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ACTCOEFF.XLS
This workbook will calculate activities, activity coefficients, and excess Gibbs energies
for several activity models.
Margules Worksheet using the Margules equation with two adjustable parameters.
UNIQUAC A spreadsheet to use with the binary UNIQUAC activity coefficient model.
UNIFAC (VLE) A spreadsheet to use with the UNIFAC activity coefficient model
for VLE for up to 5 components.
UNIFAC (LLEa,b) Two spreadsheets to use with the UNIFAC activity coefficient model
for LLE for up to 5 components.
LLE Liquid + Liquid equilibria: Water + MEK example used in the text.
Worksheets are protected. Values in blue may be changed without unlocking the spreadsheet, which will
permit most common calculations.
Page1
360601950.xls
Margules Equation
Page2
Regular
The bubble temperatures and vapor compositions at each temperature are computed
using: (1) the Scatchard-Hildebrand model with zero binary interaction coefficient;
(2) the Scatchard-Hildebrand model with binary interaction coefficient chosen to match
the bubble pressure near the azeotrope; (3) the van Laar model; The system
illustrated below is the methanol+benzene system. The bubble temperatures are computed
by setting the target y1+y2=1 by changing the estimated temperature. This is repeated
for each composition for each model.
Pure Component Data
Antoine Coeff A B C VL (cm3/mol) d (cal/cm3)
1 MeOH 8.08097 1582.271 239.726 40 14.5
2 benzene 6.87987 1196.76 219.161 88 9.2
Mixture data to be used in all sets:
Methanol+benzene data from Perry's 6th p13-12 and 13.59 P= 760 mm Hg
x1 0 0.026 0.05 0.088 0.164 0.284209 0.333 0.549 0.699
y1 0 0.267 0.371 0.457 0.526 0.559 0.595 0.633
T (C) 80.1 70.67 66.44 62.87 60.2 58.64 58.02 58.1
Calculations based on data
T(K) 353.25 343.82 339.59 336.02 333.35 331.79 331.17 331.25
F1 0 0.011988 0.023364 0.042017 0.081869 0.152887 0.184959 0.356216 0.513517
Scatchard-Hildebrand model with zero binary interaction coefficient (x's from above) see plot ---->
x1 0 0.026 0.05 0.088 0.164 0.284209 0.333 0.549 0.699
g1 4.956911 4.895389 4.806788 4.626503 4.188901 3.44408 3.152024 2.050917 1.506623
g2 1 1.000515 1.001979 1.006504 1.025374 1.092665 1.138907 1.622229 2.731147
P 1
sat
1360.424 1106.072 952.1375 793.1757 624.0955 515.2352 495.4532 476.6008 481.2578
P 2
sat
759.9965 635.4177 558.0115 476.1449 386.4323 326.8842 315.8845 305.3454 307.9541
y1 calc 0 0.185238 0.3011 0.424905 0.564133 0.663596 0.684263 0.706092 0.666878
y2 calc 1 0.814757 0.698895 0.57509 0.435861 0.336398 0.315739 0.293945 0.333107
T(K) 353.2494 347.542 343.5352 338.7874 332.7723 328.1309 327.2006 326.2845 326.5136
(Syi-1)2 2.16E-11 2.48E-11 2.73E-11 3E-11 3.41E-11 3.77E-11 3.58E-12 1.42E-09 2.35E-10
| <----- LLE region --->
This table permits calculation of LLE if it exists as above in column G and M (LLE explained in Chap 12)
LLE Dg*x x1
g1*x1 0.000254 0.284209
g2*x2 0 0.973033
Page3
Regular
T(K) 353.2494 349.9045 347.3401 344.037 339.317 334.908 333.7935 331.5318 331.3173
(Syi-1)2 3E-11 7.63E-08 1.09E-07 4.61E-08 1.51E-08 8.36E-08 6.52E-08 1.45E-09 1.84E-10
First, set this to 331.3 (c
azeotrope T and compos
then adjust kij until cell J
Van Laar model with A12 and A21 chosen to match the azeotrope. See plot ---->
For this calculation, experimental azeotrope is taken as x1 = y1 = 0.614, T(C) = 58.3
P1sat 591.2879 g1 1.28533 A12 1.984748 These values are calculated from the activitiy coe
P2sat 368.6508 g2 2.061572 A21 1.742401 composition values at the azeotrope.
