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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
Instructions
Page2
373300330.xlsx
Margules Equation
Page3
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)1/2
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
P1sat 1360.424 1106.072 952.1375 793.1757 624.0955 515.2352 495.4532 476.6008 481.2578
P2sat 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 0.999995 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 3.05E-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
Page4
Regular
T(K) 353.2494 349.9045 347.3401 344.037 339.317 334.908 333.7935 331.5318 331.3173
(Syi-1)2 2.95E-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
azeotrope T and comp
adjust kij until cell J48
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 c
P2sat g2 A21 composition values at the azeotrope.
368.6508 2.061572 1.742401
x1 0 0.026 0.05 0.088 0.164 0.284209 0.333 0.549 0.699
g1 7.277211 6.484002 5.8508 5.008424 3.765766 2.562618 2.240165 1.416874 1.161097
g2 1 1.001518 1.00559 1.017234 1.059847 1.18411 1.257335 1.800665 2.503139
P1sat 1360.423 1035.625 885.7867 759.2857 653.4823 605.4583 599.3688 591.8375 593.2068
P 2
sat
759.9959 600.202 524.0995 458.4003 402.2488 376.3476 373.0431 368.9498 369.6946
y1 calc 0 0.229724 0.340958 0.440327 0.531028 0.58022 0.588308 0.605749 0.633488
y2 calc 0.999995 0.770374 0.658786 0.55956 0.468954 0.419714 0.411644 0.394242 0.366506
T(K) 353.2494 345.7698 341.6401 337.6738 333.9083 332.0285 331.7813 331.4727 331.529
(Syi-1)2 2.95E-11 9.58E-09 6.54E-08 1.27E-08 3.05E-10 4.28E-09 2.25E-09 8.25E-11 4.29E-11
Page5
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 of LLE. The points represent experimental data.
Solver by setting this to zero and
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
340
367.0008 372.4518 410.4348 410.3963 458.7727
335
0.71681 0.740723 0.859509 0.859395 0.999993
330
0.283063 0.259213 0.140328 0.140442 0
325
320
Page6 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0
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
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0
First, set this to 331.3 (close to
azeotrope T and composition), then Then, use Solver to adjust x-y
adjust kij until cell J48 = 0. B47:O47 to calc bubble T's.
T(K)
3.078966 4.223836 5.262523 5.262006 5.711039 345
602.2797 644.9099 716.6531 716.608 759.995 340
374.6233 397.6455 435.9169 435.893 458.7727 335
330
0.669133 0.774549 0.918563 0.918477 0.999993
325
0.330859 0.225419 0.0814 0.081486 0
320
331.8997 333.5814 336.2127 336.2111 337.6976 OBJ 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0
6.11E-11 1.06E-09 1.37E-09 1.37E-09 4.42E-11 1E-07
x-y
Page7
Regular
Page9
Parameters Intermediate Calculations
Dg12/R(K) 200 t12 0.6708033
Dg21/R(K) 200 t21 0.6708033 4
a12 = a21 0.2 G12 0.8744496
T (K) 298.15 G21 0.8744496 gamma1
3.5 gamma2
x1 x2 g1 g2
0 1 3.5162213 1
0.05 0.95 3.104653 1.0031942 3
0.1 0.9 2.7603839 1.0127974
gamma
0.15 0.85 2.4711096 1.0289392
0.2 0.8 2.2270606 1.0518847 2.5
0.25 0.75 2.0204388 1.0820416
0.3 0.7 1.8449891 1.1199734
0.35 0.65 1.6956717 1.1664184 2
0.4 0.6 1.5684098 1.2223152
0.45 0.55 1.4598947 1.2888368
0.5 0.5 1.3674347 1.3674347 1.5
0.55 0.45 1.2888368 1.4598947
0.6 0.4 1.2223152 1.5684098
0.65 0.35 1.1664184 1.6956717 1
0.7 0.3 1.1199734 1.8449891
0.75 0.25 1.0820416 2.0204388
0.8 0.2 1.0518847 2.2270606 0.5
0.85 0.15 1.0289392 2.4711096
0.9 0.1 1.0127974 2.7603839
0.95 0.05 1.0031942 3.104653 0
1 0 1 3.5162213 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
x1
0.6 0.7 0.8 0.9 1
NRTL MODEL
NOTE: The variable and sign conventions are the same as APSEN, not the original publication.
tij = aij + bij/T, other variables as defined on the binary sheet. To reproduce original NRTL, set a ij = 0 and set bij = Dgij/R.
