4SAX6-4C9H17 THERMC 9H 17 0 0G 300.000 5000.000 1390.000 71 2.70098838E+01 3.84317219E-02-1.32196721E-05 2.06025955E-09-1.19852223E-13 2-1.09612464E+04-1.13606409E+02-2.57754818E+00 1.04263819E-01-6.87419731E-05 3 2.32846955E-08-3.23933714E-12-2.98328380E+02 4.65613050E+01 4C3H7-3-TAX1C6H10 THERMC 9H 17 0 0G 300.000 5000.000 1379.000 71 2.90549693E+01 3.78576828E-02-1.32830197E-05 2.09768537E-09-1.23155507E-13 2-5.46460506E+03-1.12311533E+02-1.06985859E+00 1.01314436E-01-6.36017996E-05 3 2.02115908E-08-2.66583053E-12 5.88616054E+03 5.22665295E+01 4C3H7-2-SAXC6H10 THERGC 9H 17 0 0G 300.000 5000.000 1379.000 71 0.23971802E+02 0.38711611E-01-0.11605926E-04 0.16969846E-08-0.98677482E-13 2-0.99164121E+04-0.94043655E+02-0.26347070E+01 0.10777316E+00-0.76032848E-04 3

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0.27829769E-07-0.42664388E-11-0.20646804E+04 0.45230526E+02 4 SAXC9H17 THERMC 9H 17 0 0G 300.000 5000.000 1390.000 71 2.73846125E+01 3.79931250E-02-1.30425564E-05 2.02998652E-09-1.17985203E-13 2-9.62653062E+03-1.15738102E+02-2.20061474E+00 1.03997426E-01-6.87316813E-05 3 2.32482420E-08-3.21153346E-12 9.95158604E+02 4.43167801E+01 4C2H5-4-SAX1C7H12 THERMC 9H 17 0 0G 300.000 5000.000 1391.000 71 2.73934974E+01 3.82539368E-02-1.31902517E-05 2.05892348E-09-1.19904092E-13 2-1.08278085E+04-1.16226718E+02-2.72628044E+00 1.06085683E-01-7.14846314E-05 3 2.49338310E-08-3.59430982E-12-4.70864955E+01 4.65457861E+01 4CH3-5-SAX1C8H14 THERMC 9H 17 0 0G 300.000 5000.000 1391.000 71 2.73934974E+01 3.82539368E-02-1.31902517E-05 2.05892348E-09-1.19904092E-13 2-1.04251915E+04-1.16226718E+02-2.72628044E+00 1.06085683E-01-7.14846314E-05 3 2.49338310E-08-3.59430982E-12 3.55530517E+02 4.65457861E+01 4C3H5cC6H11 THERMC 9H 16 0 0G 300.000 5000.000 1385.000 21 2.73374593E+01 3.82152425E-02-1.32622462E-05 2.07988387E-09-1.21544261E-13 2-2.34239849E+04-1.28131462E+02-9.73003587E+00 1.18168326E-01-7.58416273E-05 3 2.28047765E-08-2.48240899E-12-1.00088848E+04 7.30984483E+01 4C2H5cC6H11 THERGC 8H 16 0 0G 300.000 5000.000 1391.000 71 0.18926668E+02 0.46028376E-01-0.16598082E-04 0.27614144E-08-0.17525178E-12 2-0.30882613E+05-0.82036865E+02-0.73650422E+01 0.10403100E+00-0.55678032E-04 3 0.82958991E-08 0.16235853E-11-0.22308957E+05 0.58822647E+02 4C8H16-3 THERGC 8H 16 0 0G 300.000 5000.000 1391.000 71 0.20515678E+02 0.38472977E-01-0.12439130E-04 0.19172688E-08-0.11548150E-12 2-0.21537992E+05-0.78117493E+02-0.12177379E+01 0.88285185E-01-0.48694645E-04 3 0.93159036E-08 0.64524352E-12-0.14627312E+05 0.37670788E+02 4C2H5-2-1C6H11 THERGC 8H 16 0 0G 300.000 5000.000 1391.000 71 0.20499346E+02 0.38773909E-01-0.12604150E-04 0.19496420E-08-0.11769287E-12 2-0.21652996E+05-0.78019951E+02-0.27772298E+01 0.95563419E-01-0.55914887E-04 3 0.98884971E-08 0.17193239E-11-0.14686381E+05 0.44529259E+02 4CH3-5-1C7H13 THERGC 8H 16 0 0G 300.000 5000.000 1391.000 71 0.20707796E+02 0.38540363E-01-0.12504200E-04 0.19304793E-08-0.11632439E-12 2-0.20672281E+05-0.79602638E+02-0.11213553E+01 0.88888720E-01-0.49002239E-04 3 0.87511243E-08 0.10213374E-11-0.13783988E+05 0.36530502E+02 4C2H5-4-1C6H11 THERGC 8H 16 0 0G 300.000 5000.000 1391.000 71 0.20707796E+02 0.38540363E-01-0.12504200E-04 0.19304793E-08-0.11632439E-12 2-0.20400539E+05-0.80295715E+02-0.11213553E+01 0.88888720E-01-0.49002239E-04 3 0.87511243E-08 0.10213374E-11-0.13512247E+05 0.35837429E+02 4C2H5-3-1C6H11 THERGC 8H 16 0 0G 300.000 5000.000 1391.000 71 0.20707796E+02 0.38540363E-01-0.12504200E-04 0.19304793E-08-0.11632439E-12 2-0.20400539E+05-0.80295715E+02-0.11213553E+01 0.88888720E-01-0.49002239E-04 3 0.87511243E-08 0.10213374E-11-0.13512247E+05 0.35837429E+02 4PXC2H4cC6H11 THERMC 8H 15 0 0G 300.000 5000.000 1382.000 21 2.48102265E+01 3.54348795E-02-1.23385678E-05 1.93923062E-09-1.13492081E-13 2-1.02018062E+04-1.13587269E+02-8.34951344E+00 1.04479421E-01-6.31859695E-05 3 1.69546774E-08-1.42349903E-12 2.05498117E+03 6.73216064E+01 4SXC2H4cC6H11 THERMC 8H 15 0 0G 300.000 5000.000 1371.000 21 2.45832536E+01 3.52272488E-02-1.21864870E-05 1.90774123E-09-1.11364343E-13 2-1.15433828E+04-1.11494199E+02-7.88540984E+00 9.92968351E-02-5.39691868E-05 3 1.06980695E-08 3.38821695E-14 7.43536102E+02 6.67862450E+01 4C2H5TXcC6H10 THERGC 8H 15 0 0G 300.000 5000.000 1391.000 71 0.19176392E+02 0.41835796E-01-0.14118391E-04 0.22429694E-08-0.13794045E-12 2-0.70112305E+04-0.80312607E+02-0.77624426E+01 0.10946234E+00-0.75429482E-04 3 0.26916009E-07-0.42035694E-11 0.11962281E+04 0.61595341E+02 4C2H5S2XcC6H10 THERMC 8H 15 0 0G 300.000 5000.000 1371.000 21 2.45832536E+01 3.52272488E-02-1.21864870E-05 1.90774123E-09-1.11364343E-13 2-1.15433828E+04-1.11494199E+02-7.88540984E+00 9.92968351E-02-5.39691868E-05 3 1.06980695E-08 3.38821695E-14 7.43536102E+02 6.67862450E+01 4C2H5S3XcC6H10 THERMC 8H 15 0 0G 300.000 5000.000 1371.000 21 2.45832536E+01 3.52272488E-02-1.21864870E-05 1.90774123E-09-1.11364343E-13 2-1.15433828E+04-1.11494199E+02-7.88540984E+00 9.92968351E-02-5.39691868E-05 3 1.06980695E-08 3.38821695E-14 7.43536102E+02 6.67862450E+01 4C2H5S4XcC6H10 THERMC 8H 15 0 0G 300.000 5000.000 1371.000 21 2.45832536E+01 3.52272488E-02-1.21864870E-05 1.90774123E-09-1.11364343E-13 2-1.15433828E+04-1.11494199E+02-7.88540984E+00 9.92968351E-02-5.39691868E-05 3 1.06980695E-08 3.38821695E-14 7.43536102E+02 6.67862450E+01 4PX8-2C8H15 THERMC 8H 15 0 0G 300.000 5000.000 1393.000 51 2.38415656E+01 3.31278548E-02-1.11339749E-05 1.70873230E-09-9.83548531E-14 2 2.72459076E+03-9.40576172E+01-1.29094804E+00 9.07950752E-02-6.12886366E-05 3 2.14028049E-08-3.04869302E-12 1.15303877E+04 4.12454961E+01 4PX8-3C8H15 THERMC 8H 15 0 0G 300.000 5000.000 1393.000 51 2.38415656E+01 3.31278548E-02-1.11339749E-05 1.70873230E-09-9.83548531E-14 2

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2.72459076E+03-9.40576172E+01-1.29094804E+00 9.07950752E-02-6.12886366E-05 3 2.14028049E-08-3.04869302E-12 1.15303877E+04 4.12454961E+01 4C2H5-2-PXC6H10 THERMC 8H 15 0 0G 300.000 5000.000 1394.000 51 2.37872702E+01 3.34276583E-02-1.12874901E-05 1.73745123E-09-1.00205409E-13 2 1.08869076E+03-9.33752809E+01-1.47916269E+00 9.28229869E-02-6.50277241E-05 3 2.40441101E-08-3.68237376E-12 9.83852486E+03 4.22096426E+01 4SAX4-2C8H15 THERMC 8H 15 0 0G 300.000 5000.000 1389.000 61 2.37926383E+01 3.40643482E-02-1.17383093E-05 1.83154684E-09-1.06633595E-13 2-6.85930877E+03-9.70815917E+01-2.35403803E+00 9.21118313E-02-6.06539915E-05 3 2.05583488E-08-2.87162286E-12 2.59003446E+03 4.45285237E+01 4SAX5-3C8H15 THERMC 8H 15 0 0G 300.000 5000.000 1389.000 61 2.37926383E+01 3.40643482E-02-1.17383093E-05 1.83154684E-09-1.06633595E-13 2-6.85930877E+03-9.70815917E+01-2.35403803E+00 9.21118313E-02-6.06539915E-05 3 2.05583488E-08-2.87162286E-12 2.59003446E+03 4.45285237E+01 4C2H5-3-TAX1C6H10 THERGC 8H 15 0 0G 300.000 5000.000 1391.000 71 0.21589972E+02 0.35214189E-01-0.10820435E-04 0.16081652E-08-0.94455056E-13 2-0.57347910E+04-0.83468285E+02-0.14812784E+00 0.93172543E-01-0.72479932E-04 3 0.35657358E-07-0.86999661E-11 0.78610052E+03 0.30366222E+02 4SAXC8H15 THERMC 8H 15 0 0G 300.000 5000.000 1390.000 61 2.41485380E+01 3.36466429E-02-1.15692934E-05 1.80261649E-09-1.04847473E-13 2-5.51631150E+03-9.97977435E+01-1.90098561E+00 9.15067740E-02-6.01588113E-05 3 2.02337556E-08-2.78235289E-12 3.87213558E+03 4.12376344E+01 4S2XC8H15 THERMC 8H 15 0 0G 300.000 5000.000 1384.000 61 2.38137997E+01 3.29111978E-02-1.11043362E-05 1.70913415E-09-9.85919191E-14 2 1.21766863E+03-9.32787751E+01-6.59887138E-01 8.48568447E-02-5.09516976E-05 3 1.45505436E-08-1.49835714E-12 1.01939871E+04 3.99394662E+01 4PXC2H4-4-1C6H11 THERMC 8H 15 0 0G 300.000 5000.000 1394.000 51 2.37872702E+01 3.34276583E-02-1.12874901E-05 1.73745123E-09-1.00205409E-13 2 1.08869076E+03-9.33752809E+01-1.47916269E+00 9.28229869E-02-6.50277241E-05 3 2.40441101E-08-3.68237376E-12 9.83852486E+03 4.22096426E+01 4C2H5-3-PXC6H10 THERMC 8H 15 0 0G 300.000 5000.000 1394.000 51 2.37872702E+01 3.34276583E-02-1.12874901E-05 1.73745123E-09-1.00205409E-13 2 1.08869076E+03-9.33752809E+01-1.47916269E+00 9.28229869E-02-6.50277241E-05 3 2.40441101E-08-3.68237376E-12 9.83852486E+03 4.22096426E+01 4PXCH2-5-1C7H13 THERMC 8H 15 0 0G 300.000 5000.000 1393.000 61 2.38489634E+01 3.36289665E-02-1.15018377E-05 1.78560400E-09-1.03591617E-13 2 1.85976090E+03-9.46861083E+01-1.58550772E+00 9.19236301E-02-6.27828924E-05 3 2.24798094E-08-3.34342869E-12 1.08545518E+04 4.23931462E+01 4C2H5-4-SAX1C6H10 THERMC 8H 15 0 0G 300.000 5000.000 1390.000 61 2.42081191E+01 3.38318717E-02-1.16844207E-05 1.82584805E-09-1.06410700E-13 2-6.73756265E+03-1.00571831E+02-2.40916821E+00 9.35024117E-02-6.27229925E-05 3 2.17702903E-08-3.12710977E-12 2.82740339E+03 4.33874949E+01 4PX1-4C8H15 THERMC 8H 15 0 0G 300.000 5000.000 1393.000 51 2.38415656E+01 3.31278548E-02-1.11339749E-05 1.70873230E-09-9.83548531E-14 2 2.72459076E+03-9.40576172E+01-1.29094804E+00 9.07950752E-02-6.12886366E-05 3 2.14028049E-08-3.04869302E-12 1.15303877E+04 4.12454961E+01 4PXC2H4-2-1C6H11 THERMC 8H 15 0 0G 300.000 5000.000 1393.000 61 2.39346860E+01 3.34622778E-02-1.14237113E-05 1.77127107E-09-1.02670849E-13 2 9.50665423E+02-9.43797351E+01-1.24548628E+00 9.17390575E-02-6.34283865E-05 3 2.31490754E-08-3.52127185E-12 9.80459419E+03 4.11379259E+01 4C2H5-2-SAX1C6H10 THERMC 8H 15 0 0G 300.000 5000.000 1390.000 61 2.42891711E+01 3.37122823E-02-1.16315869E-05 1.81636653E-09-1.05807770E-13 2-7.24707531E+03-1.00255492E+02-2.21530167E+00 9.40565705E-02-6.45335540E-05 3 2.32048873E-08-3.48210537E-12 2.19966910E+03 4.27901254E+01 4PX1-3C8H15 THERMC 8H 15 0 0G 300.000 5000.000 1393.000 51 2.38415656E+01 3.31278548E-02-1.11339749E-05 1.70873230E-09-9.83548531E-14 2 2.72459076E+03-9.40576172E+01-1.29094804E+00 9.07950752E-02-6.12886366E-05 3 2.14028049E-08-3.04869302E-12 1.15303877E+04 4.12454961E+01 4PXCH2-3-1C7H13 THERMC 8H 15 0 0G 300.000 5000.000 1393.000 61 2.38489634E+01 3.36289665E-02-1.15018377E-05 1.78560400E-09-1.03591617E-13 2 1.85976090E+03-9.46861083E+01-1.58550772E+00 9.19236301E-02-6.27828924E-05 3 2.24798094E-08-3.34342869E-12 1.08545518E+04 4.23931462E+01 4S4XC8H15 THERMC 8H 15 0 0G 300.000 5000.000 1384.000 61 2.38137997E+01 3.29111978E-02-1.11043362E-05 1.70913415E-09-9.85919191E-14 2 1.21766863E+03-9.32787751E+01-6.59887138E-01 8.48568447E-02-5.09516976E-05 3 1.45505436E-08-1.49835714E-12 1.01939871E+04 3.99394662E+01 4CH3-5-SAX1C7H12 THERMC 8H 15 0 0G 300.000 5000.000 1393.000 51 2.38751576E+01 3.40727885E-02-1.16649571E-05 1.81217876E-09-1.05186202E-13 2-6.11559941E+03-9.85086403E+01-2.67781879E+00 9.48369131E-02-6.48578081E-05 3 2.30901615E-08-3.39537347E-12 3.26718344E+03 4.46040310E+01 4C2H3cC6H11 THERMC 8H 14 0 0G 300.000 5000.000 1386.000 11