Page4
Regular
d (cal/cm3)1/2
Bubble temperatures can be found The cross-overs in the above diagram are indicative
across the composition range using
Solver by setting this to zero and
of LLE. The points represent experimental data.
adjusting B30:O30 An interaction parameter is necessary to fit the data
without predicting LLE.
345
588.2562 598.28 668.7655 668.6936 759.995
367.0008 372.4518 410.4348 410.3963 458.7727 340
0.71681 0.740723 0.859509 0.859395 0.999993 335
0.283063 0.259213 0.140328 0.140442 0 330
325
320
Page5
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
x-y
T(K
345
340
Regular
335
330
331.3247 331.7369 334.4823 334.4796 337.6976 OBJ 325
1.59E-08 4E-09 2.67E-08 2.66E-08 4.42E-11 5E-07
320
First, set this to 331.3 (close to
Then, use Solver to adjust
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
azeotrope T and composition), x-y
B47:O47 to calc bubble T's.
then adjust kij until cell J48 = 0.
T(K)
345
602.2797 644.9099 716.6531 716.608 759.995 340
374.6233 397.6455 435.9169 435.893 458.7727 335
#NAME? #NAME? #NAME? #NAME? 0.999993 330
#NAME? #NAME? #NAME? #NAME? #NAME? 325
331.8997 333.5814 336.2127 336.2111 337.6976 OBJ 320
#NAME? #NAME? #NAME? #NAME? #NAME? ### 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
x-y
Page6
Regular
Page7
.3 0.4 0.5 0.6 0.7 0.8 0.9 1
x-y
Regular
Page8
UNIQUAC
UNIQUAC Calculation Note: This spreadsheet uses the form of equations that permits the q of the residual par
of the combinatorial part. (Anderson, T.F., Prausnitz, J.,M., Ind. Eng. Chem. Process Des
The formulas look a little different because or the use of the intermediate variable 'l', how
are consistent with the method described in the text if the user sets q'=q.
r q q' l l-(r/r)l a12 a21
(1) Methanol 1.43 1.43 1.43 -0.43 ### -32.78 529.57
(2) Benzene 3.19 2.4 2.4 1.76 ###
Table x1 increment 0.05
Page9
UNIQUAC
Page10
UNIQUAC5
UNIQUAC5
This spreadsheet is constructed to calculate activity coefficients for up to 5 components
using the UNIQUAC activity coefficient expression. Antoine coeffients are optional.
Enter T, component names, aij's, r, q, and composition values.
1 2 3 4 5
Antoine A 8.07131 7.2806621
Antoine B 1730.63 1434.2011
Antoine C 233.426 246.49905
P (mmHg)
sat
23.686414 99.571488 1 1 1
y 0.2283 0.7717 0.0000 0.0000 0.0000 Unhide columns G-R for LLE iterations.
Pcalc (mm Hg) 98.492886
T (K) = 298.15 Phase a
1 2 3 4 5
Name Water MEK Acetic
x 8.91E-01 9.89E-02 1.00E-02 1.00E-11 1.00E-11
g 1.0652077 7.7175272 0.0840355 4.269243444 1.18731645
xg 0.949193 0.7633618 0.0008404 4.26924E-11 1.1873E-11
Page11
UNIQUAC5
2 0.313827 1 2.345166 1 1
3 2.7445744 1.0153904 1 1 1
4 1 1 1 1 1
5 1 1 1 1 1
ZOOM in to see subscripts clearly, the i's and j's look the same when the font is small.
Page12
Antoine coefficients for: log10(Psat[mmHg])=A-B/(T[oC]+C)
T[oC] 200
Source
1. Fit to data of D.R. Stull, in Perry's Chemical Engineers' Handbook, 5th ed, pg 3-46 to 3-62. Originally published Ind. Eng. Ch