T(K) 298.15
Name HAc EtOH EtAc H2O PropAcid
x 2.00E-01 2.00E-01 2.00E-01 2.00E-01 2.00E-01
gamma 0.9068433 0.9285952 1.7827906 2.4821655 0.823566
Intermediate Calculations
aij HAc EtOH EtAc H2O PropAcid
HAc 0 0 0 -1.9763 -3.0776 tau 0 -0.846829 -0.789129 0.0692764
EtOH 0 0 -1.2101 -0.9852 0 0.7562489 0 0.6271024 0.0285062
EtAc 0 -0.3981 0 -3.7198 0 1.7300728 0.6731467 0 0.593929
H2O 3.3293 3.7555 9.4632 0 0 0.9013674 1.4880796 3.7423112 0
PropAcid 2.4452 0 0 0 0 -0.798003 -1.287509 -1.061846 -0.434007
aij HAc EtOH EtAc H2O PropAcid term1 0.2612533 -0.296796 -0.034015 0.0258328
HAc 0 0.3 0.3 0.3 0.3 term2 0.8851355 1.0435489 0.9887695 0.9995945
EtOH 0.3 0 0.3 0.3 0.3 inv term2 1.1297706 0.9582685 1.0113581 1.0004057
EtAc 0.3 0.3 0 0.2 0.3 sq inv t2 1.2763816 0.9182785 1.0228452 1.0008115
H2O 0.3 0.3 0.2 0 0.3 part1 0.2951563 -0.28441 -0.034402 0.0258433
PropAcid 0.3 0.3 0.3 0.3 0
x1 0.2 0.2 0.2 0.2
0.2 0.2 0.2 0.2
0.2 0.2 0.2 0.2
0.2 0.2 0.2 0.2
0.2 0.2 0.2 0.2
part2 -0.166481 0.4539659 0.7743019 1.0459856
part3 0.2264607 0.2436382 0.1617205 0.1626975
lngamma -0.097786 -0.074082 0.5781799 0.9091314
1.107855
0.9432557
2.1908702
2.704626
0
0.7172316
0.7535373
0.5182689
0.4442411
1
0.7684666
0.6866558
1.4563338
2.120908
1.1191438
0.2
0.2
0.2
0.2
0.2
-0.98644
0.3268149
-0.194112
UNIQUAC
UNIQUAC Calculation Note: This spreadsheet uses the form of equations that permits the q of the residual pa
of the combinatorial part. (Anderson, T.F., Prausnitz, J.,M., Ind. Eng. Chem. Process D
The formulas look a little different because or the use of the intermediate variable 'l', ho
are consistent with the method described in the text if the user sets q'=q.
r q q' l l-(r/r)l a12
(1) Methanol 1.43 1.43 1.43 -0.43 ### -32.78
(2) Benzene 3.19 2.4 2.4 1.76 ###
Table x1 increment 0.05
Page16
UNIQUAC
Page17
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 7.28066211
Antoine B 1730.63 1434.20107
Antoine C 233.426 246.499046
Psat (mmHg) 23.6864136 99.5714883 1 1 1
y 0.2283 0.7717 0.0000 0.0000 0.0000 Unhide columns G-R for LLE iterations.