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2.40766600E+01 3.38603332E-02-1.17790011E-05 1.85017468E-09-1.08237352E-13 2-1.91549047E+04-1.12002714E+02-9.56052193E+00 1.06426402E-01-6.85160306E-05 3 2.05745122E-08-2.22220772E-12-6.99102524E+03 7.05862561E+01 4C8H14-13 THERMC 8H 14 0 0G 300.000 5000.000 1395.000 51 2.37241242E+01 3.15576314E-02-1.07749726E-05 1.67082490E-09-9.68538837E-14 2-9.98249754E+03-9.71766231E+01-3.00851339E+00 9.81509943E-02-7.59830608E-05 3 3.13680350E-08-5.34847442E-12-1.04693012E+03 4.50345202E+01 4CH2-3-1C7H12 THERMC 8H 14 0 0G 300.000 5000.000 1397.000 51 2.41477781E+01 3.11799754E-02-1.06396183E-05 1.64907793E-09-9.55597593E-14 2-1.01271161E+04-1.00001481E+02-2.75518024E+00 9.97014648E-02-7.94484008E-05 3 3.37634510E-08-5.89540016E-12-1.28098693E+03 4.25884149E+01 4PXCH2-2-C6H13 THERMC 7H 15 0 0G 300.000 5000.000 1391.000 61 2.17822845E+01 3.29533278E-02-1.12931731E-05 1.75545419E-09-1.01930294E-13 2-9.60289908E+03-8.50929700E+01-1.11072724E+00 8.33824758E-02-5.34420875E-05 3 1.77630167E-08-2.44822217E-12-1.27088747E+03 3.90661622E+01 4CH3-2-SXC6H12 THERMC 7H 15 0 0G 300.000 5000.000 1386.000 61 2.14812578E+01 3.28090626E-02-1.11611482E-05 1.72676376E-09-9.99477532E-14 2-1.08999357E+04-8.25476276E+01-6.56081502E-01 7.82943541E-02-4.44575036E-05 3 1.16720692E-08-1.02741026E-12-2.58196996E+03 3.85654526E+01 4CH3cC6H11 7/28/ 9 THERMC 7H 14 0 0G 300.000 5000.000 1381.000 11 2.20212024E+01 3.32076617E-02-1.15857904E-05 1.82324838E-09-1.06797389E-13 2-3.07694299E+04-1.03212094E+02-8.90848849E+00 9.69226774E-02-5.76085502E-05 3 1.48743771E-08-1.11357718E-12-1.92643459E+04 6.57804644E+01 4CH3-2-1C6H11 THERMC 7H 14 0 0G 300.000 5000.000 1392.000 51 2.10362326E+01 3.12251826E-02-1.06455286E-05 1.64909068E-09-9.55267368E-14 2-2.00231696E+04-8.27625653E+01-8.12686345E-01 8.00476466E-02-5.21693265E-05 3 1.77322031E-08-2.50122983E-12-1.21587692E+04 3.54576163E+01 4C7H14-2 THERMC 7H 14 0 0G 300.000 5000.000 1390.000 51 2.06192047E+01 3.14852991E-02-1.07162057E-05 1.65827662E-09-9.59911785E-14 2-1.96713162E+04-8.00526432E+01-1.16533279E+00 7.90439806E-02-4.96101666E-05 3 1.58569009E-08-2.05346433E-12-1.17362359E+04 3.81864025E+01 4CH3-5-1C6H11 THERMC 7H 14 0 0G 300.000 5000.000 1382.000 01 2.18601585E+01 3.11115629E-02-1.03007273E-05 1.56605235E-09-8.95886892E-14 2-1.91502440E+04-8.86266735E+01-1.81993363E+00 8.02531590E-02-4.55217939E-05 3 1.10708678E-08-6.52142898E-13-1.04646110E+04 4.04822850E+01 4CH3-4-1C6H11 THERMC 7H 14 0 0G 300.000 5000.000 1382.000 01 2.18601585E+01 3.11115629E-02-1.03007273E-05 1.56605235E-09-8.95886892E-14 2-1.91502440E+04-8.86266735E+01-1.81993363E+00 8.02531590E-02-4.55217939E-05 3 1.10708678E-08-6.52142898E-13-1.04646110E+04 4.04822850E+01 4CH3-3-1C6H11 THERMC 7H 14 0 0G 300.000 5000.000 1394.000 51 2.10162203E+01 3.13915116E-02-1.07345439E-05 1.66617205E-09-9.66469193E-14 2-1.89384397E+04-8.33050873E+01-2.25817657E+00 8.50428554E-02-5.83805656E-05 3 2.11450254E-08-3.19349124E-12-1.07287373E+04 4.20387188E+01 4 PXCH2cC6H11 THERMC 7H 13 0 0G 300.000 5000.000 1380.000 11 2.15891769E+01 3.10769683E-02-1.08617643E-05 1.71135795E-09-1.00327357E-13 2-5.69706332E+03-9.84332088E+01-8.11266239E+00 9.22537730E-02-5.49738860E-05 3 1.41482855E-08-1.03789405E-12 5.34431072E+03 6.38409031E+01 4CH3S2XcC6H10 THERMC 7H 13 0 0G 300.000 5000.000 2030.000 11 1.73196581E+01 3.61144629E-02-1.30438584E-05 2.10911191E-09-1.26098895E-13 2-4.74431787E+03-7.17669971E+01-8.53970232E+00 9.19151844E-02-5.46389770E-05 3 1.44889205E-08-1.27842414E-12 4.14949461E+03 6.79730355E+01 4CH3S3XcC6H10 THERMC 7H 13 0 0G 300.000 5000.000 2030.000 11 1.73196581E+01 3.61144629E-02-1.30438584E-05 2.10911191E-09-1.26098895E-13 2-4.74431787E+03-7.17669971E+01-8.53970232E+00 9.19151844E-02-5.46389770E-05 3 1.44889205E-08-1.27842414E-12 4.14949461E+03 6.79730355E+01 4CH3S4XcC6H10 THERMC 7H 13 0 0G 300.000 5000.000 2030.000 11 1.73196581E+01 3.61144629E-02-1.30438584E-05 2.10911191E-09-1.26098895E-13 2-4.74431787E+03-7.24615115E+01-8.53970232E+00 9.19151844E-02-5.46389770E-05 3 1.44889205E-08-1.27842414E-12 4.14949461E+03 6.72785212E+01 4CH3TXcC6H10 THERGC 7H 13 0 0G 300.000 5000.000 1000.000 11 0.18264200E+02 0.33935841E-01-0.11143179E-04 0.17356121E-08-0.10525111E-12 2-0.39196152E+04-0.78273026E+02-0.72196436E+01 0.95703848E-01-0.67153109E-04 3 0.26673289E-07-0.53246591E-11 0.41596631E+04 0.56992382E+02 4CH3-2-PXC6H10 THERMC 7H 13 0 0G 300.000 5000.000 1388.000 61 2.09220127E+01 2.89165731E-02-9.97311349E-06 1.55691982E-09-9.06736394E-14 2 4.83003842E+03-7.99798612E+01 1.14306322E-01 7.47238881E-02-4.84643316E-05 3 1.63867200E-08-2.31983987E-12 1.24316042E+04 3.29236560E+01 4 PX7-2C7H13 THERGC 7H 13 0 0G 300.000 5000.000 1000.000 51 0.19699223E+02 0.27305672E-01-0.77966097E-05 0.11003983E-08-0.62440192E-13 2 0.65118008E+04-0.73263214E+02-0.65700984E+00 0.80941029E-01-0.64745480E-04 3 0.32671579E-07-0.79607354E-11 0.12720174E+05 0.33642590E+02 4

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CH3-3-PXC6H10 THERGC 7H 13 0 0G 300.000 5000.000 1000.000 51 0.20434275E+02 0.28709512E-01-0.86311356E-05 0.12619490E-08-0.73238819E-13 2 0.72034141E+04-0.77629128E+02-0.92534524E+00 0.87751038E-01-0.72554365E-04 3 0.35451780E-07-0.80221767E-11 0.13392346E+05 0.33428608E+02 4SXC7H13 THERMC 7H 13 0 0G 300.000 5000.000 1383.000 51 2.05321062E+01 2.85988588E-02-9.64125534E-06 1.48314293E-09-8.55245930E-14 2 5.35259833E+03-7.70635568E+01-3.37870970E-01 7.22549356E-02-4.22499105E-05 3 1.14646497E-08-1.05306924E-12 1.30682289E+04 3.67608087E+01 4CH3-4-PXC6H10 THERMC 7H 13 0 0G 300.000 5000.000 1372.000 51 0.19870842E+02 0.27474349E-01-0.79033116E-05 0.11206311E-08-0.63747130E-13 2 0.73440508E+04-0.74796814E+02-0.19447165E+01 0.87152414E-01-0.72473493E-04 3 0.36236059E-07-0.84681082E-11 0.13745986E+05 0.38902706E+02 4PXCH2-5-1C6H11 THERMC 7H 13 0 0G 300.000 5000.000 1393.000 51 2.06259016E+01 2.92698219E-02-1.00238722E-05 1.55746681E-09-9.04079324E-14 2 6.36710451E+03-7.88223305E+01-1.37027715E+00 7.98095213E-02-5.47529029E-05 3 1.97898480E-08-2.98365673E-12 1.41467608E+04 3.97040026E+01 4SAXC7H13 THERMC 7H 13 0 0G 300.000 5000.000 1389.000 51 2.09278134E+01 2.92841022E-02-1.00899640E-05 1.57425554E-09-9.16505991E-14 2-1.41296217E+03-8.39475707E+01-1.66945935E+00 7.93202117E-02-5.20231516E-05 3 1.74804211E-08-2.40912996E-12 6.75927466E+03 3.84730831E+01 4CH3-4-SAXC6H10 THERMC 7H 13 0 0G 300.000 5000.000 1389.000 51 2.10132200E+01 2.94228712E-02-1.01841135E-05 1.59373387E-09-9.29770628E-14 2-2.24031971E+03-8.48627601E+01-2.11469221E+00 8.10100879E-02-5.40865120E-05 3 1.86777907E-08-2.67404872E-12 6.10818900E+03 4.03360229E+01 4CH3-5-SAXC6H10 THERMC 7H 13 0 0G 300.000 5000.000 1389.000 51 2.10132200E+01 2.94228712E-02-1.01841135E-05 1.59373387E-09-9.29770628E-14 2-2.24031971E+03-8.48627601E+01-2.11469221E+00 8.10100879E-02-5.40865120E-05 3 1.86777907E-08-2.67404872E-12 6.10818900E+03 4.03360229E+01 4SAX4-2C7H13 THERMC 7H 13 0 0G 300.000 5000.000 1387.000 51 2.04541505E+01 2.97101722E-02-1.02420666E-05 1.59852142E-09-9.30843790E-14 2-2.75727192E+03-8.06405113E+01-1.13710574E+00 7.58042679E-02-4.68370077E-05 3 1.44623571E-08-1.78599972E-12 5.23705953E+03 3.69625669E+01 4CH3-2-SAXC6H10 THERMC 7H 13 0 0G 300.000 5000.000 1388.000 51 2.09477838E+01 2.93621266E-02-1.01370670E-05 1.58364430E-09-9.22775724E-14 2-3.14416352E+03-8.37983225E+01-9.85040654E-01 7.76868178E-02-5.06248797E-05 3 1.70538646E-08-2.38473467E-12 4.84477746E+03 3.51631562E+01 4CH3-3-TAXC6H10 THERMC 7H 13 0 0G 300.000 5000.000 1364.000 51 2.29640181E+01 2.88692811E-02-1.02474223E-05 1.63090090E-09-9.62703761E-14 2-6.21412982E+03-8.64294933E+01-1.12039967E-01 6.99304973E-02-3.27761585E-05 3 4.29402835E-09 5.46590360E-13 3.21007174E+03 4.22783263E+01 4PAXCH2-2-1C6H11 THERMC 7H 13 0 0G 300.000 5000.000 1391.000 51 2.17766351E+01 2.86181886E-02-9.87111903E-06 1.54112173E-09-8.97595370E-14 2-1.99718016E+03-8.76034176E+01-1.62610014E+00 8.40491807E-02-6.12141716E-05 3 2.37211569E-08-3.84406670E-12 6.14269623E+03 3.79624450E+01 4PX1-3C7H13 THERMC 7H 13 0 0G 300.000 5000.000 1392.000 51 2.02595343E+01 2.94019199E-02-1.00312524E-05 1.55475333E-09-9.00969885E-14 2 5.42336436E+03-7.56005591E+01-1.28816625E+00 7.82039641E-02-5.22552162E-05 3 1.82427873E-08-2.64174309E-12 1.31025026E+04 4.07391378E+01 4 PXCH2-3-1C6H11 THERMC 7H 13 0 0G 300.000 5000.000 1372.000 51 2.27491440E+01 2.87965024E-02-1.01621995E-05 1.61104765E-09-9.48402127E-14 2 3.07726861E+03-8.13859454E+01 5.10706957E-02 7.29892538E-02-4.04949522E-05 3 1.00132226E-08-8.10665150E-13 1.19909231E+04 4.39028581E+01 4PXC2H4-2-1C5H9 THERMC 7H 13 0 0G 300.000 5000.000 1393.000 51 2.06948594E+01 2.91191996E-02-9.95158523E-06 1.54406813E-09-8.95422313E-14 2 5.06297398E+03-7.84167254E+01-9.36837042E-01 7.92075229E-02-5.47954719E-05 3 2.00971985E-08-3.08368620E-12 1.26802384E+04 3.80172214E+01 4C2H5-2-SAX1C5H9 THERMC 7H 13 0 0G 300.000 5000.000 1389.000 51 2.10642728E+01 2.93146314E-02-1.01320735E-05 1.58405179E-09-9.23493483E-14 2-3.13965163E+03-8.43685273E+01-1.74716015E+00 8.06991717E-02-5.45801324E-05 3 1.92864134E-08-2.84516235E-12 5.05441959E+03 3.89554996E+01 4S3XC7H13 THERMC 7H 13 0 0G 300.000 5000.000 1383.000 51 2.05321062E+01 2.85988588E-02-9.64125534E-06 1.48314293E-09-8.55245930E-14 2 5.35259833E+03-7.70635568E+01-3.37870970E-01 7.22549356E-02-4.22499105E-05 3 1.14646497E-08-1.05306924E-12 1.30682289E+04 3.67608087E+01 4C7H12-13 THERMC 7H 12 0 0G 300.000 5000.000 1396.000 41 2.04738548E+01 2.72296089E-02-9.30925537E-06 1.44473680E-09-8.37944303E-14 2-5.86538097E+03-8.11538572E+01-2.71194502E+00 8.56731980E-02-6.74310031E-05 3 2.83660331E-08-4.92153488E-12 1.83054830E+03 4.19697998E+01 4C7H12-16 THERMC 7H 12 0 0G 300.000 5000.000 1394.000 41 1.99811850E+01 2.73256602E-02-9.27589536E-06 1.43298085E-09-8.28566088E-14 2-2.37987907E+03-7.80467168E+01-1.97047303E+00 7.90571540E-02-5.62070324E-05 3

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2.09665248E-08-3.22821096E-12 5.20521691E+03 3.96986375E+01 4CH2cC6H10 THERMC 7H 12 0 0G 300.000 5000.000 1383.000 01 2.09534670E+01 2.93618828E-02-1.02414336E-05 1.61157034E-09-9.43983146E-14 2-1.57131372E+04-9.66590731E+01-8.78091682E+00 9.29268013E-02-5.91790181E-05 3 1.73250617E-08-1.77258628E-12-4.90305383E+03 6.49507020E+01 4CH2-3-1C6H10 THERMC 7H 12 0 0G 300.000 5000.000 1397.000 41 2.09347417E+01 2.68080485E-02-9.15645164E-06 1.42005837E-09-8.23222168E-14 2-6.02782276E+03-8.41970128E+01-2.50244325E+00 8.73984147E-02-7.11093644E-05 3 3.08712003E-08-5.48966682E-12 1.60346805E+03 3.97298678E+01 4cC6H12 THERGC 6H 12 0 0G 300.000 5000.000 1375.000 01 0.10220857E+02 0.41419212E-01-0.16003041E-04 0.27945710E-08-0.18346064E-12 2-0.21665023E+05-0.38751984E+02-0.80989399E+01 0.82196921E-01-0.44530218E-04 3 0.80734237E-08 0.56723105E-12-0.15694874E+05 0.59335274E+02 4cC6H11O2 thermC 6H 11O 2 0G 300.000 5000.000 1379.000 21 2.23723502E+01 2.76799389E-02-9.74217376E-06 1.54194767E-09-9.06767646E-14 2-2.25043028E+04-9.84390954E+01-4.91663898E+00 8.36156703E-02-4.98338842E-05 3 1.27483629E-08-9.18573704E-13-1.23181790E+04 5.07734668E+01 4cC6H10O2H-2 thermC 6H 11O 2 0G 300.000 5000.000 1674.000 31 2.08646979e+01 2.96341739e-02-1.07902024e-05 1.75531891e-09-1.05423919e-13 2-1.46988749e+04-8.61399090e+01-5.91891989e+00 8.90964037e-02-5.70299093e-05 3 1.65056839e-08-1.68121138e-12-5.68907646e+03 5.79514171e+01 4SOOcC6O2H thermC 6H 11O 4 0g 300.000 5000.000 1386.000 41 2.81643825e+01 2.70787755e-02-9.55221198e-06 1.51423647e-09-8.91457979e-14 2-3.68750235e+04-1.23417034e+02-3.28956238e+00 9.63507262e-02-6.55056629e-05 3 2.09993056e-08-2.51428587e-12-2.56520552e+04 4.68029573e+01 4SOOcC6O thermC 6H 10O 3 0g 300.000 5000.000 1381.000 31 2.65003458e+01 2.41045942e-02-8.59208816e-06 1.37146122e-09-8.11269335e-14 2-5.31869893e+04-1.18658969e+02-6.33045850e+00 9.86107916e-02-7.17944768e-05 3 2.51724396e-08-3.43846137e-12-4.16778327e+04 5.82590313e+01 4CH3-2-1C5H9 THERMC 6H 12 0 0G 300.000 5000.000 1391.000 41 1.77919314E+01 2.68882974E-02-9.17597563E-06 1.42232776E-09-8.24250741E-14 2-1.59089099E+04-6.67740651E+01-5.11775167E-01 6.75515839E-02-4.35931315E-05 3 1.47174635E-08-2.07208823E-12-9.28196280E+03 3.23726338E+01 4PXCH2-3-1C5H9 THERMC 6H 11 0 0G 300.000 5000.000 1394.000 41 1.73861820E+01 2.48639479E-02-8.51628366E-06 1.32329621E-09-7.68158066E-14 2 1.02276993E+04-6.28047958E+01-1.18772130E+00 6.79720472E-02-4.72509497E-05 3 1.74232687E-08-2.68819423E-12 1.67610565E+04 3.71392873E+01 4PX1-3C6H11 THERMC 6H 11 0 0G 300.000 5000.000 1392.000 41 1.70133131E+01 2.50666461E-02-8.56223877E-06 1.32807194E-09-7.69999372E-14 2 9.53859681E+03-5.96004483E+01-9.77623832E-01 6.56664597E-02-4.36212067E-05 3 1.51941737E-08-2.20544154E-12 1.59778322E+04 3.76093516E+01 4 PAXCH2-2-1C5H9 THERMC 6H 11 0 0G 300.000 5000.000 1390.000 41 1.85995911E+01 2.41597745E-02-8.34657434E-06 1.30450610E-09-7.60357158E-14 2 2.08835345E+03-7.19953564E+01-1.29812072E+00 7.13004979E-02-5.21275056E-05 3 2.03174263E-08-3.31747085E-12 9.01887311E+03 3.47791126E+01 4PX6-2C6H11 THERMC 6H 11 0 0G 300.000 5000.000 1390.000 41 1.69431052E+01 2.50224953E-02-8.52515321E-06 1.32009254E-09-7.64493285E-14 2 9.51557475E+03-5.92876355E+01-1.06006804E-01 6.20508067E-02-3.86460745E-05 3 1.22632255E-08-1.57992990E-12 1.57546498E+04 3.33335228E+01 4PXC2H4-2-1C4H7 THERMC 6H 11 0 0G 300.000 5000.000 1393.000 41 1.74696097E+01 2.47603107E-02-8.47337330E-06 1.31585917E-09-7.63530673E-14 2 9.16905331E+03-6.25388119E+01-6.98169480E-01 6.69899401E-02-4.66160843E-05 3 1.73166629E-08-2.70423108E-12 1.55662915E+04 3.52195150E+01 4CH3S3XcC5H8 THERMC 6H 11 0 0G 300.000 5000.000 1396.000 11 1.57570715E+01 2.74323411E-02-9.38652970E-06 1.45781968E-09-8.46055825E-14 2 2.59239941E+03-6.38756773E+01-7.37988965E+00 8.04871317E-02-5.54172422E-05 3 1.94406677E-08-2.75597440E-12 1.06959378E+04 6.06843985E+01 4C6H10-15 THERGC 6H 10 0 0G 300.000 5000.000 1000.000 31 0.14503727E+02 0.24833459E-01-0.81029521E-05 0.12552318E-08-0.75770282E-13 2 0.30736973E+04-0.49005455E+02-0.24200758E+00 0.58466058E-01-0.31482588E-04 3 0.44372781E-08 0.12185639E-11 0.77419678E+04 0.29527431E+02 4CH2-3-1C5H8 THERMC 6H 10 0 0G 300.000 5000.000 1368.000 41 2.08164779E+01 2.61802805E-02-1.05807689E-05 1.81995338E-09-1.12948414E-13 2-1.72782404E+04-8.71589863E+01 5.69172042E+00 3.48842513E-02 9.72853338E-06 3-1.89099781E-08 5.10709779E-12-8.91498049E+03 4.26762777E+00 4C2H3-2-1C4H7 THERMC 6H 10 0 0G 300.000 5000.000 1507.000 41 3.50026565E+01 1.26982072E-02-5.41673513E-06 9.68557965E-10-6.18633170E-14 2-1.38402379E+04-1.68320743E+02 1.66559914E+01-6.41348045E-03 8.44670056E-05 3-7.11357406E-08 1.73477496E-11-1.12267749E+03-4.75159404E+01 4SAXcC6H9 7/28/ CBSQB3C 6H 9 0 0G 300.000 5000.000 1381.000 31 1.71127777E+01 2.15146082E-02-7.60951916E-06 1.20823796E-09-7.12063847E-14 2