2. Fit to data of Handbook of Chemistry and Physics, 56th ed., R.C. Weast, ed., CRC Press, 1974-75, pp D191-D210.
3. Gmehling, J., Vapor-liquid Equilibrium Data Collection, DECHEMA, Frankfort, Germany, 1977-.
5. TRC Thermodynamic Tables, Hydrocarbons, M. Frenkel, N.M. Gadalla, K.R. Hall, X. Hong, K.N. Marsh, R.C. Wilhoit, eds., T
1-butanol 2-butanol 1-octanol ethylene glycol
7.36366 7.20131 ### ###
1305.198 1157 ### ###
173.427 168.279 ### ###
89 72 55 80
126 107 150 200
3 3 1 1
### ### ### ###
o-xylene p-xylene acetone acetone acrolein ethyl acetat 1,4-dioxane 2-butanone 2-butanone
7.00154 6.99053 7.6313 7.11714 7.06691 7.10179 7.43155 ### 7.06356
1476.393 1453.43 1566.69 1210.595 1204.95 1244.95 1554.679 ### 1261.339
213.872 215.31 273.419 229.664 235.35 217.881 240.337 ### 221.969
63 27 57 -13 -65 16 20 -6.5 43
145 166 205 55 53 76 105 80 88
3 3 3 3 3 3 3 1 3
### ### ### ### ### ### ### ### ###
Marsh, R.C. Wilhoit, eds., Thermodynamics Research Center, Texas A&M University, College Station, TX, 1950-1997.
3-pentanone
7.23064
1477.021
237.517
36
102
3
###
UNIFAC(VLE)
Instructions: Type the temperature of interest in centigrade. Then enter the number
of occurences of each functional group in each component.
Further instructions are given in comment boxes. Use ViewCommentto show or hide them.
Pethanol 742.3559
Pwater 599.8698
1342.226
As distributed, this cell has a
P= 1342.226 mmHg formula to calculate the
bubble pressure.
T(oC)= 100.3119 oC
Table 1. Antoine Coefficients (mmHg) log10(Psat)=A-B/(T+C) where T[=] oC
comp1 comp2 comp3 comp4 comp5
A 8.1122 8.07131 8.1122 6.87632 Enter Antoine constants or
vapor pressures if you want
B 1592.864 1730.63 1592.864 1075.78
bubble P and vapor phase
C 226.184 233.426 226.184 233.205 concentrations calculated
Psat[mmHg] 1712.12202 768.622473 1712.122 4474.6173 automatically.
yi 0.55308 0.44692 0.00000 0.00000 0.00000
Table 2. Component Structure Information and Activity Coefficient Calculation. Vapor phase mole fractions
comp1 comp2 comp3 comp4 comp5 calculated automatically.
methanol water C2-COOH EtOH C5H12
xi 0.300 0.700 0.000 0.000 0.000 Liquid phase mole fractions. Enter a very small number like 1E-20 or
gi smaller for absent compounds - don't use zero.
SubGroup 1.445 1.115 2.332 2.176 112.093
1 CH3 1 1 1 2
2 CH2 1 1 3 Enter the number of occurences of a chemical structure in this
3 CH table for each component. Residual group interaction
9 ACH parameters are not available for all groups, and are treated as
10 AC zero if unavailable. Check Table 1 on sheet "aij-UNIFAC
(VLE)".
11 ACCH3
12 ACCH2
14 OH 1 1 The sub-groups available in this table may be changed in
15 CH3OH this column by changing the SubGroup number. If you
16 H2O 1 change a sub-group here, be sure to edit the component
structure information in the table. Available subgroups and
17 ACOH subgroup numbers are in Table 2 of sheet "aij-UNIFAC
18 CH3CO (VLE)".
20 CHO
21 CH3COO
29 CH2NH2
36 ACNH2
42 COOH 1
49 CCL2
51 CCL3
99 CON(CH2)2
Sknk(i)xi 0.6 0.7 3E-20 3E-20 5E-20
N groups 2 1 3 3 5
Note that columns H:AS are hidden.
They contain intermediate calculations.
q 2.0480 1.4000 2.6120 2.5880 3.3160
Unprotect the sheet and unhide them to
r 1.9011 0.9200 2.8768 2.5755 3.8254 see the calculations.