Pcalc (mm Hg) 98.4928865
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 1.06520774 7.71752721 0.08403549 4.269243444 1.187316451
xg 0.94919305 0.76336177 0.00084035 4.269243E-11 1.18732E-11
Page18
UNIQUAC5
1 1 1.00702844 0.42638044 1 1
2 0.31382703 1 2.34516602 1 1
3 2.74457443 1.01539042 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.
Page19
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.
1 CH3 2 1 1 2
2 CH2 1 1 3 Enter the number of occurences of a chemical structure in this
3 CH 1 table for each component. Residual group interaction parameters
9 ACH are not available for all groups, and are treated as zero if
10 AC 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 2 0.5 3E-20 3E-20 5E-20
N groups 4 1 3 3 5
Note that columns H:AS are hidden.
They contain intermediate calculations.
q 3.1240 1.4000 2.6120 2.5880 3.3160 Unprotect the sheet and unhide them to
r 3.2491 0.9200 2.8768 2.5755 3.8254 see the calculations.
Page20
aijUNIFAC(VLE)
SubGroup MainGroup R Q
1 1 CH3 0.9011 0.848
Page21
aijUNIFAC(VLE)
Page22
aijUNIFAC(VLE)
T= 80.37
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
Page23
aijUNIFAC(VLE)
le 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
Page24
aijUNIFAC(VLE)
Page25
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
Page26
aijUNIFAC(VLE)
0.024035604 0.023037097 0.259865795 0.147337998 0.518642768 0.330405759 0.073949059 0.15307326 0.858927635 0.931988794
0.024035604 0.023037097 0.259865795 0.147337998 0.518642768 0.330405759 0.073949059 0.15307326 0.858927635 0.931988794
0.024035604 0.023037097 0.259865795 0.147337998 0.518642768 0.330405759 0.073949059 0.15307326 0.858927635 0.931988794
0.07757005 0.023299236 0.929698024 0.374409365 0.983187737 0.632927205 0.15984357 0.218681203 1.504504267 1.92701891
0.07757005 0.023299236 0.929698024 0.374409365 0.983187737 0.632927205 0.15984357 0.218681203 1.504504267 1.92701891
1.00872E-07 0.081829983 1.158788394 0.190269829 1.028892E-07 0.947619939 0.152770461 0.084799128 1.368869292 1.254833275
1.00872E-07 0.081829983 1.158788394 0.190269829 1.028892E-07 0.947619939 0.152770461 0.084799128 1.368869292 1.254833275
0.367900254 2.084672781 0.788509898 1.778770071 0.751276897 0.975850797 1.159739363 0.56954917 0.831389267 1.319894068
1.668614537 1.33332818 0.935978138 0.42033136 1.030788046 0.36191357 0.25027084 1.770737707 1.336348859 1.483375126
1 0.399352301 1.737985808 1.388367416 0.813729765 0.870841875 0.502611161 1.040661223 0.350726571 0.367692178
5.48659703 1 2.7381925 2.152993109 3.565182366 1 0.712368145 0.314537149 1 1
0.262748482 1.457174385 1 1.1114661705 1.830322108 1 2.410773E-08 0.150539774 1.445678648 2.72659885
0.256651484 1.5529321121 0.696231634 1 1.366161494 1 1 0.244809383 0.82613801 3.928428294
0.566656596 1.109455832 0.348945333 0.59238927 1 1 0.2605282111 0.1545088411 0.73488239 1.809729143
2.546196274 1 1 1 1 1 1.764238127 1 1 1
2.628154698 2.0461142793 3.574270259 1 2.302278011 1.043550063 1 3.065353609 1.368869292 1
1.205837927 1.031604789 2.321898465 1.597035187 2.064719419 1 0.247385054 1 1.134784351 0.893953826
0.134701288 1 0.79105672 0.583244307 1.456762253 1 0.671473885 0.215061854 1 1
0.096446732 1 0.209774505 0.503180176 0.606976903 1 1 0.240213383 1.2701176412 1
4.22345703 1 1 1 1 1 1 1.219835206 1 1
Page27
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
Page28
aijUNIFAC(VLE)
0.340462719
0.340462719
0.340462719
1
1
1
1
2.952172379
1
0.094075565
1
1
1
1
1
1
2.4885200211
1
1
1
Page29
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 functional groups
Note: hidden without editing "aij-UNIFAC (LLE)". That
will be provided in the future.