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5.37552038E+03-7.25511504E+01-5.86858096E+00 7.38153354E-02-5.33135498E-05 3 1.95943368E-08-2.95964976E-12 1.35477481E+04 5.14569861E+01 4CH2-3-SAXC5H7 THERMC 6H 9 0 0G 300.000 5000.000 1387.000 01 0.15453198E+02 0.20629594E-01-0.59791473E-05 0.85140783E-09-0.48519297E-13 2 0.15290584E+05-0.54684189E+02-0.51590270E+00 0.62356237E-01-0.41277021E-04 3 0.10009667E-07 0.34100514E-12 0.19794854E+05 0.28398617E+02 4SAXC6H9-13 7/28/ THERGAC 6H 9 0 0G 300.000 5000.000 1000.000 31 0.15358247E+02 0.20693155E-01-0.59994659E-05 0.85480245E-09-0.48748477E-13 2 0.15161465E+05-0.54077339E+02 0.25462273E+00 0.55271581E-01-0.26340422E-04 3-0.24897933E-08 0.41639418E-11 0.19749807E+05 0.25908545E+02 4SAXC6H9-15 7/28/ THERGAC 6H 9 0 0G 300.000 5000.000 1000.000 31 0.15256401E+02 0.20388614E-01-0.58422179E-05 0.82767110E-09-0.47138766E-13 2 0.18858254E+05-0.52082283E+02 0.14774045E+00 0.56650963E-01-0.36434601E-04 3 0.11938017E-07-0.17176402E-11 0.23589717E+05 0.28032665E+02 4cC6H8-13 CBSQB3C 6H 8 0 0G 300.000 5000.000 1374.000 01 1.80507969E+01 1.97853401E-02-7.09476605E-06 1.13690126E-09-6.74331128E-14 2 5.44317533E+02-8.38058116E+01-9.28596255E+00 7.90151285E-02-5.35608478E-05 3 1.65154855E-08-1.81087381E-12 1.03774749E+04 6.44511975E+01 4C6H8-135 THERGAC 6H 8 0 0G 300.000 5000.000 1000.000 01 0.14588271E+02 0.20591060E-01-0.68627319E-05 0.10799328E-08-0.65937700E-13 2 0.13620316E+05-0.51127090E+02-0.20058694E+01 0.67525916E-01-0.49212373E-04 3 0.12360685E-07 0.65008556E-12 0.17900186E+05 0.33801884E+02 4SAXcC6H7 7/31/ 9 THERMC 6H 7 0 0G 300.000 5000.000 1394.000 01 1.78036596E+01 1.65539606E-02-5.77070866E-06 9.07479155E-10-5.31246125E-14 2 1.99875228E+04-7.61002283E+01-3.08823190E+00 7.28411738E-02-6.56191791E-05 3 3.02958751E-08-5.58316050E-12 2.65398733E+04 3.35252593E+01 4PXCH2-2-C4H9 THERMC 5H 11 0 0G 300.000 5000.000 1389.000 41 1.53818750E+01 2.41141042E-02-8.27847584E-06 1.28831856E-09-7.48649188E-14 2-1.80773229E+03-5.36019870E+01-5.92409393E-01 5.86734947E-02-3.65981110E-05 3 1.18412541E-08-1.59845819E-12 4.09493622E+03 3.33003260E+01 4CH3-2-1C4H7 THERMC 5H 10 0 0G 300.000 5000.000 1391.000 31 1.45614087E+01 2.25370538E-02-7.70100060E-06 1.19467870E-09-6.92704808E-14 2-1.13978350E+04-5.08659004E+01-2.76630601E-01 5.53539280E-02-3.54499620E-05 3 1.19626854E-08-1.69878242E-12-5.99285596E+03 2.95904532E+01 4PX5-2C5H9 THERGC 5H 9 0 0G 300.000 5000.000 1000.000 31 0.14732062E+02 0.16907906E-01-0.44439362E-05 0.58846739E-09-0.31853091E-13 2 0.14033660E+05-0.50276833E+02-0.63068593E+00 0.58983412E-01-0.53108502E-04 3 0.30802898E-07-0.82889589E-11 0.18677992E+05 0.30094849E+02 4PAXCH2-2-1C4H7 THERMC 5H 9 0 0G 300.000 5000.000 1390.000 31 1.53933440E+01 1.97641799E-02-6.85171966E-06 1.07332863E-09-6.26600573E-14 2 6.58887165E+03-5.62238925E+01-9.45637832E-01 5.85062748E-02-4.30091305E-05 3 1.69151825E-08-2.79441922E-12 1.22921040E+04 3.14683316E+01 4CH3-2-PXC4H6 THERMC 5H 9 0 0G 300.000 5000.000 1391.000 31 1.41324788E+01 2.04049427E-02-6.97672248E-06 1.08277127E-09-6.28002919E-14 2 1.36730314E+04-4.61058299E+01 5.16043334E-01 5.06942079E-02-3.28148436E-05 3 1.12295970E-08-1.62046694E-12 1.86163409E+04 2.76661497E+01 4CH3-2-C4H5-13 THERMC 5H 8 0 0G 300.000 5000.000 1400.000 11 1.41556174E+01 1.81480914E-02-6.08112534E-06 9.30933623E-10-5.34766993E-14 2 2.75150666E+03-5.04830683E+01-1.29614747E+00 6.00087837E-02-5.08075796E-05 3 2.29593112E-08-4.20160882E-12 7.57617199E+03 3.05152312E+01 4C2H3cC3H5 THERMC 5H 8 0 0G 300.000 5000.000 1393.000 21 0.11493615E+02 0.23722686E-01-0.87549961E-05 0.14807544E-08-0.95075308E-13 2 0.10595402E+05-0.37641369E+02-0.25485852E+01 0.59369225E-01-0.37634891E-04 3 0.79575386E-08 0.68442067E-12 0.14665869E+05 0.35798321E+02 4PAXCH2-2-C4H5 THERMC 5H 7 0 0G 300.000 5000.000 1400.000 11 1.48523478E+01 1.55764392E-02-5.31690304E-06 8.24223820E-10-4.77657150E-14 2 2.08076725E+04-5.50502701E+01-2.02197006E+00 6.36290064E-02-5.92705516E-05 3 2.85610470E-08-5.45166203E-12 2.58640508E+04 3.26120639E+01 4SAXC4H7 THERMC 4H 7 0 0G 300.000 5000.000 1385.000 21 0.10085754E+02 0.15629929E-01-0.44258954E-05 0.62146094E-09-0.35168899E-13 2 0.11044441E+05-0.28420502E+02 0.47701374E+00 0.36144733E-01-0.16311067E-04 3-0.15756466E-09 0.17294161E-11 0.14199343E+05 0.23200636E+02 4CH3cC6H10OO C 7H 13O 2 G 0300.00 5000.00 1000.00 1 0.44564449E+02 0.36581573E-02-0.32039978E-06 0.22191211E-10-0.10298950E-14 2-0.33406520E+05-0.22203607E+03-0.47220221E+01 0.95770456E-01-0.50854534E-04 3 0.83985761E-08-0.67085703E-12-0.15291613E+05 0.48952888E+02 4CH3cC6H9OOH C 7H 13O 2 G 0300.00 5000.00 1000.00 1 0.44841118E+02 0.31699466E-02-0.25062224E-06 0.17362844E-10-0.86725946E-15 2-0.27139094E+05-0.22027774E+03-0.31772075E+01 0.92551045E-01-0.49311962E-04 3 0.87457908E-08-0.10310272E-11-0.94336104E+04 0.43918724E+02 4C5H84CH3CHO C 7H 12O 1 G 0300.00 5000.00 1000.00 1

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0.14875959E+02 0.37060607E-01-0.12904154E-04 0.20943598E-08-0.13064278E-12 2-0.25230881E+05-0.44574234E+02 0.71522641E+00 0.74433669E-01-0.45037883E-04 3 0.10715446E-07 0.14749645E-12-0.21256334E+05 0.28995214E+02 4CH3cC6H9O3 C 7H 12O 3 G 0300.00 5000.00 1000.00 1-0.29956219E+01 0.77788912E-01-0.33610468E-04 0.63483108E-08-0.44055634E-12 2-0.42656914E+05 0.53009617E+02 0.83830953E+00 0.97128846E-01-0.73222240E-04 3 0.21538131E-07 0.66939537E-12-0.46976332E+05 0.21650946E+02 4C2H5cC6H10OO C 8H 15O 2 G 0300.00 5000.00 1000.00 1 0.48390335E+02 0.63745873E-02-0.66195327E-06 0.30534877E-10-0.27478303E-16 2-0.37336262E+05-0.24093268E+03-0.51311150E+01 0.10904607E+00-0.61482446E-04 3 0.13679061E-07-0.19804252E-11-0.17893109E+05 0.52464756E+02 4C3H7cC6H10OO C 9H 17O 2 G 0300.00 5000.00 1000.00 1 0.51807102E+02 0.98310728E-02-0.14203276E-05 0.12134307E-09-0.50157196E-14 2-0.41380148E+05-0.25756390E+03-0.49738126E+01 0.11840770E+00-0.62742401E-04 3 0.96386152E-08-0.60618972E-16-0.20827170E+05 0.53575504E+02 4C4H9cC6H10OO C 10H 19O 2 G 0300.00 5000.00 1000.00 1 0.55172771E+02 0.13396467E-01-0.22371123E-05 0.21633957E-09-0.98072643E-14 2-0.45408059E+05-0.27392096E+03-0.53839135E+01 0.13170670E+00-0.73460731E-04 3 0.15035617E-07-0.13575290E-11-0.23700557E+05 0.57088551E+02 4C2H5cC6H9OOH C 8H 15O 2 G 0300.00 5000.00 1000.00 1 0.48590046E+02 0.60204603E-02-0.67760845E-06 0.51237702E-10-0.21874484E-14 2-0.31036475E+05-0.23874222E+03-0.35223992E+01 0.10537495E+00-0.58834590E-04 3 0.12904792E-07-0.19380790E-11-0.12041825E+05 0.47161278E+02 4C3H7cC6H9OOH C 9H 17O 2 G 0300.00 5000.00 1000.00 1 0.52191555E+02 0.91444543E-02-0.12444326E-05 0.10058748E-09-0.39698901E-14 2-0.35152227E+05-0.25639771E+03-0.38095932E+01 0.11782297E+00-0.67514855E-04 3 0.16274914E-07-0.25810088E-11-0.14928375E+05 0.50154041E+02 4C4H9cC6H9OOH C 10H 19O 2 G 0300.00 5000.00 1000.00 1 0.55660492E+02 0.12519416E-01-0.19501801E-05 0.17203522E-09-0.69882382E-14 2-0.39220617E+05-0.27332840E+03-0.36330729E+01 0.12703760E+00-0.68393369E-04 3 0.11832817E-07-0.45367098E-12-0.17864277E+05 0.51185207E+02 4C5H84C2H5CHO C 8H 14O 1 G 0300.00 5000.00 1000.00 1 0.16578201E+02 0.43512505E-01-0.15200258E-04 0.24731912E-08-0.15456682E-12 2-0.28342535E+05-0.51681839E+02 0.73526967E+00 0.84652081E-01-0.48065329E-04 3 0.80931271E-08 0.17627975E-11-0.23902824E+05 0.30697563E+02 4C5H84C3H7CHO C 9H 16O 1 G 0300.00 5000.00 1000.00 1 0.18129267E+02 0.50209023E-01-0.17608880E-04 0.28730029E-08-0.17989249E-12 2-0.31664016E+05-0.57938629E+02 0.39749438E+00 0.97342864E-01-0.57002300E-04 3 0.11333920E-07 0.13170921E-11-0.26782652E+05 0.33916439E+02 4C5H84C4H9CHO C 10H 18O 1 G 0300.00 5000.00 1000.00 1 0.19824528E+02 0.56665860E-01-0.19897714E-04 0.32482621E-08-0.20341676E-12 2-0.35044215E+05-0.65004570E+02 0.20823452E+00 0.10900034E+00-0.63452484E-04 3 0.12092514E-07 0.17483480E-11-0.29678316E+05 0.36506870E+02 4C2H5cC6H9O3 C 8H 14O 3 G 0300.00 5000.00 1000.00 1-0.12872863E+01 0.84054507E-01-0.35669174E-04 0.66528787E-08-0.45759035E-12 2-0.45743164E+05 0.45951439E+02 0.65405905E+00 0.10876510E+00-0.79651792E-04 3 0.22301970E-07 0.10913678E-11-0.49600996E+05 0.24218222E+02 4C3H7cC6H9O3 C 9H 16O 3 G 0300.00 5000.00 1000.00 1 0.39213735E+00 0.90407036E-01-0.37802143E-04 0.69783201E-08-0.47648387E-12 2-0.49095559E+05 0.39037399E+02 0.31431994E+00 0.12146872E+00-0.88617970E-04 3 0.25571527E-07 0.63515675E-12-0.52480602E+05 0.27445528E+02 4C4H9cC6H9O3 C 10H 18O 3 G 0300.00 5000.00 1000.00 1 0.22187493E+01 0.96529841E-01-0.39831171E-04 0.72845601E-08-0.49409560E-12 2-0.52510574E+05 0.31289825E+02 0.11985587E+00 0.13316716E+00-0.95181655E-04 3 0.26460496E-07 0.10139364E-11-0.55375770E+05 0.30057398E+02 4C6H5C4H9 C 10H 14 0 0G 300.000 5000.000 1395.000 41 2.67352334E+01 3.43477266E-02-1.17087252E-05 1.81434544E-09-1.05143951E-13 2-1.51216286E+04-1.18171023E+02-6.22856223E+00 1.13691752E-01-8.50361112E-05 3 3.27496505E-08-5.12339478E-12-3.97172741E+03 5.79294597E+01 4C6H5C2H5 C 8H 10 0 0G 300.000 5000.000 1396.000 21 2.02158866E+01 2.57181400E-02-8.78778587E-06 1.36387819E-09-7.91252430E-14 2-6.87601990E+03-8.53188987E+01-5.70126210E+00 8.90606644E-02-6.84365242E-05 3 2.70624855E-08-4.33907755E-12 1.79229957E+03 5.27926555E+01 4C6H5C3H7 C 9H 120 00 0G 300.00 3000.00 1000.00 1 0.19564560E+02 0.3371875E-01-0.11279970E-04 0.17806490E-08-0.10900860E-12 2-0.86688460E+04 -0.7905852E+02-0.42383000E+01 0.90064150E-01-0.53314080E-04 3 0.98838910E-08 0.1259661E-11-0.13268630E+04 0.46994210E+02 4C6H5CHCH3 4/ 3/ 9 THERMC 8H 9 0 0G 300.000 5000.000 1395.000 11 2.03767475E+01 2.34923061E-02-8.02742753E-06 1.24595589E-09-7.22895395E-14 2 1.07287463E+04-8.69308644E+01-3.62245458E+00 8.22327387E-02-6.34562719E-05 3 2.51893798E-08-4.05353192E-12 1.87480811E+04 4.09318172E+01 4