qi 0.3853 0.6147 0.0000 0.0000 0.0000
Fi 0.4697 0.5303 0.0000 0.0000 0.0000
lngC 0.0971 0.0374 0.5020 0.1379 0.6466
lngRo 0.7722 0.0000 1.1444 1.0670 0.0000
lngR 1.0435 0.0714 1.4891 1.7067 4.0727
Page16
aijUNIFAC(VLE)
SubGroup MainGroup R Q
1 1 CH3 0.9011 0.848
2 1 CH2 0.6744 0.54
Page17
aijUNIFAC(VLE)
3 1 CH 0.4469 0.228
4 1 C 0.2195 0
5 2 CH2=CH 1.3454 1.176
6 2 CH=CH 1.1167 0.867
7 2 CH2=C 1.1173 0.988
8 2 CH=C 0.8886 0.676
70 2 C=C 0.6605 0.485
9 3 ACH 0.5313 0.4
10 3 AC 0.3652 0.12
11 4 ACCH3 1.2663 0.968
12 4 ACCH2 1.0396 0.66
13 4 ACCH 0.8121 0.348
14 5 OH 1 1.2
15 6 CH3OH 1.4311 1.432
16 7 H2O 0.92 1.4
17 8 ACOH 0.8952 0.68
18 9 CH3CO 1.6724 1.488
19 9 CH2CO 1.4457 1.18
20 10 CHO 0.998 0.948
21 11 CH3COO 1.9031 1.728
22 11 CH2COO 1.6764 1.42
29 14 CH2NH2 1.3692 1.236
36 17 ACNH2 1.06 0.816
42 20 COOH 1.3013 1.224
49 22 CCL2 1.8016 1.448
51 23 CCL3 2.6401 2.184
99 46 CON(CH2)2 2.4054 1.812
Page18
aijUNIFAC(VLE)
T= 100.31
Sub Main
10 11 14 17 20 22 23 46 Group Group
677 232.1 391.5 920.7 663.5 53.76 24.9 380.9 1 1
448.8 37.85 240.9 749.3 318.9 58.55 -13.99 200.2 2 1
347.3 5.994 161.7 648.2 537.4 -144.4 -231.9 3 1
586.6 5688 19.02 664.2 872.3 -111 -80.25 9 3
-203.6 101.1 8.642 -52.39 199 65.28 -98.12 -382.7 10 3
306.4 -10.72 359.3 489.7 -202 -102.5 -139.4 11 4
-116 72.87 48.89 243.2 -14.09 370.4 353.7 835.6 12 4
-271.1 -449.4 119.9 408.9 14 5
-37.36 -213.7 6201 669.4 -130.3 -354.6 15 6
0 -110.3 497.5 67.52 -483.7 16 7
185.1 0 475.5 660.2 108.9 -209.7 17 8
0 -200.7 18 9
-294.8 -15.07 0 -396 -111 20 10
-165.5 -256.3 493.8 0 -44.7 39.63 -322.3 21 11
190.6 -133 140.8 543.3 0 0 29 14
242.8 176.5 504.2 -84.53 0 36 17
-70.25 0 42 20
49 22
51 23
99 46
Page19
aijUNIFAC(VLE)
ble 3. Interaction Parameters to be used in the calculations for the selected groups as indicated on sheet "UNIFAC (VLE)".
not edit this table unless you want to reprogram. Change values in Tables 1 and 2 unless you want to reprogram.
C
aij (i=column, j=row)
1 1 1 3 3 4 4
R Q CH3 CH2 CH ACH AC ACCH3 ACCH2
CH3 0.9011 0.848 0 0 0 61.13 61.13 76.5 76.5
CH2 0.6744 0.54 0 0 0 61.13 61.13 76.5 76.5
CH 0.4469 0.228 0 0 0 61.13 61.13 76.5 76.5
ACH 0.5313 0.4 -11.12 -11.12 -11.12 0 0 167 167
AC 0.3652 0.12 -11.12 -11.12 -11.12 0 0 167 167
ACCH3 1.2663 0.968 -69.7 -69.7 -69.7 -146.8 -146.8 0 0
ACCH2 1.0396 0.66 -69.7 -69.7 -69.7 -146.8 -146.8 0 0
OH 1 1.2 156.4 156.4 156.4 89.6 89.6 25.82 25.82
CH3OH 1.4311 1.432 16.51 16.51 16.51 -50 -50 -44.5 -44.5
H2O 0.92 1.4 300 300 300 362.3 362.3 377.6 377.6
ACOH 0.8952 0.68 275.8 275.8 275.8 25.34 25.34 244.2 244.2
CH3CO 1.6724 1.488 26.76 26.76 26.76 140.1 140.1 365.8 365.8
CHO 0.998 0.948 505.7 505.7 505.7 23.39 23.39 106 106
