unifac model
TRANSCRIPT
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l x s p e g D g o m u t r r o r m f o r g l u l t i o n o f
v i q u i d e t i i t y g o 0 i n t i n t h x s p e g w o d l
e e n n d h o l n d r l d e u F i n g e l e n
P H t n P H H H
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e t r t
e o m l l d l x s p e g n d l o d o l l o n o
o 0 n n x s p e g m o d l o d p d n l n d F l F I F
s l o d d n d d o o l m n d m
l l n o n m F n l o d ( n n o m o n n n d
d d n o n d m n o o m o d l F
o m d l o d l o l l d l o o l n
o n o o n F l l o l l
n d n d n o x s p e g m o d l F
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g o n t n t
I s n t r o d t i o n I
P o r y P
P F I f k o n d F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F P
P F P w o d l F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F P
P F Q x s p e g o n d m F F F F F F F F F F F F F F F F F F F F S
P F R e l o n o m o d l F F F F F F F F F F F F F F F F F F F F F F F F F V
Q r o r m W
Q F I f k o n d F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F W
Q F P h l o m n F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F W
R l t I H
S h i i o n I Q
T g o n l i o n I S
r n I T
x o t t i o n I U
e l x s p e g r q i d I V
e F I g l l o n F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F I V
e F I F I s n m d g l l o n F F F F F F F F F F F F F F F F F F F F P H
e F P h ( n n x g o m o n n F F F F F F F F F F F F F F F F F F F F F F F F P I
e F Q e d d n x o F F F F F F F F F F F F F F F F F F F F F F F F F P P
e F R e d d n s n o n m F F F F F F F F F F F F F F F F F F F F F P Q
f o r g o d P R
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v i t o p i u r
P F I d o n o o m o n n o n n d n z n n o n o n l
o d ( n d x s p e g m o d l F e o n o n o E
o g r 3 n d g r 3 g a y n d n z n o n o T e g r o F T
P F P m n o n o o o o d n o m n
o F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F T
R F I g o m o n n l l d n d m d o 0 E
n o n E n n E o n m Q H T u F l n
l l d l D d m o n d m k D D m d
o 0 n o n E n n @ I A n d o n d m k D D
o o n @ P A F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F I P
R F P g o m o n n o m n o l n d d l o E
o 0 n o m n E n n E o n Q H T u F n E
n n @ I A d n o l d l n l o n @ P A
n d d l n F l o l n o m o m n o l
n d l n l n d l F F F F F F F F F F I P
S F I d ' n n m n o n o n l o o l d o E
l o o n F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F I R
e F I X l x s p e g D s n o d o n D g l l o n D h ( n g o m E
o n n F o j m o h ( n g o m o n n o k l k o n
n m F s o l o o k n o n o l
o o l o o o l l o o o
l o n l l F F F F F F F F F F F F F F F F F F F F F F F I V
e F P l l o n o k F r o d ( n o m o n n D m o l
o n n d m o m o n o l l
o 0 n o F o 0 n n n n
l m k d ln i n d i l o F F F F F F F F F F F F F F F F F F F F F I W
e F Q h ( n n o m o n n l k n o n o o n n d
o o o m o n n o m E d ( n d l o l k n ( l d
l o o n o n n m n l o m o n n F I W
e F R o n n o k o n d ( n n o m o n n F s n m l
o m l l o n l d o n d n d o m
o 0 n o o n F F F F F F F F F F F F F F F F F F F F F F F F F F F P H
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e F S n m o o m o n n d d d n m l l o ( l d o
o x m X n d o d ( n d n o l o
n n m n d n m F l o n d n o k
h ( n g o m o n n F F F F F F F F F F F F F F F F F F F F F F F F F F F P I
e F T d ( n o n o o n n o F o I g r 3
n d I g r 3 g a y F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F P P
e F U e o n o Rk, Qk l n l k D k o k F F F F F P P
e F V amn n o n l n l s n o n o k F m n o m e g r n d n g r P D n amn = 11.12 n danm = 61.13 amn = anm F F F F F F F F F F F F F F F F F F F F F F P Q
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v i t o l
P F I q o o l m n d m D Rk D Qk o o E o F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F U
P F P w n o n o n m D amn D anm F F F F F F F F F F F F F U
R F I o k n o m n d o F F F F F F F F F F F I H
R F P e o 0 n l l d o l d ' n m n d
o m d m d d o m p d n l n d l F W F F F F F F F I I
f F I l f n o n o m m d n d o F P R
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I s n t r o d u t i o n
s n m l n d D l l n o n D n d o d E
n o E l d l o m l E o m o n n m F l n
d o n d l d o 0 n F
i m n l m d n d d o l l d o 0 n F
l o l d m n m l n d n d o d E
l o o l l m d m o n o m n l d o o l l
o 0 n o m l l o n o d l l F o o n o n
m o d o d o d F
o j o o o n o n m o d o n l d o n o