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C6H5CCH2 4/ 3/ 9 THERMC 8H 7 0 0G 300.000 5000.000 1387.000 11 1.92154972E+01 2.02185937E-02-7.07970746E-06 1.11666465E-09-6.55073301E-14 2 2.44567929E+04-8.09621525E+01-1.75677703E+00 6.93776528E-02-5.15140526E-05 3 1.96075933E-08-3.05640961E-12 3.17432364E+04 3.16482133E+01 4C6H5CHCH 4/ 3/ 9 THERMC 8H 7 0 0G 300.000 5000.000 1397.000 11 1.90927875E+01 1.98909822E-02-6.86981799E-06 1.07370754E-09-6.25902921E-14 2 3.82661147E+04-7.72000251E+01-3.64383962E+00 7.85604460E-02-6.60358335E-05 3 2.85738243E-08-4.98068485E-12 4.55975302E+04 4.29246209E+01 4C6H4C2H3 MAR94 C 8H 7 0 0G 300.000 5000. 1394. 1 1.74540862E 01 2.22040686E-02-9.33350484E-06 1.73528698E-09-1.13685613E-13 2 3.87604904E 04-6.90454166E 01-5.18004315E 00 8.45709724E-02-7.57339260E-05 3 3.38554022E-08-6.01465106E-12 4.55621698E 04 4.89682087E+01 4C6H5CH2CH2 4/ 7/ 9 C 8H 9 0 0G 300.000 5000.000 1397.000 11 1.97367479E+01 2.34359910E-02-7.88460514E-06 1.21151657E-09-6.98141943E-14 2 1.82775793E+04-7.90373183E+01-5.03883577E+00 8.49439879E-02-6.65114973E-05 3 2.66531641E-08-4.29645325E-12 2.64218438E+04 5.25744447E+01 4C6H5C2H3 HW /94C 8H 8 0 0G 300.000 3000.000 1 0.11303213E+02 0.33709887E-01-0.13208885E-04 0.21140962E-08-0.87311377E-13 2 0.11725388E+05-0.34737919E+02-0.38678493E+01 0.67947865E-01-0.25230333E-04 3-0.18017145E-07 0.12998470E-10 0.16200269E+05 0.45271770E+02 4C6H5C2H HW /94C 8H 6 0 0G 300.000 3000.000 1000.0 1 0.24090759E+02 0.78232400E-03 0.11453964E-04-0.61620504E-08 0.93346685E-12 2 0.27429445E+05-0.10499631E+03-0.52645016E+01 0.84511042E-01-0.76597848E-04 3 0.33216978E-07-0.47673063E-11 0.35566242E+05 0.46378815E+02 4C6H5CH2HCO C 8H 8O 1 0G 300.000 5000.000 1392.000 21 2.07189090E+01 2.34657288E-02-8.16859744E-06 1.28349619E-09-7.50981560E-14 2-1.59748937E+04-8.38562538E+01-4.63817169E+00 8.37851572E-02-6.32386011E-05 3 2.42587771E-08-3.76921290E-12-7.30919223E+03 5.18907332E+01 4C6H5CH2COCH2 THERMC 9H 9O 1 0G 300.000 5000.000 1390.000 31 2.32712538E+01 2.57435858E-02-8.90507867E-06 1.39337697E-09-8.12922746E-14 2 8.48119323E+02-9.36335596E+01-3.04453343E+00 8.95593266E-02-6.90116023E-05 3 2.75411948E-08-4.49576293E-12 9.76432431E+03 4.68894971E+01 4C6H5COCH2 THERMC 8H 7O 1 0G 300.000 5000.000 1393.000 21 2.06377587E+01 2.09842204E-02-7.31094395E-06 1.14935927E-09-6.72742545E-14 2 3.46513492E+04-8.22574610E+01-2.89631990E+00 7.81864943E-02-6.10228928E-05 3 2.43055421E-08-3.92233529E-12 4.25768671E+04 4.33055092E+01 4C6H4C2H C 8H 5 00 0G 300.00 3000.00 1000.00 1 9.43202080E+00 3.25329290E-02-1.68709990E-05 4.20594250E-09-4.09400480E-13 2 6.23576270E+04-2.48636700E+01-4.56114890E+00 8.13046740E-02-8.13362740E-05 3 4.22006150E-08-8.72984310E-12 6.56187700E+04 4.46738350E+01 4C6H5CHCO 9 THERMC 8H 6O 1 0G 300.000 5000.000 1401.000 1 2.12378901E+01 1.81721744E-02-6.29966472E-06 9.87075175E-10-5.76415017E-14 2-4.24755749E+03-8.76618956E+01-3.11626056E+00 8.34844687E-02-7.46479994E-05 3 3.37702186E-08-6.06499260E-12 3.33501290E+03 4.00930802E+01 4C6H5CH2CO C 8H 7O 1 G 300.00 5000.00 1000.00 1 1.77196103E+01 1.59990428E-02-5.54532150E-06 8.69582681E-10-5.08335220E-14 2 4.57408086E+03-6.82553109E+01-1.93001550E+00 6.18799970E-02-4.60916515E-05 3 1.70133701E-08-2.49869948E-12 1.13352170E+04 3.71779131E+01 4C6H5C3H6JA C 9H 110 00 0G 300.0 3000.0 1000.0 1 0.21741480E+02 0.26909920E-01-0.79001150E-05 0.11369460E-08-0.65350950E-13 2 0.15090430E+05-0.88689430E+02-0.51094210E+01 0.99100460E-01-0.81408620E-04 3 0.36663080E-07-0.74230540E-11 0.22938900E+05 0.51351110E+02 4C6H5C3H6JB C 9H 110 00 0G 300.0 3000.0 1000.0 1 0.21129850E+02 0.27425010E-01-0.80787270E-05 0.11662760E-08-0.67219100E-13 2 0.14768510E+05-0.85102500E+02-0.42891350E+01 0.94219390E-01-0.73481920E-04 3 0.30863700E-07-0.57239250E-11 0.22298360E+05 0.47907890E+02 4C6H5C3H6JC C 9H 110 00 0G 300.0 3000.0 1000.0 1 0.20351020E+02 0.28741720E-01-0.86354620E-05 0.12621560E-08-0.73240880E-13 2 0.80655060E+04-0.81773010E+02-0.37883710E+01 0.89749920E-01-0.64624140E-04 3 0.24373790E-07-0.40718430E-11 0.15385500E+05 0.45257910E+02 4C6H5C3H5-1 THERMC 9H 10 0 0G 300.000 5000.000 1394.000 21 2.16587276E+01 2.75881451E-02-9.55076467E-06 1.49500893E-09-8.72399867E-14 2 5.19915200E+03-9.05488599E+01-6.24410147E+00 9.58105961E-02-7.44144657E-05 3 2.99733017E-08-4.93273232E-12 1.45952864E+04 5.82460572E+01 4C6H5C3H5-2 THERMC 9H 10 0 0G 300.000 5000.000 1394.000 21 2.19853383E+01 2.70638184E-02-9.31538265E-06 1.45259764E-09-8.45413132E-14 2 2.69366707E+03-9.24338477E+01-4.35832771E+00 9.11717963E-02-6.97871645E-05 3 2.77223371E-08-4.50000291E-12 1.15805419E+04 4.81294035E+01 4C6H5C3H4 THERMC 9H 9 0 0G 300.000 5000.000 1393.000 21 2.27552458E+01 2.43969901E-02-8.51385950E-06 1.33981649E-09-7.84733524E-14 2 2.07012023E+04-9.74493675E+01-4.95799544E+00 9.40497566E-02-7.70155559E-05 3

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3.25278599E-08-5.57386852E-12 2.98543817E+04 4.96805752E+01 4PBO THERMC 9H 10O 1 0G 300.000 5000.000 1388.000 31 2.36210601E+01 2.82169638E-02-9.80624365E-06 1.53894142E-09-8.99632231E-14 2-2.40798552E+04-9.93510220E+01-2.67701312E+00 8.94321050E-02-6.47935290E-05 3 2.43148248E-08-3.76412635E-12-1.48801436E+04 4.20409156E+01 4PBOJ THERMC 9H 11O 1 0G 300.000 5000.000 1394.000 31 2.61696989E+01 2.76087733E-02-9.39211027E-06 1.45417431E-09-8.42488163E-14 2-5.38394374E+03-1.12912464E+02-6.63967839E+00 1.09920176E-01-8.89776285E-05 3 3.65976463E-08-6.03700490E-12 5.32952328E+03 6.10964475E+01 4C6H5C4H9 C 10H 14 0 0G 300.000 5000.000 1395.000 41 2.67352334E+01 3.43477266E-02-1.17087252E-05 1.81434544E-09-1.05143951E-13 2-1.51216286E+04-1.18171023E+02-6.22856223E+00 1.13691752E-01-8.50361112E-05 3 3.27496505E-08-5.12339478E-12-3.97172741E+03 5.79294597E+01 4AC6H5C4H8 C 10H 13 0 0G 300.000 5000.000 1395.000 41 2.63195668E+01 3.22014066E-02-1.09791469E-05 1.70158839E-09-9.86239739E-14 2 9.94241670E+03-1.13082008E+02-5.45675956E+00 1.09122905E-01-8.25272801E-05 3 3.20915301E-08-5.06141805E-12 2.06406285E+04 5.65096112E+01 4BC6H5C4H8 C 10H 130 00 0G 300.000 5000.000 1388.000 41 2.62094455E+01 3.18543753E-02-1.07757053E-05 1.66215541E-09-9.60490097E-14 2 8.53697685E+03-1.12088233E+02-4.89499625E+00 1.03472638E-01-7.25748996E-05 3 2.53788579E-08-3.50769312E-12 1.93152099E+04 5.51207574E+01 4CC6H5C4H8 C 10H 130 00 0G 300.000 5000.000 1388.000 41 2.62094455E+01 3.18543753E-02-1.07757053E-05 1.66215541E-09-9.60490097E-14 2 8.53697685E+03-1.12088233E+02-4.89499625E+00 1.03472638E-01-7.25748996E-05 3 2.53788579E-08-3.50769312E-12 1.93152099E+04 5.51207574E+01 4DC6H5C4H8 C 10H 130 00 0G 300.000 5000.000 1393.000 41 2.70273993E+01 3.21704122E-02-1.10893400E-05 1.73097280E-09-1.00815459E-13 2 2.35147019E+03-1.20696474E+02-3.97290080E+00 1.05990334E-01-7.87536684E-05 3 3.01569625E-08-4.71350779E-12 1.29600077E+04 4.52696443E+01 4C6H5C4H7-3 THERMC 10H 12 0 0G 300.000 5000.000 1395.000 31 2.53129170E+01 3.14281387E-02-1.08152689E-05 1.68620292E-09-9.81246226E-14 2-1.40337072E+03-1.10601858E+02-5.52864894E+00 1.07276062E-01-8.33212344E-05 3 3.36538598E-08-5.55115817E-12 8.92646491E+03 5.36875671E+01 4C6H5C4H7-2 THERMC 10H 12 0 0G 300.000 5000.000 1392.000 31 2.43902403E+01 3.24004931E-02-1.11925596E-05 1.74946782E-09-1.01985620E-13 2-2.45450569E+02-1.04802041E+02-5.93522992E+00 1.04404463E-01-7.72345306E-05 3 2.96299900E-08-4.66636566E-12 1.01859490E+04 5.76804055E+01 4C6H5C4H7-1 THERMC 10H 12 0 0G 300.000 5000.000 1396.000 31 2.56327022E+01 3.06080886E-02-1.04190973E-05 1.61318568E-09-9.34399509E-14 2 8.18387633E+02-1.11127142E+02-6.54800245E+00 1.10347314E-01-8.66280506E-05 3 3.49310042E-08-5.69147696E-12 1.14558141E+04 5.99487246E+01 4BC6H5C4H6-3 C 10H 11 0 0G 300.000 5000.000 1391.000 31 2.47070740E+01 2.90264191E-02-9.91397307E-06 1.53860047E-09-8.92709004E-14 2 2.23032232E+04-1.04039398E+02-4.37243296E+00 9.78810028E-02-7.21054814E-05 3 2.70409791E-08-4.09629384E-12 3.22392342E+04 5.16926203E+01 4CC6H5C4H6-1 C 10H 11 0 0G 300.000 5000.000 1390.000 31 2.51229558E+01 2.81005272E-02-9.48298210E-06 1.46083903E-09-8.43531064E-14 2 2.44662758E+04-1.05142326E+02-5.17174396E+00 9.99499536E-02-7.39211502E-05 3 2.74237635E-08-4.04934030E-12 3.47360317E+04 5.69401550E+01 4DC6H5C4H6-1 C 10H 11 0 0G 300.000 5000.000 1394.000 31 2.59340983E+01 2.84263046E-02-9.79818843E-06 1.52952343E-09-8.90909075E-14 2 1.82936918E+04-1.13694812E+02-4.31081400E+00 1.02842357E-01-8.07007396E-05 3 3.25777716E-08-5.33680982E-12 2.83870153E+04 4.73493640E+01 4C6H5C4H5 C 10H 10 0 0G 300.000 5000.000 1398.000 1 2.51177291E+01 2.71079788E-02-9.36415847E-06 1.46361840E-09-8.53182081E-14 2 1.23688395E+04-1.10413157E+02-6.13672076E+00 1.09990763E-01-9.57033138E-05 3 4.29399928E-08-7.72933039E-12 2.22598478E+04 5.39819170E+01 4OH* ATcT AO 1H 1 0 0G 200.000 6000.000 1000.00 1 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4CH* TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4IC8H18 7/20/ 0 THERMC 8H 18 0 0G 300.000 5000.000 1396.000 71 2.71373590E+01 3.79004890E-02-1.29437358E-05 2.00760372E-09-1.16400580E-13 2-4.07958177E+04-1.23277495E+02-4.20868893E+00 1.11440581E-01-7.91346582E-05 3 2.92406242E-08-4.43743191E-12-2.99446875E+04 4.49521701E+01 4AC8H17 7/20/ 0 THERMC 8H 17 0 0G 300.000 5000.000 1396.000 71 2.67069782E+01 3.57660601E-02-1.22178704E-05 1.89536630E-09-1.09907843E-13 2