CH3COO 1.9031 1.728 114.8 114.8 114.8 85.84 85.84 -170 -170
CH2NH2 1.3692 1.236 -30.48 -30.48 -30.48 -44.85 -44.85 296.4 296.4
ACNH2 1.06 0.816 1139 1139 1139 247.5 247.5 762.8 762.8
COOH 1.3013 1.224 315.3 315.3 315.3 62.32 62.32 89.96 89.96
CCL2 1.8016 1.448 34.1 34.1 34.1 121.3 121.3 140.8 140.8
CCL3 2.6401 2.184 36.7 36.7 36.7 228.5 228.5 69.9 69.9
CON(CH2)2 2.4054 1.812 27.97 27.97 27.97 0 0 0 0
Page20
aijUNIFAC(VLE)
Page21
aijUNIFAC(VLE)
5 6 7 8 9 10 11 14 17 20
OH CH3OH H2O ACOH CH3CO CHO CH3COO CH2NH2 ACNH2 COOH
986.5 697.2 1318 1333 476.4 677 232.1 391.5 920.7 663.5
986.5 697.2 1318 1333 476.4 677 232.1 391.5 920.7 663.5
986.5 697.2 1318 1333 476.4 677 232.1 391.5 920.7 663.5
636.1 637.3 903.8 1329 25.77 347.3 5.994 161.7 648.2 537.4
636.1 637.3 903.8 1329 25.77 347.3 5.994 161.7 648.2 537.4
803.2 603.2 5695 884.9 -52.1 586.6 5688 19.02 664.2 872.3
803.2 603.2 5695 884.9 -52.1 586.6 5688 19.02 664.2 872.3
0 -137.1 353.5 -259.7 84 -203.6 101.1 8.642 -52.39 199
249.1 0 -181 -101.7 23.39 306.4 -10.72 359.3 489.7 -202
-229.1 289.6 0 324.5 -195.4 -116 72.87 48.89 243.2 -14.09
-451.6 -265.2 -601.8 0 -356.1 -271.1 -449.4 0 119.9 408.9
164.5 108.7 472.5 -133.1 0 -37.36 -213.7 0 6201 669.4
529 -340.2 480.8 -155.6 128 0 -110.3 0 0 497.5
245.4 249.6 200.8 -36.72 372.2 185.1 0 0 475.5 660.2
-242.8 -481.7 -330.4 0 0 0 0 0 -200.7 0
-17.4 -118.1 -341.6 -253.1 -450.3 0 -294.8 -15.07 0 -396
-151 339.8 -66.17 -11 -297.8 -165.5 -256.3 0 493.8 0
527.6 669.9 708.7 0 82.86 190.6 -133 0 140.8 543.3
742.1 649.1 826.8 0 552.1 242.8 176.5 0 0 504.2
394.8 0 -509.3 0 0 0 0 0 0 -70.25
H2O ACOH CH3CO CHO CH3COO CH2NH2 ACNH2 COOH CCL2 CCL3
0.029330064 0.028175374 0.279254345 0.163201638 0.537147537 0.350533209 0.084982323 0.169209019 0.865930659 0.935500615
Page22
aijUNIFAC(VLE)
0.029330064 0.028175374 0.279254345 0.163201638 0.537147537 0.350533209 0.084982323 0.169209019 0.865930659 0.935500615
0.029330064 0.028175374 0.279254345 0.163201638 0.537147537 0.350533209 0.084982323 0.169209019 0.865930659 0.935500615
0.088916306 0.028478771 0.933323851 0.39457434 0.98407828 0.648576093 0.176285139 0.237172179 1.472045023 1.860689185
0.088916306 0.028478771 0.933323851 0.39457434 0.98407828 0.648576093 0.176285139 0.237172179 1.472045023 1.860689185
2.38424E-07 0.093531953 1.149705181 0.207897674 2.42935E-07 0.950346242 0.168892159 0.096741407 1.346110211 1.239714836
2.38424E-07 0.093531953 1.149705181 0.207897674 2.42935E-07 0.950346242 0.168892159 0.096741407 1.346110211 1.239714836
0.388077917 2.004481869 0.798578051 1.724900666 0.762837399 0.977125434 1.150598295 0.586928498 0.839627475 1.300476819
1.623614087 1.313003114 0.939290736 0.440241497 1.029120346 0.382097483 0.269484333 1.717526586 1.315818739 1.452468261