l m d o l n m o o l m o n o m
o n o n o l l n o n l o m k o m o n d F
x s p e g m o d l o m n l d o 0 n d l o d
n I W U S p d n l n d F l I o o n o n m o d n d l o
m o d l o l m o l o o d n F
n m o l o n x s p e g n d n d o n m o n
m l n d n o d l l o n o l m n F d n o n x s p e g
m n l o d n l o m n o o n 0 n
m n l d l l F
n d l o m n o x s p e g m o d l n o k n d o o
n d d l o m o d l Y n l d d o n n d n m o n
o x s p e g m D F F k j o l d E t n n F l F Q D F l F R F
o j o o j n o d l o o m n i l
I
o l l n
l d o 0 n o m x s p e g m o d l F o m l
l m o o I S o m o n n F s l o o l o l l S
d ' n m o l d o m o n n m l n o l F o m l o
l l o o d d n d d o m o n n n n x s p e g o
d ( n o n F m l o d d n d d n o n E D o o l m E n d o
E m F
o m n n d d o d n n e l d m o d n m
o p l o g m n d f o l o x x F
I
i x e l t r d e m r k o f w r o o f t g o r o p e r t o n
I
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P o r y
P F I f k r o u n d
x s p e g r o u o n t r u t o n m o d o m n o l u t o n o u n t o n l
r o u o n n d x s e g m o d l F l m o d l o l l n
o 0 n F x s e g n l o n o q n m 9 E m l
n l F
d o r o u o n t r u t o n m o d m o l l o n o d ' E
n n o n l o n d m o d n m o o o l o n n
o l d n m o n o n l o F
d n o m o d l n m o m n
d d l l m l l n m o n o n l o F
P F P w o d l
x s p e g m o d l d l o d o m n o n o x s e g @ n l
E g m l A m o d l n d o l u t o n o u n t o n l r o u o n F
o l u t o n o u n t o n l r o u o n ) l m o d l n
o l l F s n d o o n d n l d o l o n o m o l l
o n d d o l o n o o o l n o l d n
l o k g r 3 D y r D g r @ p P F I A F l d n l o k o m
m o l l F s n r o u o n t r u t o n m o d m d l o
o ) d m o o n o n m d m o l l 9 n o n l o F
o D o 0 n d m n d o o o
n o o m o l l F
o l q n n o n m o q n o m
d l o n n d q n F x s p e g m o d o l l
o 0 n o o n l n o n E d l o n o n o n F
q n n n d ( n d d ' n n l q
n n d d l q n l o n d o n X
GE G(actual solution at T , P and x) G(ideal solution at T, P and x)
q n n o n o x s p e g n d d d n o o m n o E
l n d d l D o n @ P F I A F o m n o l D o n
@ P F P A D o d o n o n d o d ' n n z n d o m o l l
P
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n m n d d l D o n @ P F Q A D n l l d o n
n o n n o F
gE
RT
T , P
=
gE
RT
combinatorial
+
gE
RT
residual
@ P F I A
gE
RT
combinatorial
=
iComponents
xi lnxi +
1
z
2qi
lni +z
2qi ln i
@ P F P A
gE
RT
residual
= iComponents
xi kGroups
v(i)k ln k + ln (i)k @ P F Q A
o 0 n m o d o n o m d l F r n o n
d l l d o 0 n l o n F o 0 n n
d ( n d o m m o l q n X
n
TgE
ni
T,P,nj ; i=j
= RT ln i
o 0 n n l o d d d n o o m n o l n d d l
n n o n @ P F R A F
ln i = ln C + ln R @ P F R A
o m n o l k n o m x s e g m o d l e m n d E
n z S F y n l o m o n n o d n o n F o m n E
o l d X
ln Ci = lnixi
+z
2qi ln
ii
+ li ixi
j
xj lj @ P F S A
li =z
2
(riqi) (ri1)D i o n d ( n d o n @ P F T A n d i m n o n d ( n d o n @ P F U A F
i =qixij qjxj
@ P F T A
Q
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i =
rixij rjxj
@ P F U A
m z l o o d n o n n m d n d o n o m o l l k d F s m l n T n d I P F r o o l E
d o d n o n d o n o n d m l l z l o o I H D o d n o n z F l F P
m ri n d qi o m o n n m n d m o m o l l n d l o l m n d m o l l l F p o
x s p e g m o d l l l d m o o o l m n d o
m D Rk n d Qk n n o n @ P F V A v(i)k n m o o
o
k n m o l l
iF o m
Rk n d
Qk o n d o m
n d l o o l m n d T F
ri =
k
v(i)k Rk; qi =
k
v(i)k Qk @ P F V A
s n x s p e g m o d l d l o o 0 n l d
o l u t o n o r o u o n F d l d X
ln Ri =
kgroups
v(i)k
ln k ln
(i)k
@ P F W A
k o d l o 0 n n d (i)k o d l
o 0 n o o k n n o l o n o n n n o n l m o l l
o iF m (i)k n d d o o n n o m l o n
o 0 n i o m n xi 1F
o d l o 0 n n n o n @ P F I H A m
o l l d ' n o n m F m o n o o m n dd ( n d n o n @ P F I I A F Xm m o l o n o o m n m F
ln k = Qk 1 lnm
mmkm
mkmn nnm
@ P F I H A
m =QmXm
n QnXn@ P F I I A
R
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Xm =
i v(i)
m xii
k v
(i)k xi
@ P F I P A
o n o n m mn n n o n @ P F I Q A Umn n o n n n o m n d n F m amn o n o n m o o m n d n F o m o o E o n o n D amn n d anm D amn = anm F o n o n m l d o m m n l l d F
mn = exp
Umn Unn
RT
= exp
amnT
@ P F I Q A
o n o k n l o d o l l n (i)k o
o m o o n l k n d o o o n o o k n ) d i F
P F Q x s p e g r o u n d r m t r
x s p e g m o d l d ( n o d ' n o Y o n d m n o F E
o m l l l d n l o k n d m n o d o o
o o D p P F I n d P F P F o n o o
o d ' n o l m n d m D n o n
m m o l l o n m n o F