P= 86.44638 mmHg columns with -> <-
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 7.280662108 develop this sheet.
B 1730.63 1434.201069 T. Magnussen, P. Rasmussen, A. Fredenslund,
C 233.426 246.4990457 Ind. Eng. Chem. Process Des. Dev., 1981, 20, 331-339.
Psat[mmHg] 23.6864136 99.57148831 1 1 1
yi 0.26079 0.73763 0.00158 0.00000 0.00000 a phase
CH3COO
CH2O
CHCL2
CCL3
ACNH2
Sknk(i)xi 0.83015257 0.299542291 0.21 3E-20 5E-20
N groups 1 3 3 3 5
Page30
UNIFAC(LLEb)
Note: hidden
P= 85.60323 mmHg columns with -> <-
T(oC)= 25 oC intermediate calcs
Antoine Coefficients (mmHg) log10(Psat)=A-B/(T+C) where T[=] oC
comp1 comp2 comp3 comp4 comp5
A 8.07131 7.280662108 0 0 0
B 1730.63 1434.201069 0 0 0 b phase
C 233.426 246.4990457 0 0 0
Psat[mmHg] 23.686414 99.57148831 1 1 1
yi 0.26079 0.73763 0.00158 0.00000 0.00000
CH3COO 0 0 0 0 0
CH2O 0 0 0 0 0
CHCL2 0 0 0 0 0
CCL3 0 0 0 0 0
ACNH2 0 0 0 0 0
Sknk(i)xi 0.7729163 0.417000031 0.26425104 3E-20 5E-20
N groups 1 3 3 3 5
Page31
aijUNIFAC(LLE)
CH 0.4469 0.228 0 0 0 -114.8 -115.7 -115.7 644.6 310.7 1300 2255 472.6 158.1 139.4
3 ACH 0.5313 0.4 156.5 156.5 156.5 0 167 167 703.9 577.3 859.4 1649 593.7 362.3 461.8
4 ACCH2 1.0396 0.66 104.4 104.4 104.4 -146.8 0 0 4000 906.8 5695 292.6 916.7 1218 339.1
ACCH3 1.2663 0.968 104.4 104.4 104.4 -146.8 0 0 4000 906.8 5695 292.6 916.7 1218 339.1
5 OH 1 1.2 328.2 328.2 328.2 -9.21 1.27 1.27 0 991.3 28.73 -195.5 67.07 1409 -104
7 2-Propanol 3.2491 3.124 -131.9 -131.9 -131.9 -252 -273.6 -273.6 -268.8 0 5.89 -153.2 353.8 -338.6 -57.98
8 H2O 0.92 1.4 342.4 342.4 342.4 372.8 203.7 203.7 -122.4 104.9 0 344.5 -171.8 -349.9 -465.7
9 ACOH 0.8952 0.68 -159.8 -159.8 -159.8 -473.2 -470.4 -470.4 -63.15 -547.2 -595.9 0 -825.7
10 CH3CO 1.6724 1.488 66.56 66.56 66.56 -78.31 -73.87 -73.87 216 -127.6 634.8 -568 0 -37.36 1247
11 CHO 0.998 0.948 146.1 146.1 146.1 -75.3 223.2 223.2 -431.3 231.4 623.7 128 0 0.75
13 COOH 1.3013 1.224 1744 1744 1744 75.49 147.3 147.3 118.4 349.1 652.3 -101.3 1051 0
14 CH3COO 1.9031 1.728 -320.1 -320.1 -320.1 114.8 -170 -170 180.6 -152.8 385.9 -337.3 58.84 1090 1417
15 CH2O 0.9183 0.78 1571 1571 1571 52.13 65.69 65.69 137.1 -218.1 212.8 52.38 1402
17 CHCL2 2.0606 1.684 27.9 27.9 27.9 669.2 -401.6 740.4 550.6 437.7
18 CCL3 2.6401 2.184 21.23 21.23 21.23 288.5 33.61 33.61 418.4 -465.7 793.2 -825.7 370.4
