new direc)ons in hsp part 1 spling δd - pirika.com · new direc)ons in hsp part 1 spling δ ... my...
TRANSCRIPT
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NewDirec)onsinHSPPart1Spli5ngδD
HSPiPDr.HiroshiYamamoto
2017.4.5
HSP50Conference2017
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H.Yamamoto,personalHistory1967
1977
1987
1997
2007
Imarried
TookDr.degree1StGenera)onofiPhone
Myfirstprogrammableelectriccalculator.(Highschool2ndgrade)
ElementarySchoolfirstyear
MysecondPC(16bit)
HSPBirth
NeuralNetworkresearch
MOcalcula)on
Chemo-Informa)cs
G3Mac
2017: HSP50
2008
HSPiP
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PrimeNumber
CanyoudividePrimeNumber,2017?
Myanswerisalways“dependon”.2017=(44-9i)*(44+9i)Proper)esEs)ma)ondependonDataset.Hydrocarbons’Equa)onapplicabilityforXX.
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Howwecanserve2017versionofHansenSolubilityParameters?
Dependonwhat?
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CALCULATINGδD• HOMOMORPHCONCEPT(ED=EFORSIMILARHYDROCARBON
• CORRESPONDINGSTATETHEORY(CST)• CSTFIGUREFOREDFOREACHOFALIPHATIC,CYCLOALIPHATIC,ORAROMATICSTRUCTUREEDversusVforTr=T298.15./TCRITICAL
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FIGUREFOREDFORALIPHATICHYDROCARBONS
2otherchartsexistforCycloalkanesandAroma)cs.
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Thereasonwhy3chartsexist
Wecan’tapplyChartMethodformorecomplicatedmolecules.
Aroma)c+
longAlkylchain
DifferentcurvesbetweenTrandHV
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CALCULATINGδDinHSPiPδD = (nD-0.784)/0.0395 nD:Refrac)veIndex
About±1error
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δP-FinalResultAdjustedfromTrialandErrorValues
BöpcherEqua)on,cal/cm3
( ) 2222
2 22
112108µ
εε
δ ++
−= D
DP n
nV
WhenconstantsnotavailableBeerbowerEqua)on,MPa½
δP=37.4(µ)/V½
LaterFunc)onalGroupContribu)ons
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Evalua)onofδP
δP2 =12108V 2
ε −12ε + nD
2 nD2 + 2( )µ 2
IftheDipoleMoment(μ)isverysmallδPbecome0
μ=0 ε=2.52 δP=11.8
δP=37.4(µ)/V½
BöpcherEqua)on BeerbowerEqua)on
μ=0 δP=5.7symmetricalmoleculesProblemε=2.3
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Comparisonof2Equa)ons
δP(Beerbower)=δP(Böpcher)+3.5
Forsymmetricalmolecules,Hansendeterminedthembyhandviaanalogy.
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δH–FinalResult(Whatwaslevover)
EH=ET-ED-EPδH=(EH/V)
½
CHECKwherepossiblethat:
δT2=δ2
D+δ2
P+δ2
H
LaterFunc)onalGroupContribu)onsforEH
WeneedHeatofVaporiza)on@25℃(ET)beforecalcula)ngδH
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CORRESPONDINGSTATETHEORY(CST)
Δ HvRTc = 7.08( 1- Tr ) + 10.95 ω (1-Tr)0.354 0.456
Δ Hv : Heat of VaporizationTr : Reduced Temperature (T / Tc)ω : Acentric factorR : Gas constant
Pitzer-Carruth-KobayashiMethod
Hv(Lit.) [KJ/mol]
Hv
(PCK
met
hod)
[
KJ/m
ol]
10
15
20
25
30
35
40
45
50
0 10 20 30 40 50 60
y = 4.0107 + 0.85516x R= 0.95632
IfwehaveTcandω,wecancalculateHv@25℃withPCKmethod
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Func)onalGroupContribu)onMethod
MeCOO
Bu
Yamamoto
MolecularBreaktoFunc)onalGroupAlgorithm
Property=factori*FGiΣi=1
172Y-MBisimplementedinHSPiP
Proper)es:δD,δP,δH,AntoineA,B,CBP,MP,Tc,Pc,Vc,nD,MVolHv,logKow,logSsoon.