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-1.57229692E+04-1.17001113E+02-3.41944741E+00 1.06803189E-01-7.65411563E-05 3 2.85341682E-08-4.36478649E-12-5.33514196E+03 4.45471727E+01 4BC8H17 7/20/ 0 THERMC 8H 17 0 0G 300.000 5000.000 1393.000 71 2.64569179E+01 3.55420752E-02-1.20520984E-05 1.86089357E-09-1.07571894E-13 2-1.70392791E+04-1.16245511E+02-3.09104262E+00 1.02318896E-01-6.84858873E-05 3 2.30183940E-08-3.07013080E-12-6.62829069E+03 4.31173932E+01 4CC8H17 7/20/ 0 THERMC 8H 17 0 0G 300.000 5000.000 1390.000 71 2.51497158E+01 3.71096845E-02-1.26854483E-05 1.96873429E-09-1.14193894E-13 2-1.82761790E+04-1.09056834E+02-9.73159697E-02 8.92653724E-02-5.12873814E-05 3 1.37640528E-08-1.27788396E-12-8.81147302E+03 2.89791898E+01 4DC8H17 7/20/ 0 THERMC 8H 17 0 0G 300.000 5000.000 1396.000 71 2.67069782E+01 3.57660601E-02-1.22178704E-05 1.89536630E-09-1.09907843E-13 2-1.61255862E+04-1.18098245E+02-3.41944741E+00 1.06803189E-01-7.65411563E-05 3 2.85341682E-08-4.36478649E-12-5.73775897E+03 4.34500414E+01 4YC7H15 7/19/ 0 THERMC 7H 15 0 0G 300.000 5000.000 1384.000 61 2.04581471E+01 3.43076361E-02-1.18102635E-05 1.84129611E-09-1.07133806E-13 2-1.34978774E+04-8.18212264E+01 1.30897106E+00 6.96136442E-02-3.31150057E-05 3 5.82888256E-09 3.54427314E-14-5.78512513E+03 2.45658235E+01 4PC7H15 4/11/ 1 THERMC 7H 15 0 0G 300.000 5000.000 1390.000 61 2.33667406E+01 3.07319555E-02-1.03508107E-05 1.59137519E-09-9.17310563E-14 2-1.37695377E+04-9.96212012E+01-2.19681832E+00 8.73134079E-02-5.63690703E-05 3 1.77635552E-08-2.12899352E-12-4.67937082E+03 3.86153467E+01 4NEOC5H12 8/ 4/ 4 THERMC 5H 12 0 0G 300.000 5000.000 1380.000 41 1.27806765E+01 3.70070524E-02-1.45062377E-05 2.44060047E-09-1.48999316E-13 2-2.88309615E+04-5.30464429E+01 5.02070151E+00 3.12645024E-02 1.44944421E-05 3-1.94266921E-08 4.79323580E-12-2.31797674E+04-1.95757948E+00 4NEOC5H11 8/ 4/ 4 THERMC 5H 11 0 0G 300.000 5000.000 1449.000 41 2.03101659E+01 2.14646697E-02-7.72125763E-06 1.23982682E-09-7.36407564E-14 2-6.45138607E+03-9.01108572E+01 3.39222761E+00 3.54069089E-02 1.20020080E-05 3-2.34112635E-08 6.79995937E-12 1.81088321E+03 9.54432517E+00 4IC8H16 7/20/ 0 THERMC 8H 16 0 0G 300.000 5000.000 1394.000 61 2.56756746E+01 3.41801998E-02-1.16002952E-05 1.79195478E-09-1.03613002E-13 2-2.62458324E+04-1.13928273E+02-2.79610447E+00 1.00836172E-01-7.12250651E-05 3 2.60659824E-08-3.90031814E-12-1.64002496E+04 3.88854068E+01 4XC7H14 7/19/ 0 THERMC 7H 14 0 0G 300.000 5000.000 1392.000 51 2.10164030E+01 3.15214597E-02-1.08073947E-05 1.68040191E-09-9.75892313E-14 2-2.12117050E+04-8.63818785E+01-1.33081497E+00 8.21082352E-02-5.49123303E-05 3 1.94284948E-08-2.88886542E-12-1.32021384E+04 3.43549746E+01 4YC7H14 7/19/ 0 THERMC 7H 14 0 0G 300.000 5000.000 1392.000 51 2.05074323E+01 3.19644167E-02-1.09618778E-05 1.70463736E-09-9.90036120E-14 2-2.23945609E+04-8.39266561E+01-8.42232649E-01 7.89798297E-02-5.04574475E-05 3 1.68934048E-08-2.37201987E-12-1.45971538E+04 3.19096189E+01 4OC7H14 4/11/ 1 THERMC 7H 14 0 0G 300.000 5000.000 1395.000 51 2.24887015E+01 2.96738400E-02-1.00479879E-05 1.54993215E-09-8.95338318E-14 2-2.23998822E+04-9.74394979E+01-3.31532000E+00 9.05539714E-02-6.48360116E-05 3 2.39274057E-08-3.58919418E-12-1.35509173E+04 4.08439338E+01 4PC7H14 4/11/ 1 THERMC 7H 14 0 0G 300.000 5000.000 1398.000 51 2.28180567E+01 2.94777078E-02-9.99646834E-06 1.54338994E-09-8.92080381E-14 2-2.15138751E+04-9.88510108E+01-3.81851414E+00 9.39380534E-02-6.99390936E-05 3 2.69897745E-08-4.23959224E-12-1.25406477E+04 4.33207277E+01 4IC8H15 7/20/ 0 THERMC 8H 15 0 0G 300.000 5000.000 1397.000 51 2.60931337E+01 3.17629740E-02-1.07800358E-05 1.66534077E-09-9.62985504E-14 2-8.00312155E+03-1.15651475E+02-3.74987946E+00 1.05476476E-01-8.12781961E-05 3 3.26271703E-08-5.33783606E-12 1.92249518E+03 4.31416185E+01 4JC8H16 7/20/ 0 THERMC 8H 16 0 0G 300.000 5000.000 1397.000 61 2.60101527E+01 3.39703243E-02-1.15422451E-05 1.78422814E-09-1.03212200E-13 2-2.65174535E+04-1.15359195E+02-3.31862122E+00 1.04315305E-01-7.64763013E-05 3 2.92169219E-08-4.56913862E-12-1.65448250E+04 4.14548253E+01 4HC6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1397.000 51 2.02634240E+01 2.67379786E-02-9.08984494E-06 1.40565477E-09-8.13342971E-14 2-8.27920571E+03-8.48427815E+01-2.36606554E+00 7.99561662E-02-5.68809640E-05 3 2.09107562E-08-3.13360357E-12-4.88329998E+02 3.65109585E+01 4NEOC6H12 2/14/95 C 6H 12 0 0G 300.000 5000.000 1398.00 41 1.97012900E+01 2.49282969E-02-8.43267154E-06 1.29989939E-09-7.50557893E-14 2-1.69324896E+04-8.35619319E+01-3.56898987E+00 8.16665279E-02-6.15853251E-05 3 2.40142734E-08-3.80041411E-12-9.14831349E+03 4.04711010E+01 4 OC7H13-N 6/25/99 THERMC 7H 13 0 0G 300.000 5000.000 1395.000 51 2.20750395E+01 2.75256463E-02-9.31780257E-06 1.43709007E-09-8.30094636E-14 2 2.62318023E+03-9.12695756E+01-2.54216855E+00 8.59862780E-02-6.23331815E-05 3 2.32747106E-08-3.52870696E-12 1.10207665E+04 4.05083770E+01 4PC7H13-N 6/25/99 THERMC 7H 13 0 0G 300.000 5000.000 1399.000 51

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2.24002497E+01 2.73317458E-02-9.26655367E-06 1.43052195E-09-8.26789137E-14 2 3.51247952E+03-9.26502255E+01-3.09705753E+00 8.95950899E-02-6.77627545E-05 3 2.65306123E-08-4.21967399E-12 1.20389816E+04 4.32306185E+01 4PC7H13-O 6/25/99 THERMC 7H 13 0 0G 300.000 5000.000 1399.000 41 2.24239478E+01 2.77773712E-02-9.43034332E-06 1.45721528E-09-8.42812364E-14 2-4.46272573E+03-9.79639287E+01-4.14452445E+00 9.22987225E-02-6.95252835E-05 3 2.69504089E-08-4.23040646E-12 4.44515847E+03 4.37314430E+01 4XC7H13-X1 6/25/99 THERMC 7H 13 0 0G 300.000 5000.000 1395.000 41 2.14417898E+01 2.90951798E-02-9.98351421E-06 1.55317233E-09-9.02369517E-14 2-2.99153492E+03-8.88433445E+01-2.29007165E+00 8.67901762E-02-6.50308381E-05 3 2.60293741E-08-4.33490360E-12 5.10076243E+03 3.79380624E+01 4XC7H13-Z 6/25/99 THERMC 7H 13 0 0G 300.000 5000.000 1392.000 41 2.06194069E+01 2.98279790E-02-1.02443684E-05 1.59476927E-09-9.26958038E-14 2-4.13779765E+03-8.54759101E+01-1.64635315E+00 8.04509949E-02-5.44891453E-05 3 1.93900770E-08-2.88082382E-12 3.80138821E+03 3.47109409E+01 4XC7H13-X2 6/25/99 THERMC 7H 13 0 0G 300.000 5000.000 1392.000 51 2.06333635E+01 2.93596738E-02-1.00751188E-05 1.56749343E-09-9.10712060E-14 2 3.81709053E+03-8.14872912E+01-6.81487817E-01 7.81587844E-02-5.33415630E-05 3 1.93596117E-08-2.95878717E-12 1.14062580E+04 3.34850181E+01 4XC7H13-Y2 6/25/99 THERMC 7H 13 0 0G 300.000 5000.000 1384.000 51 1.90334388E+01 3.07312993E-02-1.05503266E-05 1.64182432E-09-9.54035635E-14 2 2.04280444E+03-7.21904286E+01 2.75611600E+00 6.00861401E-02-2.73082667E-05 3 4.10488099E-09 2.37051604E-13 8.66819644E+03 1.84800966E+01 4CC6H11-B 4/ 7/97 THERMC 6H 11 0 0G 300.000 5000.000 1381.000 41 1.53461030E+01 2.66654957E-02-9.15202584E-06 1.42394531E-09-8.27311194E-14 2 6.58175430E+03-5.26161906E+01 2.54157024E+00 4.74614479E-02-1.75984466E-05 3 1.18844602E-10 9.15595617E-13 1.20333815E+04 1.95409169E+01 4DC6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1385.000 51 1.82241682E+01 2.84884867E-02-9.69800610E-06 1.50105127E-09-8.69082914E-14 2-7.58413810E+03-6.97809262E+01-3.90316852E-01 6.59532054E-02-3.61095592E-05 3 8.79473910E-09-6.27301518E-13-5.05045378E+02 3.23470949E+01 4ACC6H10 5/14/ 3 THERMC 6H 10 0 0G 300.000 5000.000 1395.000 31 1.71179863E+01 2.28897637E-02-7.81690438E-06 1.21213325E-09-7.02598741E-14 2-3.26888037E+03-6.66240298E+01-7.62523956E-01 6.76164058E-02-5.21691523E-05 3 2.17987069E-08-3.79061510E-12 2.72970447E+03 2.84975422E+01 4YC7H13-X2 6/25/99 THERMC 7H 13 0 0G 300.000 5000.000 1392.000 51 2.00933242E+01 2.98145345E-02-1.02304735E-05 1.59152568E-09-9.24599545E-14 2 2.64933003E+03-7.88503811E+01-7.91768575E-02 7.44508349E-02-4.80063873E-05 3 1.62687796E-08-2.31692063E-12 9.99635526E+03 3.05249774E+01 4XC7H14 7/19/ 0 THERMC 7H 14 0 0G 300.000 5000.000 1392.000 51 2.10164030E+01 3.15214597E-02-1.08073947E-05 1.68040191E-09-9.75892313E-14 2-2.12117050E+04-8.63818785E+01-1.33081497E+00 8.21082352E-02-5.49123303E-05 3 1.94284948E-08-2.88886542E-12-1.32021384E+04 3.43549746E+01 4YC7H14 7/19/ 0 THERMC 7H 14 0 0G 300.000 5000.000 1392.000 51 2.05074323E+01 3.19644167E-02-1.09618778E-05 1.70463736E-09-9.90036120E-14 2-2.23945609E+04-8.39266561E+01-8.42232649E-01 7.89798297E-02-5.04574475E-05 3 1.68934048E-08-2.37201987E-12-1.45971538E+04 3.19096189E+01 4XC7H15 7/19/ 0 THERMC 7H 15 0 0G 300.000 5000.000 1391.000 61 2.18442431E+01 3.30970511E-02-1.13855507E-05 1.77428049E-09-1.03203205E-13 2-1.16221052E+04-8.98480981E+01-1.48792779E+00 8.47935030E-02-5.51477546E-05 3 1.87561345E-08-2.66966132E-12-3.14049112E+03 3.66194993E+01 4DC6H12 4/ 7/97 THERMC 6H 12 0 0G 300.000 5000.000 1393.000 41 1.78016854E+01 2.70503442E-02-9.26880883E-06 1.44060726E-09-8.36409602E-14 2-1.53895390E+04-6.97378005E+01-1.91003140E+00 7.20913803E-02-4.89283154E-05 3 1.75436586E-08-2.63338518E-12-8.38084939E+03 3.65870879E+01 4NC7H15 4/11/ 1 THERMC 7H 15 0 0G 300.000 5000.000 1397.000 61 2.35128171E+01 3.10371540E-02-1.05393955E-05 1.62859656E-09-9.41860827E-14 2-1.23839746E+04-9.97354960E+01-2.68778642E+00 9.26426584E-02-6.58335470E-05 3 2.41758097E-08-3.61820834E-12-3.36453908E+03 4.07694885E+01 4NEOC6H14 7/19/ 0 THERMC 6H 14 0 0G 300.000 5000.000 1397.000 51 2.06883286E+01 2.88781796E-02-9.81789236E-06 1.51824834E-09-8.78482687E-14 2-3.33494682E+04-8.99844746E+01-3.12747832E+00 8.44727715E-02-5.93030427E-05 3 2.15157398E-08-3.18466066E-12-2.51021282E+04 3.78888101E+01 4NEOC6H11 C 6H 11 0 0G 300.000 5000.000 1397.00 41 1.90679022E+01 2.29697448E-02-7.76782362E-06 1.19718933E-09-6.91168613E-14 2 1.22301063E+04-7.79377125E+01-1.79052001E+00 7.31749968E-02-5.40628622E-05 3 2.06333931E-08-3.19855898E-12 1.92749294E+04 3.34750987E+01 4AC6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1392.000 51 1.85074039E+01 2.86218271E-02-9.82105187E-06 1.52783880E-09-8.87609934E-14 2-6.27646161E+03-7.18043432E+01-7.21275521E-01 7.04218954E-02-4.41509022E-05 3 1.42843117E-08-1.91164474E-12 7.89482151E+02 3.26985381E+01 4

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BC6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1381.000 51 1.69842194E+01 2.99437985E-02-1.02829375E-05 1.60051599E-09-9.30152113E-14 2-8.09389237E+03-6.29779897E+01 2.41481893E+00 5.37101055E-02-2.00895084E-05 3 2.38811969E-10 1.01694001E-12-1.90401203E+03 1.90832462E+01 4EC6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1392.000 51 1.85074039E+01 2.86218271E-02-9.82105187E-06 1.52783880E-09-8.87609934E-14 2-6.27646161E+03-7.18043432E+01-7.21275521E-01 7.04218954E-02-4.41509022E-05 3 1.42843117E-08-1.91164474E-12 7.89482151E+02 3.26985381E+01 4FC6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1397.000 51 2.02634240E+01 2.67379786E-02-9.08984494E-06 1.40565477E-09-8.13342971E-14 2-8.27920571E+03-8.37456502E+01-2.36606554E+00 7.99561662E-02-5.68809640E-05 3 2.09107562E-08-3.13360357E-12-4.88329998E+02 3.76080899E+01 4GC6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1390.000 51 2.00983090E+01 2.64273080E-02-8.89430923E-06 1.36679972E-09-7.87612858E-14 2-9.64324892E+03-8.34925532E+01-1.92822448E+00 7.49679480E-02-4.80272338E-05 3 1.48963904E-08-1.73201411E-12-1.79782876E+03 3.56787694E+01 4HC6H13 7/19/ 0 THERMC 6H 13 0 0G 300.000 5000.000 1397.000 51 2.02634240E+01 2.67379786E-02-9.08984494E-06 1.40565477E-09-8.13342971E-14 2-8.27920571E+03-8.48427815E+01-2.36606554E+00 7.99561662E-02-5.68809640E-05 3 2.09107562E-08-3.13360357E-12-4.88329998E+02 3.65109585E+01 4AC6H12 4/ 7/97 THERMC 6H 12 0 0G 300.000 5000.000 1391.000 41 1.77919314E+01 2.68882975E-02-9.17597563E-06 1.42232776E-09-8.24250741E-14 2-1.59089099E+04-6.89733605E+01-5.11775170E-01 6.75515839E-02-4.35931315E-05 3 1.47174635E-08-2.07208823E-12-9.28196280E+03 3.01733384E+01 4BC6H12 4/ 7/97 THERMC 6H 12 0 0G 300.000 5000.000 1389.000 41 1.73194968E+01 2.73143455E-02-9.32825404E-06 1.44663699E-09-8.38619242E-14 2-1.72536853E+04-6.67708402E+01 6.61236759E-03 6.41016647E-02-3.85052017E-05 3 1.17598218E-08-1.46218293E-12-1.08021940E+04 2.76294362E+01 4CC6H12 4/ 7/97 THERMC 6H 12 0 0G 300.000 5000.000 1393.000 41 1.72953713E+01 2.74904466E-02-9.42213872E-06 1.46464229E-09-8.50427572E-14 2-1.65683634E+04-6.72858572E+01-1.31890347E+00 6.85974519E-02-4.39881674E-05 3 1.47291905E-08-2.05794505E-12-9.79395525E+03 3.36472333E+01 4DC6H12 4/ 7/97 THERMC 6H 12 0 0G 300.000 5000.000 1393.000 41 1.78016854E+01 2.70503442E-02-9.26880883E-06 1.44060726E-09-8.36409602E-14 2-1.53895390E+04-6.97378005E+01-1.91003140E+00 7.20913803E-02-4.89283154E-05 3 1.75436586E-08-2.63338518E-12-8.38084939E+03 3.65870879E+01 4AC6H11-A2 4/ 7/97 THERMC 6H 11 0 0G 300.000 5000.000 1395.000 31 1.82026718E+01 2.44812048E-02-8.35996384E-06 1.29643763E-09-7.51546950E-14 2 2.33876532E+03-7.13491902E+01-1.47932805E+00 7.22802333E-02-5.37942381E-05 3 2.13741487E-08-3.53072969E-12 9.04209177E+03 3.37929715E+01 4AC6H11-C 4/ 7/97 THERMC 6H 11 0 0G 300.000 5000.000 1391.000 31 1.73925747E+01 2.51953840E-02-8.61283764E-06 1.33664647E-09-7.75275756E-14 2 1.18586639E+03-6.80542016E+01-8.34480314E-01 6.59130188E-02-4.31921071E-05 3 1.46901865E-08-2.06602701E-12 7.74317615E+03 3.05654616E+01 4AC6H11-D 4/ 7/97 THERMC 6H 11 0 0G 300.000 5000.000 1382.000 41 1.71796835E+01 2.44946059E-02-8.27862597E-06 1.27550777E-09-7.36249381E-14 2 7.79910800E+03-6.23751670E+01 6.93336063E-01 5.79431818E-02-3.20806649E-05 3 7.93413671E-09-5.82122675E-13 1.40234096E+04 2.79516628E+01 4AC6H11-E 4/ 7/97 THERMC 6H 11 0 0G 300.000 5000.000 1391.000 41 1.73660563E+01 2.47543194E-02-8.45119156E-06 1.31035396E-09-7.59514758E-14 2 9.16086456E+03-6.38235508E+01 2.49943006E-01 6.30361731E-02-4.11725030E-05 3 1.41157447E-08-2.02238094E-12 1.53316983E+04 2.87984616E+01 4DC6H11-A 4/ 7/97 THERMC 6H 11 0 0G 300.000 5000.000 1393.000 41 1.73789104E+01 2.49141494E-02-8.54341211E-06 1.32855830E-09-7.71639569E-14 2 9.67894432E+03-6.46052754E+01-1.12223791E+00 6.74746771E-02-4.63673789E-05 3 1.68609510E-08-2.56700270E-12 1.62284521E+04 3.50882911E+01 4DC6H11-B 4/ 7/97 THERMC 6H 11 0 0G 300.000 5000.000 1383.000 41 1.58183507E+01 2.62602278E-02-9.01167647E-06 1.40200988E-09-8.14536996E-14 2 7.78480177E+03-5.48493603E+01 2.17247229E+00 5.00897603E-02-2.13555213E-05 3 2.23928273E-09 4.88373356E-13 1.34096122E+04 2.14270725E+01 4CC6H11-A 4/ 7/97 THERMC 6H 11 0 0G 300.000 5000.000 1393.000 41 1.68710453E+01 2.53547639E-02-8.69680328E-06 1.35259585E-09-7.85657713E-14 2 8.49347715E+03-6.21614459E+01-6.89878647E-01 6.45561830E-02-4.21978643E-05 3 1.44919783E-08-2.08520825E-12 1.48430791E+04 3.29119720E+01 4ACC6H9-A 5/14/ 3 THERMC 6H 9 0 0G 300.000 5000.000 1398.000 21 1.75340261E+01 2.04761944E-02-6.99836000E-06 1.08582750E-09-6.29648075E-14 2 1.49755134E+04-6.90316659E+01-1.70849840E+00 7.22432674E-02-6.22150506E-05 3 2.83599259E-08-5.22870348E-12 2.10506573E+04 3.20184824E+01 4DC5H11 8/ 4/ 4 THERMC 5H 11 0 0G 300.000 5000.000 1389.000 41 1.53402738E+01 2.42432570E-02-8.34319703E-06 1.30047471E-09-7.56543396E-14 2-2.00798022E+03-5.64358577E+01-4.41189766E-01 5.82769785E-02-3.62582727E-05 3