1 0.41941378 1.687440252 1.364253451 0.822735654 0.877296473 0.521417409 1.038448823 0.370907927 0.387870145
5.00986789 1 2.594804125 2.066612542 3.33121047 1 0.725386843 0.334576096 1 1
0.282185831 1.428171801 1 1.105211799 1.772185845 1 6.15076E-08 0.166556838 1.417504238 2.584403062
0.275983571 1.516859808 0.709823343 1 1.343589486 1 1 0.263914342 0.834606517 3.651650016
0.584106444 1.103319424 0.369124538 0.609185204 1 1 0.279928127 0.170710817 0.747070258 1.753305962
2.422246552 1 1 1 1 1 1.711558365 1 1 1
2.495989172 1.969368869 3.339247983 1 2.202011168 1.041177391 1 2.887379237 1.346110211 1
1.193846057 1.02989221 2.219771048 1.557607536 1.986315866 1 0.266542017 1 1.127148439 0.899320991
0.149920475 1 0.801019452 0.600279428 1.427789438 1 0.685907111 0.233454743 1 1
0.109275757 1 0.228018079 0.521976177 0.623376157 1 1 0.25922187 1.254004114 1
3.910741332 1 1 1 1 1 1 1.206960102 1 1
Page23
aijUNIFAC(VLE)
22 23 46
CCL2 CCL3 CON(CH2)2
53.76 24.9 380.9 CH3
53.76 24.9 380.9 CH2
53.76 24.9 380.9 CH
-144.4 -231.9 0 ACH
-144.4 -231.9 0 AC
-111 -80.25 0 ACCH3
-111 -80.25 0 ACCH2
65.28 -98.12 -382.7 OH
-102.5 -139.4 0 CH3OH
370.4 353.7 835.6 H2O
0 0 0 ACOH
-130.3 -354.6 0 CH3CO
67.52 -483.7 0 CHO
108.9 -209.7 0 CH3COO
0 0 0 CH2NH2
-111 0 0 ACNH2
-44.7 39.63 -322.3 COOH
0 0 0 CCL2
-84.53 0 0 CCL3
0 0 0 CON(CH2)2
CON(CH2)2
0.360624964
Page24
aijUNIFAC(VLE)
0.360624964
0.360624964
1
1
1
1
2.786361192
1
0.106730957
1
1
1
1
1
1
2.370276168
1
1
1
Page25
UNIFAC(LLEa)
Liquid-liquid calculation using UNIFAC LLE. Sheet for first liquid phase. See also "UNIFAC (LLEb)".
Instructions: Type the temperature of interest in centigrade. Then enter the number
of occurences of each functional group in each component. If you have less than 5
components, type a samll number like 1E-20 for the mole fractions of the absent components. If you want
the pressure to be computed automatically, you must enter the Antoine coefficients of
the components. To use different functional groups than those provided,
follow the instructions on the aij-UNIFAC sheet.
This sheet does not yet have the
cabability for specification of other
Note: hidden functional groups without editing "aij-
UNIFAC (LLE)". That will be provided in
P= 86.4464 mmHg columns with -> <- the future.
T(oC)= 25 oC intermediate calcs
Antoine Coefficients (mmHg) log10(Psat)=A-B/(T+C) where T[=] oC
comp1 comp2 comp3 comp4 comp5 Note: MeOH is not a unique group in the citation used to
A 8.07131 7.28066211 develop this sheet.
B 1730.63 1434.20107 T. Magnussen, P. Rasmussen, A. Fredenslund,
C 233.426 246.499046 Ind. Eng. Chem. Process Des. Dev., 1981, 20, 331-339.