o m n d d o x s p e g m o d l X o o l m
m D Rk D o m D Qk D n d o n o n m E D amn n d anm @ n d k D mD n d n n ( d ' n o A F
l P F I l m l o x s p e g o n d m F i m E
l o m n o n o n m l d n l P F P F
m o m o d l n l d o o ( o n E
o n F m n o m l l d o n m n l o E l d l E
m d n d n o n d n n F l F R D d F l F T F
l o h o m n d h f n k o n n l l l d m n l
o E l d l m d U F d n k o n n l n d d n d
o n n l l n m n l d F
S
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ENZENEB
HC
HC
CH
CH
CH
CH
CETONEA
CH3
CH3
C=O
p i r P F I X d o n o o m o n n o n n d n z n n o n o n l
o d ( n d x s p e g m o d l F e o n o n o o g r 3 n d
g r 3 g a y n d n z n o n o T e g r o F
CH2
CH3
CHC
CH2
Subgroups Main group
p i r P F P X m n o n o o o o d n o m n
o
T
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l P F I X q o o l m n d m D Rk D Qk o o E o
w i n q r o r o Rk Qk
I g r 2 g r 3 H F W H I I H F V R V
g r 2 H F T U R R H F S R H
g r H F R R T W H F P P V
g H F P I W S H F H H H
P g a g g r 2 a g r I F Q R S R I F I U T
g r a g r I F I I T U H F V T U
g r 2 a g I F I I U Q H F W V V
g r a g H F V V V T H F T U T
g a g H F T T H S H F R V S
Q e g r e g r H F S Q I Q H F R H H
e g H F Q T S P H F I P H
R e g g r 2 e g g r 3 I F P T T Q H F W T V
e g g r 2 I F H Q W T H F T T H
e g g r H F V I P I H F Q R V
l P F P X w n o n o n m D amn D anm
q r o I P Q R
I H V T F H P T I F I Q U T F S
P E Q S F Q T H Q V F V I U R F I S
Q E I I F I P Q F R R T H I T U F H
R E T W F U E I I Q F T E I R T F V H
U
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P F R e l i t i o n o t m o d l
e o d n o g o l o n V D o m l m o n n o x s p e g
m o d l n d o m ( l m o n X
o l d n o n @ l m o o S A F
m o l d l o I S H g F
g l l o n o n l l l o o n d n l n o n l o l F
g o m o n n m n o o n n m o n I H n o n l o F
o n o n d o m o n (aE)T,V (gE)T ,P l o F o d o n o q n o m n D
r l m o l z n o m n d F n o n m m d
n d n d n o m F o m o n o n l n
l m d m n F o l d o n n l d
o n d n o n o D o o m o n n o l d o n d n l P F
n m o l o n x s p e g n d n d o n m o n
m l n d n o d l l o n o l m n n d l o
m n o o n 0 n m n l d n F
V
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Q r o r m
Q F I f k r o u n d
l l o n o x s p e g l l m l m m l l F s o n m n l
o m m o n n d l o o k n l n d ' n l F f o d o l l o n
n d l o o n d n l l d o o F x s p e g m o d l
l o o n m o o d d d o o d n o o l l o n n d
F e m o d l S H m n o o n o P R S H n o n m
l o n D I H H m n o W W H H m F o n o m o
l l o 0 n l l d l o o l F
e n o o j o d l o n o m n d n e l d
m o d n m o p l o g m n d f o l o x x F
Q F P h v l o m n t
e m n o n d o l D o m n d n d o n d o
d o n l o l o F o D n j l l n n d n n
o 0 n d l D o m l o o d l l
l o d ' n l n o l d n l l o n F l l m k
l o m n n ) n o d ' n l o n o E
( n F d l o m n d o n n d o o m l
o j F h l o n o m n l o o o o n d o n Y
m n n l n d o l o l x s p e g m o d l o n E
n d d o n F
o m l o d l o d l l n m n d F e m n o n d l
x s p e g m o d l o m o o d d d F o o l o
o d d m o o D m n o n d m n o m F x
o m o n n n l o d d d n d d F m l n
l o l d n n d m o d F n
l m o o m P H H o D I H H m n o n d Q H H o m o n n D
n l n d d n n o m F
W
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R u l t
o m o n n x s p e g m o d l d d n o n P F Rk D Qk n d amn m k n o m d l F T F n n n l o n o m R U m n o n d W H o F
o m o d l l o n o o 0 n o m o
o I S d ' n o m o n n l d o m d o E d ( n d
o m o n n F n d d m o o m o n n n d d F o 0 n
n l l d m l n o l o S d ' n m o l d o m o n n
n m F
l R F I X o k n o m n d o F
o r k t n m r o
l x s p e g l o m n d o o
n o l n k o l n F
s n o d o n e o n o d o n o o m F
g l l o n l n d n d
o 0 n l l d F
h ( n g o m o n n o m o n n d ( n d F
l k D k g o n n l l n k n
m n o n d o l l Rk n d Qk m o o F
l s n o n g o n n l
amn n d
anm n E
o n m o m n o F
g l g o m n o l o m n o l o
o 0 n l l d F
g l d l k l l d o d l o o 0 n F
g l d l @ A (i)k l l d o d l
o o 0 n F
v n g o n n l n o o m F
l o m o o d d n o k d n n l l
o m F
l R F I i l o k n o m F l f n E
o n o m m d n n e n d f F o m n
l l d l o ln i n d i D l o l l o n o o l D
I H
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e n d e o m o n o m o n o F
o m d l l n o 0 n o o m n d
n o m n m o m d d F l R F P o 0 n l E
l d o m n d m d l o m p d n l n d l F W F
l R F P X e o 0 n l l d o l d ' n m n d
o m d m d d o m p d n l n d l F W F