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1.17829592E-08-1.61384222E-12 3.85322010E+03 2.94875430E+01 4AC5H10 2/14/95 C 5H 10 0 0G 300.000 5000.000 1391.000 31 1.45614087E+01 2.25370538E-02-7.70100060E-06 1.19467870E-09-6.92704808E-14 2-1.18004520E+04-5.30651959E+01-2.76630603E-01 5.53539280E-02-3.54499620E-05 3 1.19626854E-08-1.69878242E-12-6.39547297E+03 2.73911578E+01 4BC5H10 2/14/95 C 5H 10 0 0G 300.000 5000.000 1385.000 31 1.39945443E+01 2.29446582E-02-7.82594153E-06 1.21260230E-09-7.02518457E-14 2-1.31576943E+04-5.04083848E+01 1.20274147E+00 4.78872107E-02-2.48144766E-05 3 5.73514355E-09-3.91266685E-13-8.15212335E+03 2.01592579E+01 4CC5H10 2/14/95 C 5H 10 0 0G 300.000 5000.000 1393.000 31 1.46491909E+01 2.25422061E-02-7.72053001E-06 1.19958604E-09-6.96317745E-14 2-1.11652332E+04-5.42252285E+01-1.83685605E+00 6.07709466E-02-4.21592576E-05 3 1.56103972E-08-2.43142766E-12-5.34864282E+03 3.45203543E+01 4CC5H9-B 4/ 7/97 THERMC 5H 9 0 0G 300.000 5000.000 1390.000 21 1.37488177E+01 2.12968668E-02-7.31667105E-06 1.13927710E-09-6.62322892E-14 2 4.95421077E+03-5.04875121E+01-1.34298383E+00 5.40081867E-02-3.39256098E-05 3 1.08403555E-08-1.41074687E-12 1.04932842E+04 3.15398815E+01 4IC5H8 8/ 9/ 7 THERMC 5H 8 0 0G 300.000 5000.000 1397.000 21 1.44434478E+01 1.79881464E-02-6.13571042E-06 9.50663040E-10-5.50722345E-14 2 2.24578329E+03-5.33800482E+01-1.11131238E+00 5.91227821E-02-4.93559208E-05 3 2.20613521E-08-4.02420818E-12 7.23728071E+03 2.85722066E+01 4IC5H7 8/ 9/ 7 THERMC 5H 7 0 0G 300.000 5000.000 1400.000 11 1.48523478E+01 1.55764392E-02-5.31690304E-06 8.24223820E-10-4.77657150E-14 2 2.04956443E+04-5.57447845E+01-2.02197006E+00 6.36290064E-02-5.92705516E-05 3 2.85610470E-08-5.45166203E-12 2.55520226E+04 3.19175495E+01 4BC5H11 8/ 4/ 4 THERMC 5H 11 0 0G 300.000 5000.000 1378.000 41 1.38978149E+01 2.54963909E-02-8.78132157E-06 1.36944491E-09-7.96929021E-14 2-3.85892889E+03-4.73886894E+01 2.35820469E+00 4.30754444E-02-1.43015489E-05 3-1.04411703E-09 1.06104659E-12 1.20929341E+03 1.81181461E+01 4BC6H11-E 4/ 7/97 THERMC 6H 11 0 0G 300.000 5000.000 1389.000 41 1.68955004E+01 2.51788753E-02-8.60298588E-06 1.33459142E-09-7.73843192E-14 2 7.81519433E+03-6.16322155E+01 7.63030919E-01 5.96101310E-02-3.61175604E-05 3 1.11772823E-08-1.41652007E-12 1.38122414E+04 2.62789403E+01 4CH3-2-C5H11 C 6H 14 G 100.000 5000.000 1088.30 1 1.17981796E+01 4.15315673E-02-1.62970886E-05 2.97908807E-09-2.06655831E-13 2-2.74471169E+04-3.58788561E+01 9.43902761E-01 5.72474254E-02-4.63315191E-06 3-2.45799757E-08 1.08135042E-11-2.36527156E+04 2.39836135E+01 4CH3-2-C5H10-5 C 6H 13 G 100.000 5000.000 1137.75 1 1.23548674E+01 3.78894417E-02-1.47600046E-05 2.67850536E-09-1.84588760E-13 2-2.84796758E+03-3.63656998E+01 1.10186207E+00 5.73551749E-02-1.39283522E-05 3-1.33336315E-08 6.74508301E-12 1.01338229E+03 2.50920022E+01 4CH3-2-C5H10-4 C 6H 13 G 100.000 5000.000 1263.74 1 1.18259439E+01 3.79670850E-02-1.44248617E-05 2.55363090E-09-1.72195585E-13 2-4.24734953E+03-3.28586133E+01 2.19403706E+00 5.08021393E-02-8.70730394E-06 3-1.15156498E-08 4.79766155E-12-4.03373032E+02 2.14412081E+01 4CH3-2-C5H10-3 C 6H 13 G 100.000 5000.000 1159.31 1 1.20880120E+01 3.80897709E-02-1.49815378E-05 2.73424604E-09-1.88965684E-13 2-4.26005726E+03-3.46589070E+01 2.64690399E+00 4.64191966E-02 5.61174197E-06 3-2.71477151E-08 1.01451136E-11-4.41721258E+02 1.93116353E+01 4CH3-2-C5H10-2 C 6H 13 G 100.000 5000.000 1317.62 1 1.29669124E+01 3.60349771E-02-1.35875061E-05 2.38927957E-09-1.60078705E-13 2-5.70654541E+03-3.98317873E+01 4.06373398E+00 4.39323017E-02-7.99069693E-07 3-1.51005650E-08 5.24916035E-12-1.69968968E+03 1.18783801E+01 4CH3-2-C5H10-1 C 6H 13 G 100.000 5000.000 1073.22 1 1.11988659E+01 3.88222210E-02-1.45469982E-05 2.57901865E-09-1.75529187E-13 2-2.22130163E+03-2.92376238E+01 9.08512822E-01 5.92951918E-02-1.81706310E-05 3-1.06939411E-08 6.53254535E-12 1.01717736E+03 2.59318710E+01 4CH3-2-C4H8-4 C 5H 11 G 100.000 5000.000 1046.21 1 9.48635885E+00 3.28420945E-02-1.28511193E-05 2.35263230E-09-1.63722571E-13 2 1.10751409E+03-2.24614266E+01 1.66528678E+00 4.20682334E-02 3.56580375E-06 3-2.69990312E-08 1.13641401E-11 3.87557343E+03 2.10319679E+01 4CH3-3-C4H7-1 C 5H 10 G 100.000 5000.000 871.80 1 1.19630429E+01 1.89099448E-02 2.13450268E-06-3.56784546E-09 3.71821781E-13 2-8.76363443E+03-3.54275944E+01 2.45939701E+00 2.66938981E-02 5.03736870E-05 3-8.75863114E-08 3.79802514E-11-5.74531990E+03 1.69253019E+01 4C5H10-2 C 5H 10 G 100.000 5000.000 1070.73 1 8.70421042E+00 3.11944830E-02-1.23673343E-05 2.27866100E-09-1.58967752E-13 2-8.82804961E+03-1.91411097E+01 2.04491521E+00 3.60204506E-02 8.96232732E-06 3-2.84915769E-08 1.11090287E-11-6.25255977E+03 1.88087244E+01 4CH3-2-C6H13 C 7H 16 G 100.000 5000.000 1157.52 1 1.48465747E+01 4.62300384E-02-1.79918108E-05 3.26044200E-09-2.24340472E-13 2

143


-3.14707386E+04-5.07708793E+01 4.93433390E-01 7.16085993E-02-1.94920045E-05 3-1.39526781E-08 7.39758703E-12-2.65252838E+04 2.75834244E+01 4CH3-2-C6H12-6 C 7H 15 G 100.000 5000.000 1210.83 1 1.55277610E+01 4.23915278E-02-1.63467275E-05 2.93709901E-09-2.00594179E-13 2-6.93250708E+03-5.19711809E+01 7.10741506E-01 7.11384984E-02-2.69330408E-05 3-5.01330010E-09 4.28591147E-12-1.86347149E+03 2.84620320E+01 4CH3-2-C6H12-5 C 7H 15 G 100.000 5000.000 1308.70 1 1.49333573E+01 4.25934506E-02-1.60868531E-05 2.83222457E-09-1.90029523E-13 2-8.31304555E+03-4.81075403E+01 1.93859993E+00 6.33857509E-02-1.82263855E-05 3-7.12799521E-09 3.82354574E-12-3.29108267E+03 2.42727461E+01 4CH3-2-C6H12-4 C 7H 15 G 100.000 5000.000 1298.35 1 1.46810550E+01 4.28405331E-02-1.62566018E-05 2.87270953E-09-1.93264559E-13 2-8.26383647E+03-4.68696860E+01 2.79919626E+00 5.81236302E-02-9.27865146E-06 3-1.33595391E-08 5.36793663E-12-3.38126159E+03 2.04768475E+01 4CH3-2-C6H12-3 C 7H 15 G 100.000 5000.000 1194.17 1 1.48883697E+01 4.31506183E-02-1.68596053E-05 3.05900780E-09-2.10358166E-13 2-8.16619199E+03-4.81205756E+01 2.42136171E+00 5.88953365E-02-3.95916534E-06 3-2.23856961E-08 8.93565097E-12-3.33373790E+03 2.20043489E+01 4CH3-2-C6H12-2 C 7H 15 G 100.000 5000.000 1342.21 1 1.59220452E+01 4.08907003E-02-1.53690144E-05 2.69475170E-09-1.80079901E-13 2-9.69983364E+03-5.42053987E+01 3.87053544E+00 5.60273640E-02-9.06346619E-06 3-1.19713056E-08 4.69998272E-12-4.59304043E+03 1.44554790E+01 4CH3-2-C6H12-1 C 7H 15 G 100.000 5000.000 1213.33 1 1.45322660E+01 4.31810250E-02-1.60952237E-05 2.82152921E-09-1.89526307E-13 2-6.40545930E+03-4.58268943E+01 2.41968828E-01 7.53059655E-02-3.72834705E-05 3 4.28389367E-09 1.60660318E-12-1.83458838E+03 3.04245841E+01 4CH3-4-C5H9-1 C 6H 12 G 100.000 5000.000 1026.99 1 1.15322020E+01 3.62621963E-02-1.41391973E-05 2.60557719E-09-1.82907231E-13 2-1.22433287E+04-3.34683894E+01 1.21774773E+00 4.91191313E-02 6.98033350E-06 3-3.70038188E-08 1.57639767E-11-8.68420984E+03 2.35810508E+01 4C6H12-2 C 6H 12 G 100.000 5000.000 1137.42 1 1.15456631E+01 3.61779977E-02-1.41984898E-05 2.59090963E-09-1.79210967E-13 2-1.27467514E+04-3.28274974E+01 1.67632897E+00 4.97160934E-02-4.13404858E-06 3-1.96715536E-08 8.31061414E-12-9.13225250E+03 2.20768351E+01 4CH3-25-C6H12 C 8H 18 G 100.000 5000.000 1146.67 1 1.69448484E+01 5.24247295E-02-2.04082063E-05 3.70113422E-09-2.54920636E-13 2-3.57773116E+04-6.22955959E+01-3.21054683E-01 8.54793093E-02-2.80993665E-05 3-1.24950408E-08 7.78224572E-12-3.00310858E+04 3.11556888E+01 4CH3-25-C6H11-1 C 8H 17 G 100.000 5000.000 1171.30 1 1.64639617E+01 4.95806861E-02-1.86006565E-05 3.28361814E-09-2.22002415E-13 2-1.06198965E+04-5.56711837E+01-4.77576068E-01 8.84612787E-02-4.40922952E-05 3 3.96180805E-09 2.58529081E-12-5.34955404E+03 3.42969533E+01 4CH3-25-C6H11-2 C 8H 17 G 100.000 5000.000 1363.30 1 1.87795455E+01 4.59922145E-02-1.72360244E-05 3.01398199E-09-2.00958841E-13 2-1.43868136E+04-6.94373138E+01 2.79724235E+00 7.18474777E-02-2.25365603E-05 3-5.71327158E-09 3.47514878E-12-8.07406203E+03 1.97912808E+01 4CH3-25-C6H11-3 C 8H 17 G 100.000 5000.000 1207.87 1 1.73882993E+01 4.87784650E-02-1.89982253E-05 3.43743012E-09-2.35857174E-13 2-1.26733969E+04-6.12836556E+01 1.35310099E+00 7.46732232E-02-1.73680953E-05 3-1.61107711E-08 7.66990284E-12-6.81496425E+03 2.73211471E+01 4CH3-5-C6H11-2 C 7H 14 G 100.000 5000.000 1135.18 1 1.37234029E+01 4.22781536E-02-1.65779221E-05 3.02343367E-09-2.09090912E-13 2-1.74993200E+04-4.41303341E+01 8.08213488E-01 6.40226659E-02-1.39091821E-05 3-1.69850994E-08 8.25864886E-12-1.30359181E+04 2.65597526E+01 4CH3-5-C6H11-1 C 7H 14 G 100.000 5000.000 1081.78 1 1.36279357E+01 4.26825164E-02-1.68315855E-05 3.09102426E-09-2.15227395E-13 2-1.54844559E+04-4.30640508E+01 5.00901328E-01 6.52257739E-02-1.20446027E-05 3-2.20729160E-08 1.07338486E-11-1.11233010E+04 2.83284888E+01 4ENDOFDATA

144


5. Transport database.

AR 0 136.500 3.330 0.000 0.000 0.000 C 0 71.400 3.298 0.000 0.000 0.000 ! * CH 1 80.000 2.750 0.000 0.000 0.000 CH* 1 80.000 2.750 0.000 0.000 0.000CH2 1 144.000 3.800 0.000 0.000 0.000 CH2* 1 144.000 3.800 0.000 0.000 0.000 CH3 1 144.000 3.800 0.000 0.000 0.000 CH4 2 141.400 3.746 0.000 2.600 13.000 CO 1 98.100 3.650 0.000 1.950 1.800 CO2 1 244.000 3.763 0.000 2.650 2.100 HCO 2 498.000 3.590 0.000 0.000 0.000 CH2O 2 498.000 3.590 0.000 0.000 2.000 CH2OH 2 417.000 3.690 1.700 0.000 2.000 CH3O 2 417.000 3.690 1.700 0.000 2.000 CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE

C2 1 97.530 3.621 0.000 1.760 4.000 C2O 1 232.400 3.828 0.000 0.000 1.000 ! * C2H 1 209.000 4.100 0.000 0.000 2.500 C2H2 1 209.000 4.100 0.000 0.000 2.500 H2CC 2 209.000 4.100 0.000 0.000 2.500C2H3 2 209.000 4.100 0.000 0.000 1.000 ! * C2H4 2 280.800 3.971 0.000 0.000 1.500 C2H5 2 252.300 4.302 0.000 0.000 1.500 C2H6 2 252.300 4.302 0.000 0.000 1.500 HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * HCCOH 2 436.000 3.970 0.000 0.000 2.000 CH2CO 2 436.000 3.970 0.000 0.000 2.000 CH2CHO 2 436.000 3.970 0.000 0.000 2.000 C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *

C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * C3H3 2 252.000 4.760 0.000 0.000 1.000 ! JAM aC3H4 1 252.000 4.760 0.000 0.000 1.000 pC3H4 1 252.000 4.760 0.000 0.000 1.000 cC3H4 1 252.000 4.760 0.000 0.000 1.000CH2OCH2 1 252.000 4.760 0.000 0.000 1.000CH2OCH 1 252.000 4.760 0.000 0.000 1.000CH3CH2CHO 1 252.000 4.760 0.000 0.000 1.000

C4H 1 357.000 5.180 0.000 0.000 1.000 C4H2 1 357.000 5.180 0.000 0.000 1.000 H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * iC4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM nC4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM C4H4 2 357.000 5.180 0.000 0.000 1.000 ! JAM iC4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM nC4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM

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C4H5-2 2 357.000 5.180 0.000 0.000 1.000 !C4H6 2 357.000 5.180 0.000 0.000 1.000 C4H6-2 2 357.000 5.180 0.000 0.000 1.000C4H612 2 357.000 5.180 0.000 0.000 1.000 CH3CHOCH2 2 357.000 5.180 0.000 0.000 1.000

C5H2 1 357.000 5.180 0.000 0.000 1.000 C5H3 1 357.000 5.180 0.000 0.000 1.000 C5H5 1 357.000 5.180 0.000 0.000 1.000 C5H6 1 357.000 5.180 0.000 0.000 1.000 lC5H7 1 357.000 5.180 0.000 0.000 1.000C4H6O25 1 357.000 5.180 0.000 0.000 1.000C4H6O23 1 357.000 5.180 0.000 0.000 1.000C4H4O 1 357.000 5.180 0.000 0.000 1.000CH2CHCO 1 357.000 5.180 0.000 0.000 1.000CH3CHOCH2 1 357.000 5.180 0.000 0.000 1.000CH2CHCHCHO 1 357.000 5.180 0.000 0.000 1.000CH3CHCHCO 1 357.000 5.180 0.000 0.000 1.000C2H3CHOCH2 1 357.000 5.180 0.000 0.000 1.000CH3CHCHCHO 1 357.000 5.180 0.000 0.000 1.000

