UNIFAC

etanol(1)/metilciclooentano(2)/benceno(3) T=50C
X1
DATOS:
TABLA N1 : Parmetros de las sustancias puras
volumen
Area
NG
funcional
funcional
relativo
relativo
Rk
Qk
k
1
2
3
4
5

CH2
CH3
OH
CH
ACH

0.6744
0.9011
1
0.4469
0.5313

0.432

0.54
0.848
1.2
0.228
0.4

TABLA N2: Parametros de las sustancias en la mezcla

v k,i

frecuencia de grupos secundarios

NG
i=1
i=2
k
1 CH2
1
2 CH3
1
3 OH
1
4 CH
0
5 ACH
0

i=3
4
1
0
1
0

0
0
0
0
6

a k,l

TABLA N3: Parmetros de interaccion binaria

l
k
1
2
3
4
5

CH2
CH3
OH
CH
ACH

(1)
(1)
(5)
(1)
(3)

CH2 (1)
1

CH3 (1)
2

0
0
156.4
0
-11.12

0
0
156.4
0
-11.12

OH (5)
3
986.5
986.5
0
986.5
636.1

CH (1)
4
0
0
156.4
0
-11.12

TABLA N4: Clculo de los parmetros de mezcla

G k,i =V k,i .Q k

Area relativa del grupo funcional

k
i=1
i=2
1
2
3
4
5

CH2
CH3
OH
CH
ACH

0.54
0.848
1.2
0
0

i=3
2.16
0.848
0
0.228
0

0
0
0
0
2.4

TABLA N5: Area molecular relativa

k

q1

q2

q3

ACH (3)
5
61.13
61.13
89.6
61.13
0

X2
0.231

1
2
3
4
5

CH2
CH3
OH
CH
ACH

0.54
0.848
1.2
0
0
2.588

2.16
0.848
0
0.228
0
3.236

0
0
0
0
2.4
2.4

TABLAN6: Area en mezcla del grupo funcional

k
i=1
i=2
i=3
1
2
3
4
5

CH2
CH3
OH
CH
ACH

0.23328
0.366336
0.5184
0
0

0.49896
0.195888
0
0.052668
0

TABLA N7: Volmenes moleculares relativos

k
r1
r2
1
2
3
4
5

CH2
CH3
OH
CH
ACH

0.6744
0.9011
1
0
0
2.5755

2.6976
0.9011
0
0.4469
0
4.0456

0
0
0
0
0.8088

k
0.73224
0.562224
0.5184
0.052668
0.8088

r3
0
0
0
0
3.1878
3.1878

TABLA N8: volumen fraccional del volumen molecular relativo

r 1 *X 1
1.112616
j1

r 2 *X 2
0.9345336
j2

0.82510043 1.29606923

r 3 *X 3
1.0742886

3.1214382

j3
1.021260008

TABLAN: area fraccional del area molecular relativa

q 1 *X 1
q 2 *X 2
q 3 *X 3

1.118016
0.747516
0.8088
2.674332
L1

L2

0.96771829 1.21002179

L3
0.897420365

TABLAN10: La energa de interaccin funcional de la mezcla

l
CH2 (1)
CH3 (1)
OH (5)
CH (1)
k
1
2
3
4
1 CH2 (1)
1
1 0.04722831
1
2 CH3 (1)
1
1 0.04722831
1
3 OH (5) 0.61632198 0.616321975
1 0.61632198
4 CH (1)
1
1 0.04722831
1
5 ACH (3) 1.03501018 1.035010182 0.13967518 1.03501018

ACH (3)
5
0.82764653
0.82764653
0.75784938
0.82764653
1

TABLAN11: La energia parcial por grupo funcional de cada especie

CH2 (1)
CH3 (1)
OH (5)
CH (1)
l
k
1
2
3
4
1 CH2 (1)
0.54
0.848 0.73958637
2 CH3 (1)
0.54
0.848 0.73958637
3 OH (5) 0.02550328 0.040049603
1.2
4 CH (1)
0.54
0.848 0.73958637
5 ACH (3) 0.44692912 0.701844254 0.90941926
l
k
1
2
3
4
5

CH2
CH3
OH
CH
ACH

(1)
(1)
(5)
(1)
(3)
l

k
1
2
3
4
5

CH2
CH3
OH
CH
ACH

CH2 (1)
1
2.16
2.16
0.10201314
2.16
1.7877165
CH2 (1)
1

(1)
(1)
(5)
(1)
(3)

CH3 (1)
2
0.848
0.848
0.040049603
0.848
0.701844254
CH3 (1)
2

0
0
0
0
0

OH (5)
3
0
0
0
0
0
OH (5)
3

0
0
0
0
0

ACH (3)
5
0
0
0
0
0

CH (1)
4
0.228
0.228
0.01076805
0.228
0.18870341
CH (1)
4

0
0
0
0
0

0
0
0
0
0

S k,1
0
0
0
0
0

ACH (3)
5

2.12758637
2.12758637
1.26555289
2.12758637
2.05819264
S k,2

0
0
0
0
0
ACH (3)
5
2.48402444
2.48402444
0.33522043
2.48402444
2.4

3.236
3.236
0.1528308
3.236
2.67826416
S k,3
2.48402444
2.48402444
0.33522043
2.48402444
2.4

TABLAN12: Energa de mezcla por especie

k
1
2
3
4
5

CH2
CH3
OH
CH
ACH

Sk,1X1
(1)
(1)
(5)
(1)
(3)

0.91911731
0.91911731
0.54671885
0.91911731
0.88913922

Ln 1

0.13871254
Ln 1 R
0.94396617

Sk,2X2
0.747516
0.747516
0.035303914
0.747516
0.618679021

Ln 2

0.002335967
Ln 2 R
1.152801534

Sk,3X3
0.83711624
0.83711624
0.11296928
0.83711624
0.8088

Ln 3

0.10450205
Ln 3 R
0.77480233

k
2.50374955
2.50374955
0.69499205
2.50374955
2.31661824

Ln 1
1.08267872

Ln 2
1.1551375

2.95257809

3.17445988

X3
0.337

T(K)
323.15

Ln 3
0.87930437
3
2.40922321

SISTEMA: etanol(1)/metilciclooentano(2)/benceno(3)