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Y-MBEs)ma)on(Cri)calProper)es)
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Y-MBEs)ma)on(EnvironmentalProper)es)
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Y-MBEs)ma)on(Otherproper)es)
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Developing2017versionofFunc)onalGroupContribu)onforHSP.
Me
COO
BuMe
COOH
Pr
NH
Bu
C4H8
C4H8
FG[δD,δP,δH]Vol
[12.9,0.7,0.1]28.85
[19.0,8.1,10.8]37.02
[15.2,0,0]94.25
[20.7,9.7,14.9]16.53
[14.7,0,0]72.2
[16.2,0,0]88.04[17.9,11.8,22.1]44.37
VolumeweightedHSPmixture
HSPmix=HSP1*φ1+HSP2*φ2
φ1+φ2
φ:VolumeFrac)on
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Can’tdetermineδDcoefficientsforeachFunc)onalGroup!
ΣFGsFactor*FGsNumber+Const.
?
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RareGases(NobleGases)
WeknowthatRareGasesbecomeliquidonlywiththeWeakVanDelWaals(VDW)Force.
Thereisverygoodcorrela)onbetweenMolecularWeightandBP
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RareGases&FluorinatedCompounds
TheperfluorocompoundsbecomeliquidwithonlyweakVDWforce.
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+Hydrocarbons
Evensamemolecularweight,hydrocarbonsneedmuchhigherboilingpoint.
WenamedthisbasecurveasδDvdw
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ChangeAxes
δDvdw=(9.0463*MW0.5+28.512)/(MVol)0.5
δD2=δDvdw2+δDfg2Newdefini)on δDforFunc)onalGroup
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SplitδDtoδDvdwandδDfg
δDvdw
MVolMW
ΣFGsFactor*FGsNumber
δDFgδD +
InterceptforδDfg=0
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2017versionofFunc)onalGroupContribu)onforHSP.
Me
COO
BuMe
COOH
Pr
NH
Bu
C4H8
C4H8
FG[(δDvdw,δDfg),δP,δH]Vol
[(11.8,7.5),0.7,0.1]28.85
[(14.5,15.2),8.1,10.8]37.02
[(10.0,12.3),0,0]94.25
[(15.6,17.8),9.7,14.9]16.53
[(10.7,14.0),0,0]72.2
[(10.3,14.0),0,0]88.04[(13.4,13.2),11.8,22.1]44.37
VolumeweightedHSPmixture
HSPmix=HSP1*φ1+HSP2*φ2
φ1+φ2
φ:VolumeFrac)on
dD=(dDvdw2+dDfg2)0.5
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HSPFGparameters
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SolventSizeEffect
n-Alkane’sDispersionTerm
Asthemoleculebecomeslarger,thesurfaceareadecreases.
δDvdwdecreasesasthesizebecomeslarger
SmallSolvent’sspecificNature
δD(δDvdw,δDfg)
Butylacetate15.6(9.93,12.03)
Methylpropylamine15.0(9.73,11.43)
16.3(9.06,13.49)Tridecanoicacid
15.5(13.34, 7.89)Water
0.1
0.8
0.5
5.4 4.9
7.0
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NewHSPDistanceDistance1967={4.0*(δD1-δD2)2+(δP1-δP2)2+(δH1-δH2)2}0.5
Distance2017={(δDvdw1-δDvdw2)2+(δDfg1-δDfg2)2+(δP1-δP2)2+(δH1-δH2)2}0.5
Polymer88solvents
Polymer88examples
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δDdetermina)onOfficialδDisnotalways“CorrectAnswer”.
Refrac)veIndexmethod YMBmethod PolarizabilityMethod
CrossCheckwithindependentmethod.
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PolarizabilityMethodCalculated4,000+moleculeswithMOPAC2012andobtainedPolarizabilityvalues.
δD= ((Polarizability*1000-719.94)/ (0.3231*MVol))0.5
PolarizabilityMethodRefrac)veIndexmethod
Almostparallel
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CrossCheckingforδDAmine Alcohol
Ester Ketone
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δPdetermina)onOfficialδPisnotalways“CorrectAnswer”.
Dipolemomentmethod
YMBmethod
qEQChargeCalcula)onMethod
CrossCheckwithindependentmethod.