C6H 1 357.000 5.180 0.000 0.000 1.000 C6H2 1 357.000 5.180 0.000 0.000 1.000 C6H3 2 357.000 5.180 0.000 0.000 1.000 ! l-C6H4 2 412.300 5.349 0.000 0.000 1.000 !(JAM) nC6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM) i-C6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM) l-C6H6 2 412.300 5.349 0.000 0.000 1.000 !(SVE) n-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM) i-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM) C6H8 2 412.300 5.349 0.000 0.000 1.000 !(JAM)

HE 0 10.200 2.576 0.000 0.000 0.000 ! * H 0 145.000 2.050 0.000 0.000 0.000 H2 1 38.000 2.920 0.000 0.790 280.000 H2O 2 572.400 2.605 1.844 0.000 4.000 H2O2 2 107.400 3.458 0.000 0.000 3.800 HO2 2 107.400 3.458 0.000 0.000 1.000 ! * N2 1 97.530 3.621 0.000 1.760 4.000 O 0 80.000 2.750 0.000 0.000 0.000 O2 1 107.400 3.458 0.000 1.600 3.800 OH 1 80.000 2.750 0.000 0.000 0.000OH* 1 80.000 2.750 0.000 0.000 0.000

The Lennard-Jones parameters of polycyclic aromatic hydrocarbons were estimated based on the critical temperature and pressure. See H. Wang and M. Frenklach, "Transport Properties of Polycyclic Aromatic Hydrocarbons for Flame Modeling." Combustion and Flame, 96:163-170 (1994)

c-C6H4 2 464.8 5.29 0.00 10.32 0.000 ! benzeC6H6 2 464.8 5.29 0.00 10.32 0.000 ! benzeC6H5 2 464.8 5.29 0.00 10.32 0.000 ! benzeC6H5CH3 2 495.3 5.68 0.43 12.30 1.000 !C6H5C2H3 2 546.2 6.00 0.13 15.00 1.000 !C6H5CH2 2 495.3 5.68 0.43 12.30 1.000 !C6H5C2H 2 535.6 5.72 0.77 12.00 1.000 !A2 2 630.4 6.18 0.00 16.50 1.000 !c-C6H7 2 464.8 5.29 0.00 10.32 0.000 ! benzeC5H4O 2 464.8 5.29 0.00 10.32 0.000 ! benzeC5H5O 2 464.8 5.29 0.00 10.32 0.000 ! benzeC5H4OH 2 464.8 5.29 0.00 10.32 0.000 ! benzeC6H5O 2 464.8 5.29 0.00 10.32 0.000 ! benzeC6H5OH 2 464.8 5.29 0.00 10.32 0.000 ! benze

aC3H5 2 266.800 4.982 0.000 0.000 1.000CH3CCH2 2 266.800 4.982 0.000 0.000 1.000CH3CHCH 2 266.800 4.982 0.000 0.000 1.000

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C3H6 2 266.800 4.982 0.000 0.000 1.000C3H7 2 266.800 4.982 0.000 0.000 1.000C4H6 2 357.000 5.180 0.000 0.000 1.000iC3H7 2 266.800 4.982 0.000 0.000 1.000nC3H7 2 266.800 4.982 0.000 0.000 1.000C3H8 2 266.800 4.982 0.000 0.000 1.000C4H 1 357.000 5.180 0.000 0.000 1.000C4H2 1 357.000 5.180 0.000 0.000 1.000C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *iC4H5 2 357.000 5.176 0.000 0.000 1.000C4H6 2 357.000 5.176 0.000 0.000 1.000C4H7 2 357.000 5.176 0.000 0.000 1.000iC4H7 2 357.000 5.176 0.000 0.000 1.000C4H81 2 357.000 5.176 0.000 0.000 1.000C4H82 2 357.000 5.176 0.000 0.000 1.000iC4H8 2 357.000 5.176 0.000 0.000 1.000tC4H9 2 357.000 5.176 0.000 0.000 1.000iC4H9 2 357.000 5.176 0.000 0.000 1.000pC4H9 2 357.000 5.176 0.000 0.000 1.000sC4H9 2 357.000 5.176 0.000 0.000 1.000C4H10 2 357.000 5.176 0.000 0.000 1.000iC4H10 2 357.000 5.176 0.000 0.000 1.000CH3COCH3 2 357.000 5.176 0.000 0.000 1.000C2H3CHO 2 357.000 5.176 0.000 0.000 1.000iC4H7O 2 450.000 5.500 0.000 0.000 1.000 ! JAMCH3CHO 2 436.000 3.970 0.000 0.000 2.000CH3CO 2 436.000 3.970 0.000 0.000 2.000

C5H7 1 357.000 5.180 0.000 0.000 1.000C6H5CH2O 2 572 5.82 1.7 0.0 1.0C5H5O(2,4) 2 494 5.2 1.6 0.0 1.0C5H5O(1,2) 2 494 5.2 1.6 0.0 1.0C5H5O(1,3) 2 494 5.2 1.6 0.0 1.0C4H5 2 329 5.1 0.0 0.0 1.0c-C4H5 2 329 5.1 0.0 0.0 1.0C6H5CO 2 593 5.5 2.8 0.0 1.0C6H5CHO 2 593 5.47 2.8 0.0 1.0C6H5C2H5 2 485 5.425 0.4 0.0 1.0C6H4O2 2 485 5.425 0.4 0.0 1.0HOC6H4CH3 2 567 5.60 1.6 0.0 1.0C6H5CH2OH 2 572 5.82 1.7 0.0 1.0bi-C6H5CH2 2 620 7.24 0.0 0.0 1.0C5H5OH 2 464.800 5.290 0.000 10.320 0.000 ! as C5H4OH, ZD99C5H4OH 2 464.800 5.290 0.000 10.320 0.000 ! benzeo-C6H4 2 464.8 5.29 0.00 10.32 0.000 ! benzeC6H5C6H5 2 676.5 6.31 0.00 20.00 1.000 ! bipheOC6H4CH3 2 567 5.6 1.6 0.0 1.000C10H8 2 630.4 6.18 0.00 16.50 1.000 ! naphthaleneC6H4CH3 2 495.3 5.68 0.43 12.30 1.000 !

NC12H26 2 789.980 7.047 0.000 0.000 1.000 ! n-dodecanePXC12H25 2 789.980 7.047 0.000 0.000 1.000 ! SXC12H25 2 789.980 7.047 0.000 0.000 1.000 ! S2XC12H25 2 789.980 7.047 0.000 0.000 1.000 ! S3XC12H25 2 789.980 7.047 0.000 0.000 1.000 ! S4XC12H25 2 789.980 7.047 0.000 0.000 1.000 ! S5XC12H25 2 789.980 7.047 0.000 0.000 1.000 ! C12H24 2 775.294 7.090 0.000 0.000 1.000 ! 1-dodecenePXC12H23 2 775.294 7.090 0.000 0.000 1.000 ! NC11H24 2 750.460 6.834 0.000 0.000 1.000 ! n-undecanePXC11H23 2 750.460 6.834 0.000 0.000 1.000 ! SXC11H23 2 750.460 6.834 0.000 0.000 1.000 ! S2XC11H23 2 750.460 6.834 0.000 0.000 1.000 ! S3XC11H23 2 750.460 6.834 0.000 0.000 1.000 ! S4XC11H23 2 750.460 6.834 0.000 0.000 1.000 ! S5XC11H23 2 750.460 6.834 0.000 0.000 1.000 ! C11H22 2 763.817 6.688 0.000 0.000 1.000 ! 1-undecenePXC11H21 2 763.817 6.688 0.000 0.000 1.000 ! NC10H22 2 704.917 6.675 0.000 0.000 1.000 ! n-decanePXC10H21 2 704.917 6.675 0.000 0.000 1.000 !SXC10H21 2 704.917 6.675 0.000 0.000 1.000 !

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S2XC10H21 2 704.917 6.675 0.000 0.000 1.000 !S3XC10H21 2 704.917 6.675 0.000 0.000 1.000 !S4XC10H21 2 704.917 6.675 0.000 0.000 1.000 !C10H20 2 698.122 6.578 0.000 0.000 1.000 ! 1-decenePXC10H19 2 698.122 6.578 0.000 0.000 1.000 ! NC9H20 2 660.032 6.467 0.000 0.000 1.000 ! n-nonanePXC9H19 2 660.032 6.467 0.000 0.000 1.000 ! SXC9H19 2 660.032 6.467 0.000 0.000 1.000 ! S2XC9H19 2 660.032 6.467 0.000 0.000 1.000 ! S3XC9H19 2 660.032 6.467 0.000 0.000 1.000 ! S4XC9H19 2 660.032 6.467 0.000 0.000 1.000 ! C9H18 2 655.390 6.331 0.000 0.000 1.000 ! 1-nonenePXC9H17 2 655.390 6.331 0.000 0.000 1.000 ! NC8H18 2 613.127 6.250 0.000 0.000 1.000 ! n-octanePXC8H17 2 613.127 6.250 0.000 0.000 1.000 ! SXC8H17 2 613.127 6.250 0.000 0.000 1.000 ! S2XC8H17 2 613.127 6.250 0.000 0.000 1.000 ! S3XC8H17 2 613.127 6.250 0.000 0.000 1.000 ! C8H16 2 608.488 6.100 0.000 0.000 1.000 ! 1-octenePXC8H15 2 608.488 6.100 0.000 0.000 1.000 ! NC7H16 2 564.030 6.004 0.000 0.000 1.000 ! n-heptanePXC7H15 2 564.030 6.004 0.000 0.000 1.000 ! SXC7H15 2 564.030 6.004 0.000 0.000 1.000 ! S2XC7H15 2 564.030 6.004 0.000 0.000 1.000 ! S3XC7H15 2 564.030 6.004 0.000 0.000 1.000 ! C7H14 2 557.947 5.876 0.000 0.000 1.000 ! 1-heptenePXC7H13 2 557.947 5.876 0.000 0.000 1.000 ! NC6H14 2 512.225 5.742 0.000 0.000 1.000 ! n-hexanePXC6H13 2 512.225 5.742 0.000 0.000 1.000 ! SXC6H13 2 512.225 5.742 0.000 0.000 1.000 ! S2XC6H13 2 512.225 5.742 0.000 0.000 1.000 ! C6H12 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexenePXC6H11 2 504.629 5.628 0.000 0.000 1.000 ! NC5H12 2 458.182 5.445 0.000 0.000 1.000 ! n-pentanePXC5H11 2 458.182 5.445 0.000 0.000 1.000 ! SXC5H11 2 458.182 5.445 0.000 0.000 1.000 ! S2XC5H11 2 458.182 5.445 0.000 0.000 1.000 ! C5H10 2 448.508 5.342 0.000 0.000 1.000 ! 1-pentenePXC5H9 2 448.508 5.342 0.000 0.000 1.000 ! PC12H25O2 2 805.031 7.102 0.000 0.000 1.000P12OOHX2 2 805.031 7.102 0.000 0.000 1.000SOO12OOH 2 877.052 7.457 0.000 0.000 1.000OC12OOH 2 839.348 7.273 0.000 0.000 1.000

CH3-2-C5H11 2 512.225 5.742 0.000 0.000 1.000 ! n-hexaneCH3-2-C5H10-5 2 512.225 5.742 0.000 0.000 1.000 ! n-hexaneCH3-2-C5H10-4 2 512.225 5.742 0.000 0.000 1.000 ! n-hexaneCH3-2-C5H10-3 2 512.225 5.742 0.000 0.000 1.000 ! n-hexaneCH3-2-C5H10-2 2 512.225 5.742 0.000 0.000 1.000 ! n-hexaneCH3-2-C5H10-1 2 512.225 5.742 0.000 0.000 1.000 ! n-hexaneCH3-2-C4H8-4 2 458.182 5.445 0.000 0.000 1.000 ! n-pentaneCH3-3-C4H7-1 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneC5H10-2 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneCH3-2-C6H13 2 564.030 6.004 0.000 0.000 1.000 ! n-heptaneCH3-2-C6H12-6 2 564.030 6.004 0.000 0.000 1.000 ! n-heptaneCH3-2-C6H12-5 2 564.030 6.004 0.000 0.000 1.000 ! n-heptaneCH3-2-C6H12-4 2 564.030 6.004 0.000 0.000 1.000 ! n-heptaneCH3-2-C6H12-3 2 564.030 6.004 0.000 0.000 1.000 ! n-heptaneCH3-2-C6H12-2 2 564.030 6.004 0.000 0.000 1.000 ! n-heptaneCH3-2-C6H12-1 2 564.030 6.004 0.000 0.000 1.000 ! n-heptaneCH3-4-C5H9-1 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneC6H12-2 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneCH3-25-C6H12 2 613.127 6.250 0.000 0.000 1.000 ! n-octaneCH3-25-C6H11-1 2 613.127 6.250 0.000 0.000 1.000 ! n-octaneCH3-25-C6H11-2 2 613.127 6.250 0.000 0.000 1.000 ! n-octaneCH3-25-C6H11-3 2 613.127 6.250 0.000 0.000 1.000 ! n-octaneCH3-5-C6H11-2 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneCH3-5-C6H11-1 2 557.947 5.876 0.000 0.000 1.000 ! 1-heptene

C6H11 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneSXC6H11 2 504.629 5.628 0.000 0.000 1.000 !

148


S2XC6H11 2 504.629 5.628 0.000 0.000 1.000 !SAXC6H11 2 504.629 5.628 0.000 0.000 1.000 !cC6H11 2 464.8 5.29 0.00 0.000 1.000 ! benzecC6H10 2 464.8 5.29 0.00 0.000 1.000 ! benzecC6H11O2 2 464.8 5.29 0.00 0.000 1.000 ! cC6H10O2H-2 2 464.8 5.29 0.00 0.000 1.000 ! SOOcC6O2H 2 464.8 5.29 0.00 0.000 1.000 !SOOcC6O 2 464.8 5.29 0.00 0.000 1.000 !PXCH2cC5H9 2 464.8 5.29 0.00 0.000 1.000 ! benzeCH2cC5H8 2 464.8 5.29 0.00 0.000 1.000 ! benzeC6H10-13 2 504.629 5.628 0.000 0.000 1.000 !SAX4-2C6H11 2 504.629 5.628 0.000 0.000 1.000 !PXCH2-4-1C5H9 2 504.629 5.628 0.000 0.000 1.000 !CH3cC5H83 2 464.8 5.29 0.00 0.000 1.000 ! benzecC5H9 2 357.000 5.180 0.000 0.000 1.000 ! C5H6cC5H8 2 357.000 5.180 0.000 0.000 1.000 ! C5H6SXC5H9 2 357.000 5.180 0.000 0.000 1.000C5H8-13 2 357.000 5.180 0.000 0.000 1.000C5H8-12 2 357.000 5.180 0.000 0.000 1.000C5H8-14 2 357.000 5.180 0.000 0.000 1.000PXCH2-3-1C4H7 2 357.000 5.180 0.000 0.000 1.000SAXC5H9 2 357.000 5.180 0.000 0.000 1.000! ! Cycloalkanes model species!C4H9cC6H11 2 717.126 6.229 0.13 15.00 1.000 ! C6H5C2H3C4H9cC6H10OO 2 717.126 6.229 0.13 15.00 1.000 ! C6H5C2H3C4H9cC6H9OOH 2 717.126 6.229 0.13 15.00 1.000 ! C6H5C2H3C5H84C4H9CHO 2 717.126 6.229 0.13 15.00 1.000 ! C6H5C2H3C4H9cC6H9O3 2 717.126 6.229 0.13 15.00 1.000 ! C6H5C2H3

C10H20-5 2 698.122 6.578 0.000 0.000 1.000 ! 1-deceneC4H9-2-1C6H11 2 698.122 6.578 0.000 0.000 1.000 ! CH3-5-1C9H17 2 698.122 6.578 0.000 0.000 1.000 ! C3H7-3-1C7H13 2 698.122 6.578 0.000 0.000 1.000 ! C2H5-4-1C8H15 2 698.122 6.578 0.000 0.000 1.000 ! PXC4H8cC6H11 2 546.2 6.00 0.13 15.00 1.000 ! C6H5C2H3 SXC4H8cC6H11 2 546.2 6.00 0.13 15.00 1.000 ! S2XC4H8cC6H11 2 546.2 6.00 0.13 15.00 1.000 ! S3XC4H8cC6H11 2 546.2 6.00 0.13 15.00 1.000 ! C4H9TXcC6H10 2 546.2 6.00 0.13 15.00 1.000 ! C4H9S2XcC6H10 2 546.2 6.00 0.13 15.00 1.000 ! C4H9S3XcC6H10 2 546.2 6.00 0.13 15.00 1.000 ! C4H9S4XcC6H10 2 546.2 6.00 0.13 15.00 1.000 ! PX10-4C10H19 2 698.122 6.578 0.000 0.000 1.000 ! 1-decenePXC4H8-2-1C6H11 2 698.122 6.578 0.000 0.000 1.000 ! PX10-5C10H19 2 698.122 6.578 0.000 0.000 1.000 ! PXC3H6-3-1C7H13 2 698.122 6.578 0.000 0.000 1.000 ! S4XC10H19 2 698.122 6.578 0.000 0.000 1.000 ! PXC2H4-4-1C8H15 2 698.122 6.578 0.000 0.000 1.000 ! PXCH2-5-1C9H17 2 698.122 6.578 0.000 0.000 1.000 ! SAX6-4C10H19 2 698.122 6.578 0.000 0.000 1.000 ! SAX4-5C10H19 2 698.122 6.578 0.000 0.000 1.000 ! SAXC10H19 2 698.122 6.578 0.000 0.000 1.000 ! SAXC4H8-2-1C6H11 2 698.122 6.578 0.000 0.000 1.000 ! C3H7-3-TAX1C7H13 2 698.122 6.578 0.000 0.000 1.000 ! C2H5-4-SAX1C8H14 2 698.122 6.578 0.000 0.000 1.000 ! CH3-5-SAX1C9H16 2 698.122 6.578 0.000 0.000 1.000 !