P [mmHg] 23.686414
sat
99.5714883 1 1 1
yi 0.26079 0.73763 0.00158 0.00000 0.00000 a phase
Page26
UNIFAC(LLEb)
Note: hidden
P= 85.6032 mmHg columns with -> <-
T(oC)= ### oC intermediate calcs
Antoine Coefficients (mmHg) log10(Psat)=A-B/(T+C) where T[=] oC
comp1 comp2 comp3 comp4 comp5
A 8.07131 7.28066211 0 0 0
B 1730.63 1434.20107 0 0 0 b phase
C 233.426 246.499046 0 0 0
Psat[mmHg] 23.686414 99.5714883 1 1 1
yi 0.26079 0.73763 0.00158 0.00000 0.00000
Page27
aijUNIFAC(LLE)
Y
CH3 CH2 CH ACH ACCH2 ACCH3 OH 2-PropanoH2O ACOH CH3CO CHO COOH
CH3 1 1 1 1.46967 1.47412 1.474118 0.1151 0.35272 0.01278 0.00052 0.204926 0.5884 0.62654
Page28
aijUNIFAC(LLE)
CH2 1 1 1 1.46967 1.47412 1.474118 0.1151 0.35272 0.01278 0.00052 0.204926 0.5884 0.62654
CH 1 1 1 1.46967 1.47412 1.474118 0.1151 0.35272 0.01278 0.00052 0.204926 0.5884 0.62654
ACH 0.5916 0.59161 0.591612 1 0.57114 0.57114 0.0943 0.14424 0.056 0.00396 0.136521 0.2967 0.21248
ACCH2 0.7046 0.70458 0.704576 1.63619 1 1 1E-06 0.04777 5E-09 0.37479 0.046207 0.0168 0.32067
ACCH3 0.7046 0.70458 0.704576 1.63619 1 1 1E-06 0.04777 5E-09 0.37479 0.046207 0.0168 0.32067
OH 0.3326 0.33261 0.332609 1.03137 0.99575 0.995749 1 0.03598 0.90814 1.92651 0.798553 0.0089 1.41739
2-Propanol 1.5564 1.55643 1.55643 2.32847 2.50342 2.503423 2.4634 1 0.98044 1.67169 0.305242 3.1133 1.21466
H2O 0.3171 0.31714 0.317139 0.2864 0.50499 0.504992 1.5076 0.7034 1 0.31491 1.7793 3.2335 4.76818
ACOH 1.7091 1.70911 1.709108 4.88965 4.84394 4.843944 1.2359 6.26713 7.37915 1 15.94924 1 1
CH3CO 0.7999 0.79992 0.79992 1.30038 1.28115 1.281154 0.4846 1.53414 0.11894 6.71995 1 1.1335 0.01526
CHO 0.6126 0.61261 0.612613 1.28731 0.47302 0.473021 4.2486 0.46019 0.12345 1 0.650955 1 0.99749
COOH 0.0029 0.00288 0.002882 0.77632 0.61015 0.610152 0.6723 0.31009 0.11216 1 1.404613 0.0294 1
CH3COO 2.926 2.92595 2.925954 0.68042 1.76859 1.76859 0.5457 1.66945 0.27409 3.09971 0.820903 0.0258 0.00863
CH2O 0.0051 0.00515 0.005148 0.83959 0.80226 0.802258 0.6314 2.07822 0.48981 1 0.838884 1 0.00907
CHCL2 0.9107 0.91067 0.910668 1 1 1 0.106 3.84577 0.08347 1 0.157754 1 0.23037
CCL3 0.9313 0.93127 0.93127 0.37998 0.89339 0.893393 0.2458 4.76818 0.06992 1 15.94924 1 0.28871
ACNH2 0.5545 0.55453 0.554529 2.0838 1.05304 1.053044 0.1696 1 2.23512 17.9118 0.056318 1 0.10173
Page29
aijUNIFAC(LLE)
Fredenslund,
14 15 17 18 22
CH3COO CH2O CHCL2 CCL3 ACNH2
972.4 662.1 -243.9 7.5 902.2 CH3
972.4 662.1 -243.9 7.5 902.2 CH2
972.4 662.1 -243.9 7.5 902.2 CH
6 32.14 -231.9 1.64 ACH
5688 213.1 -12.14 689.6 ACCH2
5688 213.1 -12.14 689.6 ACCH3
195.6 262.5 272.2 -61.57 -348.2 OH
487.1 1970 507.8 1544 2-Propanol
-6.32 64.42 370.7 356.8 -109.8 H2O
-898.3 -851.6 ACOH
258.7 5.202 -301 12.01 1010 CH3CO
-245.8 CHO
-117.6 -96.62 1670 48.15 942.2 COOH
0 -235.7 108.9 -209.7 CH3COO
461.3 0 137.8 -154.3 CH2O
-132.9 -197.7 0 CHCL2
-898.3 -20.93 0 -75.5 CCL3
-216.3 0 ACNH2
Page30
aijUNIFAC(LLE)
Page31
LLE
0
-0.01
Gm/RT
-0.02
-0.03
-0.04
-0.05
-0.06
-0.07
-0.08
-0.09
0.00 0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.90 1.00
xw
1.2
0.8
xigi
0.6
0.4
Page32
0.2
1
0.8 LLE
xigi 0.6
0.4
0.2
0
0.00 0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.90 1.00
xw
Page33
LLE
e calculation
Page34