g o m o n n t e t i v i t y o 0 i n t iI P u xi g l l t d w r d
I E n n Q Q Q F P H F I P I I F H S I F H P P
n z n n P W V F P H F I H H I F R V I F S S H
o l n m n o l Q Q U F P H F H Q R T F R I U F R S Q
n z n m n o l Q T Q F P H F I R R Q F U I Q F U P W
o n n Q I V F P H F I H H Q F V P Q F Q T V
o n n z n Q I V F P H F H W T I F R I I F R Q T
d n P W Q F P H F H V R T F W P T F U Q I
n o l Q I Q F P H F H R Q S F H R P F Q W V
P E o n o l Q P V F P H F I R I P F T I P F W T S
P E o n o l Q P V F P H F H R T W F I S U F U H T
v o l F I H m n l o 0 n o o m o o n o n
n E n n E o n m F o o m o 0 n o
o m o o n l l d F e o m o n n l l d l n d
m d d n n p R F I F
e o m l o l o o m n o l n d d l
o l o o n ) n o 0 n o n E n n E n
m D p R F P F
I I
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1
1.5
2
2.5
3
3.5
4
4.5
5
0 0.2 0.4 0.6 0.8 1
activity
coefficient
X1
1
2
p i r R F I X g o m o n n l l d n d m d o 0 n
o n E n n E o n m Q H T u F l n l l d l D
d m o n d m k D D m d o 0 n o n E n n @ I A n d
o n d m k D D o o n @ P A F
-0.5
0
0.5
1
1.5
2
0 0.2 0.4 0.6 0.8 1
ln(
activity
coefficient)
X1
Residual part
Combinatorial Part
1 2
p i r R F P X g o m o n n o m n o l n d d l o
o 0 n o m n E n n E o n Q H T u F n E n n @ I A d n
o l d l n l o n @ P A n d d l n F l o l n
o m o m n o l n d l n l n d l F
I P
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S h i u i o n
n d m n l m o n o r o u o n t r u t o n m o d d d Y
o n o n m d o n o m d o n d n d n o o n o
o F m o n o n l l d n n ) n o n o n o n
m o l l n o ' d n o o o n m o l l p d n l n d
F l F W F
n m k n o m o n n n n o n l o o n l o o ( l
n o m o n o o m o n n F f d o n m d n o n l
o n d n d n o o n d n o n l o m
n ) n n l l o m o n n n n F o r o u o n t r u t o n m o d
d o n o d n n I E n o n n d Q E n o n D F F o n l
o g a y d F o o n o o P F
o l m n d ( n n o F s l o d ( n d
n m o l n o m o n o m o l l n n l d d F s o
d n o n d o l m n n d d l m o l l o d n d
d n o r o u o n t r u t o n m o d l o n m o m
n d d n l l o n l l m n m o m F s o
m o n n o n l o d ( n d o o o m o m
n o d o n n d n n n l F
n l l d n m l n o n F m l l o l n E
o n l o o l d o g r 3 n d o n g a y o D p S F I F l
n o n l o o l d o l o m o n n o l d m k x s p e g
m o d l m o o l l o x s e g m o d l D p S F I F l d E
n o n o o n o n g r 3 n d o n g r 3 g a y D p S F I F d ( n o n
n o m o l n o m o n o o m o n n F
p o o m m o l l n n o d ( n n o o o l
m o l l o F i m l n z n n d D l F
l o o d ' n n d d o n o x s p e g F o F l F I I
l l o n o o m o F d l o d o d ' n
m n F w o o n n m o m n d d D F F n
o d l n o l m E o l m o n o n o o n d o P F
o m d l o d o n l x s p e g m o d l d l o d p d n l n d
F l F I F x s p e g m d n o m k n o m d F
l F T F s o l d n o d m o n n o l n d d n d
o o m m d d n n d F
I Q
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CH3
CH3
C=O
a
CH3
CH3
C=O
b
CH3
CH3
C=O
c
p i r S F I X d ' n n m n o n o n l o o l d o l
o o n F
o m D l x s p e g D n d l o d n i l F m n d n E
o n d o l l o n F e d d n d
o l l o n o d o n n m d l l o n n
l F m k o o o l l o l l o n F n d E
n d o d o n l o o n d n d n o
x s p e g m o d l F
e d l o d n o n o k n l l o d
n d o d d n d d F d n l n d
o m o m n F s m l x s p e g m o d l m d n
o m m n l n D F F e d W S o p o r t r n D o l d m ) l
n d n d l n n ' o n d o n o o m m n F
e o l d d n o o m n o o n o n
m k n o n l o o l m n o m D F F d l o n
o o m l F s o o m m n d d n o o n o o o n o
o k n d k k o o n l o m F
e d d n o n d o k n l l o n
k l o n m n l d o m d l o d n n o o m m n
l n D F F e d W S o p o r t r n D o l d F r o D l x s p e g o m
m o l l n d d n n o n l l n o m F
o m o d l l o n o o 0 n o m o
o I S d ' n o m o n n l d o m d o E m d o m o n n F
o 0 n n l l d m l n o l o S d ' n m o
l d o m o n n F l m o n d o d n d z o n d o n F
n m o o m o n n n d ( n d l m d o Q H H n d n m
o o n d m n o l m d o P H H n d I H H D l F e l l
l m o n n n d d l n d d F s o l d n o d n
m l n l d d o R U m n o n d W H o F
I R
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T g o n l u i o n
e o m l l d l x s p e g n d l o d o l l o n o
o 0 n n x s p e g m o d l o d p d n l n d F l F I F
g l l o n o n E n n E o n m Q H T u o o d m n
m o 0 n F g l l o n o o o m l o n
m d n d l n o 0 n d l l m d d F
o m l o d ( n n o m o n n n d d d n d l
m o o l m D o n d n o n m F s l o
l l o o d d n m n n d o F
o m l o l l d l o o l n o n
o o n F l l o l l n d n d n o