C3H7cC6H11 2 670.219 6.032 0.13 15.00 1.000 ! C6H5C2H3C3H7cC6H10OO 2 670.219 6.032 0.13 15.00 1.000 ! C6H5C2H3 C3H7cC6H9OOH 2 670.219 6.032 0.13 15.00 1.000 ! C6H5C2H3C5H84C3H7CHO 2 670.219 6.032 0.13 15.00 1.000 ! C6H5C2H3 C3H7cC6H9O3 2 670.219 6.032 0.13 15.00 1.000 ! C6H5C2H3

C9H18-4 2 655.390 6.331 0.000 0.000 1.000 ! 1-noneneC3H7-2-1C6H11 2 655.390 6.331 0.000 0.000 1.000 !C3H7-3-1C6H11 2 655.390 6.331 0.000 0.000 1.000 !CH3-4-1C8H15 2 655.390 6.331 0.000 0.000 1.000 !C2H5-4-1C7H13 2 655.390 6.331 0.000 0.000 1.000 !PXC3H6cC6H11 2 546.2 6.00 0.13 15.00 1.000 ! C6H5C2H3

149


SXC3H6cC6H11 2 546.2 6.00 0.13 15.00 1.000 !S2XC3H6cC6H11 2 546.2 6.00 0.13 15.00 1.000 !C3H7S2XcC6H10 2 546.2 6.00 0.13 15.00 1.000 !C3H7S3XcC6H10 2 546.2 6.00 0.13 15.00 1.000 !C3H7TXcC6H10 2 546.2 6.00 0.13 15.00 1.000 !C3H7S4XcC6H10 2 546.2 6.00 0.13 15.00 1.000 !PX9-3C9H17 2 655.390 6.331 0.000 0.000 1.000 !PX9-4C9H17 2 655.390 6.331 0.000 0.000 1.000 !C3H7-2-PXC6H10 2 655.390 6.331 0.000 0.000 1.000 !S3XC9H17 2 655.390 6.331 0.000 0.000 1.000 !PXC3H6-3-1C6H11 2 655.390 6.331 0.000 0.000 1.000 !PXC2H4-4-1C7H13 2 655.390 6.331 0.000 0.000 1.000 !PXCH2-5-1C8H15 2 655.390 6.331 0.000 0.000 1.000 !SAX5-3C9H17 2 655.390 6.331 0.000 0.000 1.000 !C3H7-3-TAX1C6H10 2 655.390 6.331 0.000 0.000 1.000 !C3H7-2-SAXC6H10 2 655.390 6.331 0.000 0.000 1.000 !SAX6-4C9H17 2 655.390 6.331 0.000 0.000 1.000 !SAXC9H17 2 655.390 6.331 0.000 0.000 1.000 !C2H5-4-SAX1C7H12 2 655.390 6.331 0.000 0.000 1.000 !CH3-5-SAX1C8H14 2 655.390 6.331 0.000 0.000 1.000 !C3H5cC6H11 2 630.303 5.769 0.13 15.00 1.000 ! C6H5C2H3

C2H5cC6H11 2 546.2 6.00 0.13 15.00 1.000 ! C2H5cC6H10OO 2 546.2 6.00 0.13 15.00 1.000 !C2H5cC6H9OOH 2 546.2 6.00 0.13 15.00 1.000 !C5H84C2H5CHO 2 546.2 6.00 0.13 15.00 1.000 !C2H5cC6H9O3 2 546.2 6.00 0.13 15.00 1.000 !

C8H16-3 2 608.488 6.100 0.000 0.000 1.000 ! 1-octene C2H5-2-1C6H11 2 608.488 6.100 0.000 0.000 1.000 ! CH3-5-1C7H13 2 608.488 6.100 0.000 0.000 1.000 ! C2H5-4-1C6H11 2 608.488 6.100 0.000 0.000 1.000 ! C2H5-3-1C6H11 2 608.488 6.100 0.000 0.000 1.000 ! PXC2H4cC6H11 2 546.2 6.00 0.13 15.00 1.000 ! C6H5C2H3SXC2H4cC6H11 2 546.2 6.00 0.13 15.00 1.000 ! C2H5TXcC6H10 2 546.2 6.00 0.13 15.00 1.000 ! C2H5S2XcC6H10 2 546.2 6.00 0.13 15.00 1.000 ! C2H5S3XcC6H10 2 546.2 6.00 0.13 15.00 1.000 ! C2H5S4XcC6H10 2 546.2 6.00 0.13 15.00 1.000 ! PX8-2C8H15 2 608.488 6.100 0.000 0.000 1.000 ! 1-octeneC2H5-2-PXC6H10 2 608.488 6.100 0.000 0.000 1.000 ! PX8-3C8H15 2 608.488 6.100 0.000 0.000 1.000 ! C2H5-3-PXC6H10 2 608.488 6.100 0.000 0.000 1.000 ! S2XC8H15 2 608.488 6.100 0.000 0.000 1.000 ! PXC2H4-4-1C6H11 2 608.488 6.100 0.000 0.000 1.000 ! PXCH2-5-1C7H13 2 608.488 6.100 0.000 0.000 1.000 ! SAX4-2C8H15 2 608.488 6.100 0.000 0.000 1.000 ! C2H5-2-SAX1C6H10 2 608.488 6.100 0.000 0.000 1.000 ! SAX5-3C8H15 2 608.488 6.100 0.000 0.000 1.000 ! C2H5-3-TAX1C6H10 2 608.488 6.100 0.000 0.000 1.000 ! SAXC8H15 2 608.488 6.100 0.000 0.000 1.000 ! C2H5-4-SAX1C6H10 2 608.488 6.100 0.000 0.000 1.000 ! CH3-5-SAX1C7H12 2 608.488 6.100 0.000 0.000 1.000 ! PX1-4C8H15 2 608.488 6.100 0.000 0.000 1.000 ! PX1-3C8H15 2 608.488 6.100 0.000 0.000 1.000 ! S4XC8H15 2 608.488 6.100 0.000 0.000 1.000 ! PXC2H4-2-1C6H11 2 608.488 6.100 0.000 0.000 1.000 ! PXCH2-3-1C7H13 2 608.488 6.100 0.000 0.000 1.000 ! C2H3cC6H11 2 568.428 5.642 0.13 15.00 1.000 ! C6H5C2H3 C8H14-13 2 608.488 6.100 0.000 0.000 1.000 !

CH3cC6H11 2 495.3 5.68 0.43 12.30 1.000 ! C6H5CH3CH3cC6H10OO 2 495.3 5.68 0.43 12.30 1.000 ! C6H5CH3 CH3cC6H9OOH 2 495.3 5.68 0.43 12.30 1.000 ! C6H5CH3 C5H84CH3CHO 2 495.3 5.68 0.43 12.30 1.000 ! C6H5CH3 CH3cC6H9O3 2 495.3 5.68 0.43 12.30 1.000 ! C6H5CH3

CH2-3-1C7H12 2 557.947 5.876 0.000 0.000 1.000 ! 1-heptene PXCH2-2-C6H13 2 557.947 5.876 0.000 0.000 1.000 !CH3-2-SXC6H12 2 557.947 5.876 0.000 0.000 1.000 !C7H14-2 2 557.947 5.876 0.000 0.000 1.000 !

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CH3-2-1C6H11 2 557.947 5.876 0.000 0.000 1.000 !CH3-5-1C6H11 2 557.947 5.876 0.000 0.000 1.000 !CH3-4-1C6H11 2 557.947 5.876 0.000 0.000 1.000 !CH3-3-1C6H11 2 557.947 5.876 0.000 0.000 1.000 !PXCH2cC6H11 2 495.3 5.68 0.43 12.30 1.000 ! C6H5CH3CH3TXcC6H10 2 495.3 5.68 0.43 12.30 1.000 ! CH3S2XcC6H10 2 495.3 5.68 0.43 12.30 1.000 !CH3S4XcC6H10 2 495.3 5.68 0.43 12.30 1.000 ! CH3S3XcC6H10 2 495.3 5.68 0.43 12.30 1.000 ! 1-heptene CH3-2-PXC6H10 2 557.947 5.876 0.000 0.000 1.000 !PX7-2C7H13 2 557.947 5.876 0.000 0.000 1.000 !CH3-3-PXC6H10 2 557.947 5.876 0.000 0.000 1.000 !SXC7H13 2 557.947 5.876 0.000 0.000 1.000 !SAXC7H13 2 557.947 5.876 0.000 0.000 1.000 !CH3-4-PXC6H10 2 557.947 5.876 0.000 0.000 1.000 !PXCH2-5-1C6H11 2 557.947 5.876 0.000 0.000 1.000 !CH3-5-SAXC6H10 2 557.947 5.876 0.000 0.000 1.000 !SAX4-2C7H13 2 557.947 5.876 0.000 0.000 1.000 !CH3-4-SAXC6H10 2 557.947 5.876 0.000 0.000 1.000 !CH3-2-SAXC6H10 2 557.947 5.876 0.000 0.000 1.000 !CH3-3-TAXC6H10 2 557.947 5.876 0.000 0.000 1.000 !PAXCH2-2-1C6H11 2 557.947 5.876 0.000 0.000 1.000 !PX1-3C7H13 2 557.947 5.876 0.000 0.000 1.000 !PXCH2-3-1C6H11 2 557.947 5.876 0.000 0.000 1.000 !S3XC7H13 2 557.947 5.876 0.000 0.000 1.000 !PXC2H4-2-1C5H9 2 557.947 5.876 0.000 0.000 1.000 !C2H5-2-SAX1C5H9 2 557.947 5.876 0.000 0.000 1.000 !C7H12-13 2 557.947 5.876 0.000 0.000 1.000 !C7H12-16 2 557.947 5.876 0.000 0.000 1.000 !CH2-3-1C6H10 2 557.947 5.876 0.000 0.000 1.000 !CH2cC6H10 2 537.375 5.348 0.43 12.30 1.000 ! C6H5CH3

cC6H12 2 464.8 5.29 0.00 0.000 1.000 ! benzecC6H11OO 2 464.8 5.29 0.00 0.000 1.000 ! benzecC6H10OOH 2 464.8 5.29 0.00 0.000 1.000 ! benzeC5H9CHO 2 464.8 5.29 0.00 0.000 1.000 ! benzeC6H10O3 2 464.8 5.29 0.00 0.000 1.000 ! benze

CH3-2-1C5H9 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexenePXCH2-3-1C5H9 2 504.629 5.628 0.000 0.000 1.000 ! PX1-3C6H11 2 504.629 5.628 0.000 0.000 1.000 !PAXCH2-2-1C5H9 2 504.629 5.628 0.000 0.000 1.000 ! PX6-2C6H11 2 504.629 5.628 0.000 0.000 1.000 ! PXC2H4-2-1C4H7 2 504.629 5.628 0.000 0.000 1.000 ! CH3S3XcC5H8 2 495.3 5.68 0.43 12.30 1.000 ! C6H5CH3 C6H10-15 2 504.629 5.628 0.000 0.000 1.000 ! C6H10-12 2 504.629 5.628 0.000 0.000 1.000 ! C2H5-2-C4H513 2 504.629 5.628 0.000 0.000 1.000 ! CH2-3-1C5H8 2 504.629 5.628 0.000 0.000 1.000 !C2H3-2-1C4H7 2 504.629 5.628 0.000 0.000 1.000 !SAXC6H9-13 2 504.629 5.628 0.000 0.000 1.000 ! SAXC6H9-15 2 504.629 5.628 0.000 0.000 1.000 !SAXcC6H9 2 464.8 5.29 0.00 0.000 1.000 ! benzeCH2-3-SAXC5H7 2 504.629 5.628 0.000 0.000 1.000 !cC6H8-13 2 464.8 5.29 0.00 0.000 1.000 ! C6H8-135 2 504.629 5.628 0.000 0.000 1.000 !SAXcC6H7 2 464.8 5.29 0.00 0.000 1.000 ! PXCH2-2-C4H9 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneCH3-2-1C4H7 2 448.508 5.342 0.000 0.000 1.000 !C2H3cC3H5 2 357.000 5.180 0.000 0.000 1.000 ! C5H6 PAXCH2-2-1C4H7 2 448.508 5.342 0.000 0.000 1.000 ! CH3-2-PXC4H6 2 448.508 5.342 0.000 0.000 1.000 ! PX5-2C5H9 2 448.508 5.342 0.000 0.000 1.000 ! CH3-2-C4H5-13 2 448.508 5.342 0.000 0.000 1.000 ! PAXCH2-2-C4H5 2 448.508 5.342 0.000 0.000 1.000 ! SAXC4H7 2 357.000 5.176 0.000 0.000 1.000 ! C4H7

SAXC4H7 2 357.000 5.176 0.000 0.000 1.000 ! C4H7 C6H5CHCH3 2 546.2 6.00 0.00 0.00 1.000 ! C6H5CH2CH2 2 546.2 6.00 0.00 0.00 1.000 ! C6H5CCH2 2 546.2 6.00 0.00 0.00 1.000 !

151


C6H5CHCH 2 546.2 6.00 0.00 0.00 1.000 ! C6H5CH2HCO 2 630.4 6.18 0.00 0.00 1.000 ! C6H5CH2CO 2 630.4 6.18 0.00 0.00 1.000 ! C6H5COCH2 2 630.4 6.18 0.00 0.00 1.000 ! C6H4C2H3 2 546.2 6.00 0.00 0.00 1.000 ! C6H5CHCO 2 630.4 6.18 0.00 0.00 1.000 ! C6H4C2H 2 546.2 6.00 0.00 0.00 1.000 ! C6H5C3H7 2 630.4 6.18 0.00 0.00 1.000 !C6H5C3H6JA 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C3H6JB 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C3H6JC 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C3H5-1 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C3H5-2 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C3H4 2 630.4 6.18 0.00 0.00 1.000 ! PBOJ 2 630.4 6.18 0.00 0.00 1.000 ! PBO 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C4H9 2 630.4 6.18 0.00 0.00 1.000 !AC6H5C4H8 2 630.4 6.18 0.00 0.00 1.000 ! BC6H5C4H8 2 630.4 6.18 0.00 0.00 1.000 ! CC6H5C4H8 2 630.4 6.18 0.00 0.00 1.000 ! DC6H5C4H8 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C4H7-3 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C4H7-2 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C4H7-1 2 630.4 6.18 0.00 0.00 1.000 ! BC6H5C4H6-3 2 630.4 6.18 0.00 0.00 1.000 ! CC6H5C4H6-1 2 630.4 6.18 0.00 0.00 1.000 ! DC6H5C4H6-1 2 630.4 6.18 0.00 0.00 1.000 ! C6H5C4H5 2 630.4 6.18 0.00 0.00 1.000 ! IC8H18 2 608.488 6.100 0.000 0.000 1.000 ! 1-octene AC8H17 2 608.488 6.100 0.000 0.000 1.000 ! 1-octeneBC8H17 2 608.488 6.100 0.000 0.000 1.000 ! 1-octeneCC8H17 2 608.488 6.100 0.000 0.000 1.000 ! 1-octeneDC8H17 2 608.488 6.100 0.000 0.000 1.000 ! 1-octene YC7H15 2 557.947 5.876 0.000 0.000 1.000 ! 1-heptenePC7H15 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneNEOC6H14 2 512.225 5.742 0.000 0.000 1.000 ! n-hexaneNEOC5H12 2 458.182 5.445 0.000 0.000 1.000 ! n-pentaneNEOC5H11 2 458.182 5.445 0.000 0.000 1.000 ! n-pentaneIC8H16 2 608.488 6.100 0.000 0.000 1.000 ! 1-octeneXC7H14 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneYC7H14 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneOC7H14 2 557.947 5.876 0.000 0.000 1.000 ! 1-heptenePC7H14 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneIC8H15 2 608.488 6.100 0.000 0.000 1.000 ! 1-octeneJC8H16 2 608.488 6.100 0.000 0.000 1.000 ! 1-octeneHC6H13 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneNEOC6H12 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneOC7H13-N 2 557.947 5.876 0.000 0.000 1.000 ! 1-heptenePC7H13-O 2 557.947 5.876 0.000 0.000 1.000 ! 1-heptenePC7H13-N 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneCC6H11-B 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneDC6H13 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneXC7H13-X1 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneXC7H13-Z 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneXC7H13-Y2 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneXC7H13-X2 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneACC6H10 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneYC7H13-X2 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneXC7H15 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneDC6H12 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneNC7H15 2 557.947 5.876 0.000 0.000 1.000 ! 1-hepteneNEOC6H11 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneAC6H13 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneEC6H13 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneBC6H13 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneFC6H13 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneGC6H13 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneAC6H12 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneBC6H12 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneCC6H12 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneAC6H11-A2 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexene

152


AC6H11-C 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneAC6H11-D 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneAC6H11-E 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneDC6H11-A 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneDC6H11-B 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneCC6H11-A 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneBC6H11-E 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneACC6H9-A 2 504.629 5.628 0.000 0.000 1.000 ! 1-hexeneDC5H11 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneBC5H11 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneBC5H10 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneAC5H10 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneCC5H10 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneCC5H9-B 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneIC5H8 2 448.508 5.342 0.000 0.000 1.000 ! 1-penteneIC5H7 2 448.508 5.342 0.000 0.000 1.000 ! 1-pentene

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