22 ACNH2 1.06 0.816 175.8 175.8 175.8 -218.9 -15.41 -15.41 529 -239.8 -860.3 857.7 681.4
Page32
aijUNIFAC(LLE)
CH3 CH2 CH ACH ACCH2 ACCH3 OH 2-PropanolH2O ACOH CH3CO CHO COOH
CH3 1 1 1 1.469675 1.474118 1.4741178 0.11509 0.352716 0.01278 0.00052 0.2049256 0.58845 0.62654
CH2 1 1 1 1.469675 1.474118 1.4741178 0.11509 0.352716 0.01278 0.00052 0.2049256 0.58845 0.62654
CH 1 1 1 1.469675 1.474118 1.4741178 0.11509 0.352716 0.01278 0.00052 0.2049256 0.58845 0.62654
ACH 0.59161 0.59161 0.591612 1 0.57114 0.5711401 0.09434 0.14424 0.056 0.00396 0.1365206 0.29666 0.21248
ACCH2 0.70458 0.70458 0.704576 1.636189 1 1 1E-06 0.047767 5.06E-09 0.37479 0.0462069 0.01682 0.32067
ACCH3 0.70458 0.70458 0.704576 1.636189 1 1 1E-06 0.047767 5.06E-09 0.37479 0.0462069 0.01682 0.32067
OH 0.33261 0.33261 0.332609 1.031373 0.995749 0.9957495 1 0.035978 0.90814 1.92651 0.798553 0.00886 1.41739
2-Propanol 1.55643 1.55643 1.55643 2.328472 2.503423 2.5034228 2.46344 1 0.98044 1.67169 0.3052418 3.11326 1.21466
H2O 0.31714 0.31714 0.317139 0.286397 0.504992 0.5049918 1.50762 0.703395 1 0.31491 1.7793 3.23352 4.76818
ACOH 1.70911 1.70911 1.709108 4.889649 4.843944 4.8439443 1.23591 6.267125 7.37915 1 15.949243 1 1
CH3CO 0.79992 0.79992 0.79992 1.300375 1.281154 1.2811539 0.48458 1.534144 0.11894 6.71995 1 1.1335 0.01526
CHO 0.61261 0.61261 0.612613 1.287313 0.473021 0.4730205 4.24859 0.460188 0.12345 1 0.6509554 1 0.99749
COOH 0.00288 0.00288 0.002882 0.776317 0.610152 0.6101523 0.67226 0.310092 0.11216 1 1.4046131 0.02945 1
CH3COO 2.92595 2.92595 2.925954 0.680423 1.76859 1.7685903 0.54567 1.669449 0.27409 3.09971 0.820903 0.02584 0.00863
CH2O 0.00515 0.00515 0.005148 0.839587 0.802258 0.8022577 0.63139 2.078218 0.48981 1 0.8388835 1 0.00907
CCL3 0.93127 0.93127 0.93127 0.379981 0.893393 0.8933932 0.24578 4.768184 0.06992 1 15.949243 1 0.28871
ACNH2 0.55453 0.55453 0.554529 2.083802 1.053044 1.0530444 0.16961 1 2.23512 17.9118 0.0563181 1 0.10173
Page33
aijUNIFAC(LLE)
14 15 17 18 22
-245.8 CHO
Page34
aijUNIFAC(LLE)
2.28055136 1 1 1 1
1.5616591 1.94078 1 1 1
Page35
12/12/2011 added NRTL and NRTL5 (CTL)
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
Page37
0.4
1.2
1 LLE
0.8
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
Page38