x s p e g m o d l F
d o l l o n o n l o n l l n o m F
I S
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r n
I p d n l n d e F D t o n D F v F D n z D t F w F D q r o u E g o n t r u t o n i t m t o n
o e t t y g o 0 n t n x o n d l v u d w t u r D e s g i t F D x o F T D o l F P I D
I H V T E I H W W D I W U S
P n z D t F w F D v n l F x F D e z d o i F q F D w o l u l r r m o d y n m E
o p l u d E i u l r D Q d d D n r l l D I W W W
Q k j o l d E t n n D F D u o l D f F D q m l n D t F D m n D F D o r E v u d
i u l r y x s p e g q r o u g o n t r u t o n F o n n d i t n o n D s n d F i n F D
g m F o h F h F D o l F I V D x o F R D I W U W
R D h F D m n D F D q m l n D t F D p d n l n d D e F D o r E v u d i u E
l r y x s p e g q r o u g o n t r u t o n F o n n d i t n o n R D i E
l n d o n o D i V S H V D I W V S
S e m D h F F D n z D F w F t t t l r m o d y n m o v u d w E
t u r X e x i r o n o r t i q i n r y o r t l y o r g o m l t l y
w l y t m D e s g i t F D o l F P I D x o F I D I W U S
T d D F g F D n z D f F i F D o l n D f F i D r o r t o q n d v E
u d D R d D w q E r l l D I W V U
U q m l n D t D o r E l u d u l r u m d t o l l t o n D h i g r i w e g m
h D o l F I D I W U U
V g o l o n D t F p D d o n D t F w D g m l i n n r n D o l F T D d P n d d D
I W W T
W p d n l n d D e F D q m l n D t F D m n D F D o r E v u d i u l r u n
x s p e g D i l D I W U U
I H v o D F g F D f D r F r F D u e F i F D o r E v u d i u l r u m o n E n t n E
e t o n D t F g m F i n F h D o l F U D x o F Q D Q P U E Q Q I D I W T P
I I o D i F g F D o D h F F D r d t o n o s n ( n t E h l u t o n e t t y g o E
( n t n f n r y w t u r t x s p e g F e g r t l i l u t o n D s n d F i n F
g m F F Q S D I R Q V E I R R S D I W W T
I P o m n F D r t n i l w r o D y 9 l l 8 e o s n F D I d D I W W W
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x o t t i o n
aE r l m o l z m o l n amn f n n o n m e m n o n GE q n gE q m o l n k q o d l o 0 n o o k
(i)k q o d l o 0 n o o k n n
o l o n o n n n o n l m o l l o ii e o 0 n o o m o n n iCi g o m n o l o o 0 n o o m o n n i
R
i d l o o 0 n o o m o n n
ini x m o m o l o m o l l in
T o l n m o m o l
Qk q o m o o kqi o m o n n m o o m o n n i e e o n Rk q o o l m m o o kri o m o n n o l m m o o m o n n iT m Umn s n o n n n o m n d n
v(i)k x m o o o k n m o l l i
Xmq o m o l o n
xi w o l o n x s p e g n o n m z v o o d n o n n m
I U
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e l x s p e g r q u i d
o m D l x s p e g D n i l o k o o k o m l f n o n
o l l o 0 n n x s p e g m o d l F o k o o k d d d
n o l o k F s n o d o j m o ( o k j o n
o n o o m o n d o n m o o k o k D o
p e F I F p o n n o n o l o o k o m n o l l l o n j
n m d g l g o m n o l F s o d o n o o
l o o k n o o n o l l o o n o l o l l D
p e F I D n l F
p i r e F I X X l x s p e g D s n o d o n D g l l o n D h ( n g o m E
o n n F o j m o h ( n g o m o n n o k l k o n
n m F s o l o o k n o n o l o o l o
o o l l o o o l o n l l
e F I g l u l t i o n
o l l o 0 n o m ( n o m o n n D m o l
o n n d m F o d o o o o o o k n m d
g l l o n D o p e F P
e m n o n n o I S o m o n n F o o m o n n o
o n o o n n p e F Q n d o o o m o n n o m
l F x o o m o n n m E d ( n d n h ( n g o m o n n
o k n o d o o o o n l @ o o n e F P o n o E
m o n o o d o A F o n l o l k n ( l d o l o o n n d
n n m o o m o n n n l n ( l d F
x o n o o n o m o n n o m ( o n d o
d o n d o k n n o n l l l o m o n n n l d D
p e F R F
x o o n m o l o n o o m o n n F s o l o n
o S d ' n m o l d o m o n n F l l l l d
m l n o l F s o o o m o n n o o m o l o n l o z o D l l
I V
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TemperatureNo Do not choose "[n/a]" 1 2 3 4 5
1 17 4.7000E-02 T = 307 K
2 13 9.5300E-01
3 -1
4 -15 -16 -17 -1
8 -1
9 -1
10 -1
11 -112 -113 -114 -1
15 -1(x_i ) 1.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
No 1 2 3 4 5 1 2 3 4 5
1 1.6078E+00 4.9920E+002 5.2464E-03 1.0053E+003
4
5
6
7
8
910
11
12
13
14
15
Components Molefractions (of up to five different compositions)
Activity coefficient, iln i
NB: After selecting a component, you must
click in this sheet before pressing F9
to calculate the result
Press the F9 key
acetone
n-Pentane
[empty]
[empty]
[empty]
[empty]
[empty]
[empty]
[empty]
[empty]
[empty]
[empty]
[empty]
[empty]
[empty]
p i r e F P X l l o n o k F r o d ( n o m o n n D m o l
o n n d m o m o n o l l o E
( n o F o 0 n n n n l m k d ln i n d i l o F