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CrossCheckingforδPAmine Alcohol
Ester Ketone
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TemperatureDependencyofHSP
dD
dP
dH Hv(T)
OriginalScheme
Hv(T)=FdD(T)+FdP(T)+FdH(T)
α:Coefficientofthermalexpansion
δD(T)=(FdD(T)/Mvol(T))0.5NewSchemeδP(T)=(FdP(T)/Mvol(T))0.5
δH(T)=(FdH(T)/Mvol(T))0.5
HowcanwedetermineFdD(T),FdP(T),FdH(T) ?
Needotherdataatdifferenttemperature.
CST
CST
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CorrespondingStateTheory(CST)
Proper)es@T1mmHg/Proper)es@Tb→ Iden)cal
Verifica)onofTemperaturedependency
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log1(mmHg)=0=A– B/(T1mmHg+C)log760(mmHg)=A– B/(TB+C)
MVol
@T1mmHg @Tb
δD@T1mmHg @Tb
128.2
94.1
90.3
150.3
110.8
105.0
0.85
0.85
0.86
16.6 13.6 1.22
17.1 14.1 1.22
16.5 13.6 1.21
/
/
/
/
/
/
=
=
=
=
=
=
logP(mmHg)=A– B/(T℃+C) AntoineParametersA,B,C
iden)cal
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ConclusionBuiltFunc)onalGroupContribu)onMethod2017
NeedtosplitδDtermtoδDvdwandδDfg
BuiltnewHSPDistanceScheme2017{(δDvdw1-δDvdw2)2+(δDfg1-δDfg2)2+(δP1-δP2)2+(δH1-δH2)2}0.5
Withoutfactor4
SmallSolvent’sspecificNature
BuildingnewHSPOfficialValues2017CrossCheckingTemperaturedependentHSP
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Thenewname?PleasethinkofnewnameofHSP!
InJapan,IusedHSP2Hansen-Hiroshi-StevenSolubilityParametersforPredic)on
EHSP:EnglishforHighSchoolPrepara)on,EnhancedHighSpeedProcessorEquineHealthStudiesProgram
Keepbrandiden)tyof“HSP”Networksearchable.Imageofnewandpowerfulness.
ExpandedHSP
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HSP2
Y-Solvent2017
Y-Fit2017
SpecificJapaneseusersareusingnow
Theirfeedback, revise.
Willreleasewithinthisyear(?)
🔁
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CSTbasepoint
1mmHgT1mmHg
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Revisepolicy1. For14Kcompounds,Irankedeachmolecule.
Category1:IcheckedBarton’sBook“CRC,HandBookofofSolubilityParametersandothercohesionParameters”andselect206solvents.Category2:IcheckedHSPiPexamplesandselect83solventsCategory1-2solventsHSParewidelyusedandIdonotrevisetheseHSP.Category3:IcheckedDipper801databaseandextractSPvaluesandHeatofvaporiza)onat25℃.Forcategory3,IfOfficialtotHSPinHSPiParegoodagreement(415solvents)Category4:YMBcalcula)onresultoftotHSPandDippervaluesaregoodagreement,IimportYMBresult.(1325solvents)Category5:Verysimplemono-func)onalsolvents.(1572solvents)Category6:Halogenatedsolventsorotherimportant378solventsCategory7:Importantflavor561compoundsCategory8:Notabove.
1-2Ineverchange.OthersIrevised.
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HSPtoHSP2 δD
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HSPtoHSP2 δP
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HSPtoHSP2 δH
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InHSPiPMoreLargeFG
FGinterac)ons
≠ 3*CH3+C
version5.1?6.0?
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MoreDynamicfeatureofMolecule
30GHz
Annmonia
Cyclohexane Boat-ChairConforma)onchange
100,000)mespersecondatroomtemp.
ChangeVolumeInducedChargeKillHydrogenBond
ΔδTΔδPΔδH
EvenHydrocarbonshaveδDfg
FluorocarbonshavelipleδDfg
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EquivalentAlkaneCarbonNumber(EACN)
EACN=7.9 δDvdw=8.9
EACN=8.0 δDvdw=9.1
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SomeoftheMetalFluoridesbecomeLiquidwithonlyVDWforce
FromlevNF3,SiF4,PF5,SF6,AsF5,SeF6,WF6,ReF6,OsF6,IrF6,NpF6,UF6
PF5
PF3
SF6
SF4
TheseMetalFluoridesmayhavenoCataly)cac)vity