No Do not choose "[n/a]"
1 17
2 13
acetone
n-Pentane
p i r e F Q X h ( n n o m o n n l k n o n o o n n d
o o o m o n n o m E d ( n d l o l k n ( l d l o o n
o n n m n l o m o n n F
I W
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No Do not choose "[n/a]"
1 172 -1
3 13
acetone[empty]
n-Pen tane
p i r e F R X o n n o k o n d ( n n o m o n n F s n m l
o m l l o n l d o n d n d o m o 0 n
o o n F
n o n l d d n l l o n n d o 0 n l l n o l l d
o o m o n n F o o n o l l o n m n d o n o
o m o n n o n o m o n n 9 m o l o n n o n m o z o
n d d d m o l o n n o m n d n l l l F
e n n m o l o n o m l o n m D n u l n D
o l l o n F
x o k m k d p W o n o k o d o l l o 0 n F
l o o m o g l l o n o k F x o o
j l d o m o n n o n d o l k o d o m o n n l o n
o o n p W k
P
F
x o o m m l l o n k l o n m F n E
l l n o m o n n n d d d F
n l l o n ( n d ln i n d i n d n l o o m o g l l o n o k D o p e F P F
e F I F I s n t r m d i t g l l t i o n
s o n o l o o k n m d l l o n o m n o l n d
d l o o 0 n D m l l k o n o F p o
m l o n o l o o k d l o l k o n m k d
g l d l F o k l l l d n l l o n
o k F o d l o o 0 n o l l o j m o o k l l d g l d l @ A F l o o n n l
n d d o l l (i)k F o n d n d l n l o k o l l
o o m o l o l o ( n d o
P
s d e l l y t h e r e h o u l d e u t t o n t h t y o u o u l d p r e t o t r t t h e l u l t o n D u t t n o t
p o l e t o e t t h o r k n p r o p e r l y
P H
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l l l d o F d o n o l o d l o
o 0 n F
e F P h ( n i n x g o m o n n t
o d d n o m o n n o n d o o o o k m k d h ( n g o m o E
n n F s n o k o l l ( n d l o n l o m o n n d ( n d F
o d d n o m o n n o n d o o o ( m n m ( l d D p
e F S F l n o o m n o k n m ( l d n d d n n o m o n n F
o n o m o n l d l n l n m n m
( l d d o d o n d o n o l l o n F
Name:
Sub group: CH3 CH OH
No of subgr: 2 1 1
1 3 15
Name:
Sub group:
No of subgr:
-1 -1 -1
2-propanol
p i r e F S X n m o o m o n n d d d n m l l o ( l d o
o x m X n d o d ( n d n o l o n
n m n d n m F l o n d n o k h ( n g o m o n n
o d ( n o m o n n o n n m n l l o n m ( l d n d n n
o l o o d ( n n o o o m o n n F e l o n m
o o o n o n d n o k l l l d l k D k F
o n n m o ( o n d n n l l d l l o o
o m n o o n n o m o n n F n o
n o n d o o n F o o n d o d ( n o m o n n n z n o
o l d o o n m e g r n d T o o n
n z n F l l o o k p e F T o n o m l F x o o
m d ( n d o m l o o k n n l l o m
o n l d n l n o n n m l l F
x o m o n o v o k o o k F e o m
k p W o n o k o d o o m n d o n o m o n n F
s m k o m m o o m o ( n F
P I
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Name:
Sub group: CH3 CH3CONo of subgr: 1 1
acetone
p i r e F T X d ( n o n o o n n o F o I g r 3 n d
I g r 3 g a y F
e F Q e d d i n x u r o u
o d d n o j m o o k l k D k F r o l l ( n d
l o n l o m n o D o D Rk n d Qk m F
q o o l l n l n o o l d o n d n
n m l l Rk n d Qk m n d n m o m n o o D p e F U F x o m n o l o n D o l l o
d d n o n m l l l n d n o n e F R F
f o o n l o d n o l l F s
n o o l F
x o v o k o o k n d n k p W o n o k o d F
Main group Subgroup Group name Rk Qk
1 1 CH3 0.9011 0.848
1 2 CH2 0.6744 0.540
1 3 CH 0.4469 0.228
1 4 C 0.2195 0.000
2 5 CH2=CH 1.3454 1.176
2 6 CH=CH 1.1167 0.867
2 7 CH2=C 1.1173 0.988
2 8 CH=C 0.8886 0.676
2 9 C=C 0.6605 0.485
3 10 ACH 0.5313 0.400
3 11 AC 0.3652 0.120
p i r e F U X e o n o Rk, Qk l n l k D k o k F
P P
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e F R e d d i n s n t r t i o n r m t r
n o n m d d d n o k l s n o n F s n
o k l l o n o n m F m m
amn = anm o o l l o n o n o n m o m n o m o l l m n o n o d o D p e F V
n m o m n o n d ( n d o ( o l m n n
m9 o F n m l l n o m l l o d n m9 o l m n n o j o ( o F
x o v o k o o k n d n k p W o n o k o d F
n 1 2 3 4 5
m Name CH2 C=C ACH ACCH2 OH
1 CH2 0 86.02 61.13 76.5 986.5
2 C=C -35.36 0 38.81 74.15 524.1
3 ACH -11.12 3.446 0 167 636.1
4 ACCH2 -69.7 -113.6 -146.8 0 803.2
5 OH 156.4 457 89.6 25.82 0
p i r e F V X amn n o n l n l s n o n o k F m n o m e g r n d n g r P D n amn = 11.12 n d anm = 61.13 amn = anm
P Q
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f o u r g o d
l f n o n o m m d n o d o l o l l
o 0 n n x s p e g m o d l F
l f F I X l f n o n o m m d n d o F
x m r o
q m o l n m d o m o n n n m o m h E
( n g o m o n n o k F
o d m g l l
i ai bi n d n m F
n o n o (
n n d n o n m
o n d o n E I F
q l n l o m n (
o o n F d o ri D qi D li n d
vk l F
g l l d o l l ri n d qi l o o m o n n F
g l m g l l
i
v(i)m xi
g l g l l
m mmk
g l m g l d
o l l o n o (i)k
g l m m g l l
m(mkm/(
n nnm))
g l m m m o o l l o n o (i)k
q o q l l o o o m o n n n
m
q o q o o o m o n n
n mn l o m n o m n dn m F
q l o o Rk o Qk o o
g l d g l l d l o
o 0 n
p n d m m p n d (i)k
P R
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u l p u n t o n t m o l n m @ r o e s n t r D r n e n A e t r n
s f r n F g l l @ r o D I A F l u a 4 4 n
t m o l n m a 4 n G 4
i l
t m o l n m a r n F g l l @ r o D I A F l u
i n d s f
i n d p u n t o n
u l p u n t o n r o d u m @ r n I e n D r n P e n A e r n t
h m s e v o n
h m t o t l e h o u l
t o t l a H 5
s f r n I F o F g o u n t ` b r n P F o F g o u n t n
r o d u m a 4 5 n o t m l n t 4
i l
p o r s a I o r n I F o F g o u n t
t o t l a t o t l C r n I F g l l @ s D I A F l u B
r n P F g l l @ s D I A F l u
x t s
r o d u m a t o t l
i n d s f
i n d p u n t o n
u l p u n t o n t r n r @ r n e n D t e t r n A e s n t r
h m y f f t e s n t r
h m s e s n t r
y f f t a E I
p o r s a I o r n F o F g o u n t
s f t r g o m @ t D r n F g l l @ s D I A F l u A a H n
y f f t a s
i t p o r
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i n d s f
x t s
t r n r a y f f t
i n d p u n t o n
u l p u n t o n q t r l @ r n e n D o y f f t e s n t r D
g o l y f f t e s n t r A e h o u l
s f o y f f t b H n
q t r l a r n F g l l @ o y f f t D g o l y f f t A F l u
i l
q t r l a H 5
i n d s f
i n d p u n t o n
u l p u n t o n l u l t r @ h f n t o n e n D t l e n D
r o r e s n t r A e h o u l
h m s e s n t r
h m t o t l e h o u l
t o t l a H 5
p o r s a I o h f n t o n F g o l u m n F g o u n t
s f h f n t o n F g l l @ P D s A a E I n
i t p o r
i l
t o t l a t o t l C h f n t o n F g l l @ I D s A B
t l F g l l @ h f n t o n F g l l @ P D s A F l u D
P C r o r A F l u
i n d s f
x t s
l u l t r a t o t l
i n d p u n t o n
P T
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u l p u n t o n l m @ m e s n t r D w o l u l e n D
h f n t o n e n D e n A e h o u l
h m s e s n t r
h m j e s n t r
h m m e s n t r
h m r u l t e h o u l
r u l t a H 5
p o r s a I o w o l u l F o F g o u n t
s f @ w o l u l F g l l @ s D I A F l u a E I A n
i t p o r
i n d s f
m a H
p o r j a I o I I
s f @ h f n t o n F g l l @ w o l u l F g l l @ s D I A F l u C R D
j C P A F l u a E I A n
i t p o r
i l s f @ h f n t o n F g l l @ w o l u l F g l l @ s D I A F l u C R D
j C P A F l u a m A n
m a h f n t o n F g l l @ w o l u l F g l l @ s D I A F l u C Q D
j C P A F l u
i t p o r
i n d s f
x t j
r u l t a r u l t C m B F g l l @ s D I A F l u
x t s
l m a r u l t
i n d p u n t o n
u l p u n t o n g l t t @ q r o u r n e n D t t r n e n D
m n k e s n t r D m n r n e n D
e h o u l A e h o u l
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h m m e s n t r
h m t o t l e h o u l
h m m n m e s n t r
t o t l a H 5
s f m n k b H n
p o r m a I o t t r n F o F g o u n t
s f q r o u r n F g l l @ m D I A F l u a H n
i t p o r
i l
m n m a q r o u r n F g l l @ m D P A F l u
i n d s f
t o t l a t o t l C t t r n F g l l @ m D I A F l u B @ m n m D
m n k D m n r n D A
x t m
i n d s f
g l t t a t o t l
i n d p u n t o n
u l p u n t o n g l t t u r @ u r o u r n e n D
k e s n t r D t t r n e n D
q r o u r n e n D
m n r n e n D
e h o u l A e h o u l
h m m e s n t r
h m t o t l e h o u l
h m m n m e s n t r
h m m n k e s n t r
t o t l a H 5
s f k ` b E I n
m n k a q r o u r n F g l l @ k D I A F l u
s f m n k b H n
p o r m a I o u r o u r n F o F g o u n t
P V
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s f u r o u r n F g l l @ m D I A F l u ` b E I n
m n m a q r o u r n F g l l @
u r o u r n F g l l @ m D I A F l u D I A F l u
t o t l a t o t l C t t r n F g l l @ m D I A F l u B
@ m n m D m n k D m n r n D A
i l
i t p o r
i n d s f
x t m
i n d s f
i n d s f
g l t t u r a t o t l
i n d p u n t o n
u l p u n t o n g l u m u m t t @ q r o u r n e n D
t t r n e n D
t t r n e n D
m n k e s n t r D
m n r n e n D
e h o u l A e h o u l
h m m e s n t r
h m t o t l e h o u l
h m m n m e s n t r
t o t l a H 5
s f m n k b H n
p o r m a I o t t r n F o F g o u n t
s f q r o u r n F g l l @ m D I A F l u a H n
i t p o r
i l
m n m a q r o u r n F g l l @ m D P A F l u
i n d s f
t o t l a t o t l C @ t t r n F g l l @ m D I A F l u B
P W
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@ m n k D m n m D m n r n D A G
t t r n F g l l @ m D I A F l u A
x t m
i n d s f
g l u m u m t t a t o t l
i n d p u n t o n
u l p u n t o n g l u m u m t t u r @ u r o u r n e n D
k e s n t r D
q r o u r n e n D
t t r n e n D
t t r n e n D
m n r n e n D
e h o u l A e h o u l
h m m e s n t r
h m t o t l e h o u l
h m m n m e s n t r
h m m n k e s n t r
t o t l a H 5
s f k ` b E I n
m n k a q r o u r n F g l l @ k D I A F l u
s f m n k b H n
p o r m a I o u r o u r n F o F g o u n t
s f u r o u r n F g l l @ m D I A F l u ` b E I n
m n m a q r o u r n F g l l @
u r o u r n F g l l @ m D I A F l u D I A F l u
i l
i t p o r
i n d s f
t o t l a t o t l C @ t t r n F g l l @ m D I A F l u B
@ m n k D m n m D m n r n D A G
Q H
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t t r n F g l l @ m D I A F l u A
x t m
i n d s f
i n d s f
g l u m u m t t u r a t o t l
i n d p u n t o n
u l p u n t o n l m u r @ w o l u l e n D w o l u l n o e s n t r D
h f n t o n e n D
u r o u e s n t r A e h o u l
l m u r a H 5
s f w o l u l F g l l @ w o l u l n o D I A F l u ` b E I n
s f h f n t o n F g l l @ w o l u l F g l l @ w o l u l n o D I A F l u C Q D
u r o u C P A F l u ` b E I n
l m u r a h f n t o n F g l l @ w o l u l F g l l @
w o l u l n o D I A F l u C P D
u r o u C P A F l u G
h f n t o n F g l l @ w o l u l F g l l @
w o l u l n o D I A F l u D I Q A F l u
i n d s f
i n d s f
i n d p u n t o n
u l p u n t o n t u r o u u r @ w o l u l e n D
w o l u l n o e s n t r D
h f n t o n e n D
u r o u e s n t r A e s n t r
t u r o u u r a E I
s f w o l u l F g l l @ w o l u l n o D I A F l u ` b E I n
Q I
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t u r o u u r a h f n t o n F g l l @ w o l u l F g l l @
w o l u l n o D I A F l u C Q D
u r o u C P A F l u
i n d s f
i n d p u n t o n
u l p u n t o n t u r o u @ w o l u l e n D
h f n t o n e n D
r o u e s n t r A e s n t r
h m m l l r e s n t r
h m s e s n t r
h m m e s n t r
h m g u r r n t o e s n t r
h m u r o u e s n t r
m l l r a W W W W
p o r s a I o w o l u l F o F g o u n t
s f w o l u l F g l l @ s D I A F l u a E I n
i t p o r
i l
g u r r n t o a w o l u l F g l l @ s D I A F l u
p o r m a I o I I
u r o u a h f n t o n F g l l @ g u r r n t o C Q D
m C P A F l u
s f @ u r o u a E I A n
i t p o r
i l s f @ u r o u b r o u e n d
u r o u ` m l l r A n
m l l r a u r o u
i n d s f
x t m
i n d s f
x t s
Q P
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s f m l l r a W W W W n
t u r o u a H
i l
t u r o u a m l l r
i n d s f
i n d p u n t o n
u l p u n t o n t l u o f u r o u @ r n e n D
u r o u e s n t r A e r n t
t l u o f u r o u a r n F g l l @ u r o u D I A F l u
i n d p u n t o n
u l p u n t o n @ m e s n t r D n e s n t r D m n r n e n D
e h o u l A e h o u l
a i @ E @ m n r n F g l l @ m D n A F l u G A A
i n d p u n t o n
u l p u n t o n l k @ w o l u l e n D h f n t o n e n D
u r o u e s n t r A e s n t r
h m s e s n t r
h m m e s n t r
h m k e s n t r
h m g u r r n t o e s n t r
k a H
p o r s a I o w o l u l F o F g o u n t
s f w o l u l F g l l @ s D I A F l u a E I n
i t p o r
i l
g u r r n t o a w o l u l F g l l @ s D I A F l u
p o r m a I o I I
s f @ u r o u a h f n t o n F g l l @ g u r r n t o C Q D
m C P A F l u A n
k a k C h f n t o n F g l l @ g u r r n t o C P D
m C P A F l u
Q Q
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i t p o r
i l s f @ h f n t o n F g l l @ g u r r n t o C Q D
m C P A F l u a E I A n
i t p o r
i n d s f
x t m
i n d s f
x t s
l k a k
i n d p u n t o n
u l p u n t o n l r d @ s e s n t r D u r o u r n e n D
q m m r n e n D k r n e n D
u r o u u r r n e n D
q m m u r r n e n A e h o u l
h m k e s n t r
h m r u l t e h o u l
h m t m e h o u l
r u l t a H 5
p o r k a I o k r n F o F g o u n t
t m a H 5
s f u r o u u r r n F g l l @ k D s A F l u ` b E I n
t m a k r n F g l l @ k D s A F l u B
@ f n d m m @ u r o u u r r n F g l l @ k D s A F l u D
u r o u r n D q m m r n A E
q m m u r r n F g l l @ k D s A F l u A
i l
i t p o r
i n d s f
r u l t a r u l t C t m
x t k
Q R
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l r d a r u l t
i n d p u n t o n
u l p u n t o n f n d m m @ m e s n t r D u r o u r n e
n D q m m r n e n A e h o u l
f n d m m a H 5
p o r n a I o u r o u r n F o F g o u n t
s f u r o u r n F g l l @ n D I A F l u a m n
f n d m m a q m m r n F g l l @ n D I A F l u
i t p o r
i l s f u r o u r n F g l l @ n D I A F l u a H n
i t p o r
i n d s f
x t n
i n d p u n t o n