thermo for Chemical engineers

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Actcoeff.xlsx
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Instructions

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.
Regular A spreadsheet to calculate VLE for methanol + benzene
using van Laar and Scatchard/Hildbrand theory.
NRTL Binary NRTL model.
NRTL5 Multicomponent NRTL with up to 5 components.
UNIQUAC A spreadsheet to use with the binary UNIQUAC activity coefficient model.
UNIQUAC5 A spreadsheet to use UNIQUAC with up to 5 components.
ANTOINE Table of Antoine Coefficients.
UNIFAC (VLE) A spreadsheet to use with the UNIFAC activity coefficient model
for VLE for up to 5 components.
aij-UNIFAC (VLE) Database of parameters used by UNIFAC for VLE.
UNIFAC (LLEa,b) Two spreadsheets to use with the UNIFAC activity coefficient model
for LLE for up to 5 components.
aij-UNIFAC (LLE) Database of parameters used by UNIFAC for LLE.
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.
Copyright 1997-2012, Carl Lira, Richard Elliott
For use with "Introductory Chemical Engineering Thermodynamics" by J.R. Elliott, C.T. Lira
www.egr.msu.edu/~lira/thermtxt.htm

Margules

Margules Equation
GE/RT = x1 x2 ( A21 x1 + A12 x2 )
Margules Parameters A12_ A21_
1.861 1.6365
Table x1 increment 0.05
x1 x2 gamma1 gamma2 activity1 activity2 G(mix) /RT
0.0 1.0 6.43016372113984 1.0 0.0 1.0 0.0
0.05 0.95 5.255585285467766 1.0051709484437474 0.2627792642733883 0.95491240102156 -0.11065093084587263
0.1 0.9 4.353765052254281 1.020615625865141 0.43537650522542815 0.918554063278627 -0.1596134733914482
0.15000000000000002 0.85 3.654327658069297 1.0464551187709883 0.5481491487103947 0.88948685095534 -0.18972515030599094
0.2 0.8 3.106721530793144 1.0831007583223822 0.6213443061586288 0.8664806066579058 -0.2098264235381877
0.25 0.75 2.674257776184483 1.1312555532836817 0.6685644440461207 0.8484416649627613 -0.22392108211880837
0.3 0.7 2.3300436469529755 1.1919278043637735 0.6990130940858926 0.8343494630546414 -0.2341978020548936
0.35 0.65 2.054179760581547 1.266456540216101 0.7189629162035415 0.8231967511404656 -0.24194495153463247
0.39999999999999997 0.6000000000000001 1.8318089941843523 1.3565490341332038 0.7327235976737408 0.8139294204799224 -0.24792366700925636
0.44999999999999996 0.55 1.6517451159016316 1.4643312081105202 0.7432853021557342 0.8053821644607861 -0.25254500121358847
0.49999999999999994 0.5 1.5054998962113584 1.5924122421889122 0.7527499481056791 0.7962061210944561 -0.2559596805599454
0.5499999999999999 0.45000000000000007 1.3865867129327598 1.7439652066981146 0.7626226921130178 0.7847843430141517 -0.2581013762135884
0.6 0.4 1.2900177784205884 1.9228260405843038 0.774010667052353 0.7691304162337216 -0.2586996670092564
0.65 0.35 1.2119381742486484 2.133613721469662 0.7877598132616215 0.7467648025143817 -0.2572670765346324
0.7000000000000001 0.29999999999999993 1.1493573958746355 2.3818750175163386 0.8045501771122449 0.7145625052549014 -0.25305580205489353
0.7500000000000001 0.2499999999999999 1.0999509908070482 2.674257776184484 0.8249632431052862 0.6685644440461207 -0.2449679571188083
0.8000000000000002 0.19999999999999984 1.0619130015290572 3.01871728170072 0.849530401223246 0.6037434563401436 -0.23137842353818774
0.8500000000000002 0.1499999999999998 1.0338455308160497 3.4247607833582516 0.8787687011936425 0.5137141175037371 -0.20976177530599072
0.9000000000000002 0.09999999999999976 1.0146756451555345 3.90373583091557 0.9132080806399814 0.390373583091556 -0.17577747339144795
0.9500000000000003 0.04999999999999971 1.0035925628395899 4.469168507039342 0.9534129346976107 0.2234584253519658 -0.12024830584587218
1.0000000000000002 0.0 1.0 5.137157957549355 1.0000000000000002 0.0 0.0

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 0.2842094145 0.333 0.549 0.699 0.782 0.898 0.9730326326 0.973 1
y1 0 0.267 0.371 0.457 0.526 0.559 0.595 0.633 0.665 0.76 0.907 1
T (C) 80.1 70.67 66.44 62.87 60.2 58.64 58.02 58.1 58.47 59.9 62.7 64.7
Calculations based on data
T(K) 353.25 343.82 339.59 336.02 333.35 331.79 331.17 331.25 331.62 333.05 335.85 337.85
F1 0 0.0119881962 0.023364486 0.0420168067 0.0818690096 0.1528871744 0.184958898 0.3562159356 0.5135174846 0.6198478123 0.8000712758 0.9425315201 0.9424641612 1
Scatchard-Hildebrand model with zero binary interaction coefficient (x's from above) see plot ---->
x1 0 0.026 0.05 0.088 0.164 0.2842094145 0.333 0.549 0.699 0.782 0.898 0.9730326326 0.973 1
g1 4.9569105739 4.8953892465 4.8067878322 4.6265030913 4.1889013632 3.4440802347 3.1520240794 2.0509166358 1.5066233097 1.2848416622 1.0721716028 1.0057077475 1.0057212844 1
g2 1 1.000514575 1.0019788239 1.0065037507 1.0253735279 1.0926653085 1.1389066777 1.6222289125 2.7311471666 4.3316746165 11.6480454178 29.0229510454 29.01086911 39.8015818995
P1sat 1360.4244826228 1106.0716894197 952.13751814 793.1757052065 624.095505732 515.2351749135 495.4531540408 476.6008252858 481.2578406591 471.9049840661 438.8192973129 515.2002108296 515.0633200992 759.9949319424
P2sat 759.9964718458 635.4176672766 558.0114507583 476.1449152549 386.4323406843 326.8841994241 315.8845118432 305.3453913333 307.954071663 302.7114179758 284.0489339346 326.8648098363 326.7888943353 458.7727401791
y1 calc 0 0.1852380761 0.3011001998 0.4249045092 0.5641329216 0.663595806 0.6842625401 0.7060924212 0.6668775292 0.6238746447 0.5559205937 0.6633788803 0.6631893026 0.9999933315
y2 calc 0.9999953577 0.8147569431 0.6988945714 0.5750899717 0.4358612417 0.3363980526 0.3157393521 0.2939452567 0.3331071513 0.3761209548 0.4440509449 0.3366159539 0.3368047443 0
T(K) 353.249444124 347.5419961819 343.5351662642 338.7873661067 332.7723037034 328.130921851 327.2005644951 326.2844696831 326.5135586643 326.0515606261 324.3530037549 328.1293040946 328.1229693994 337.6975630883 OBJ
(Syi-1)2 0 0 0 0 0 0 0 0.0000000014 0.0000000002 0 0.0000000008 0 0 0 0.0000000028
Carl Lira: Bubble temperatures can be found across the composition range using Solver by setting this to zero and adjusting B30:O30
| <----- LLE region ---> |
This table permits calculation of LLE if it exists as above in column G and M (LLE explained in Chap 12) The cross-overs in the above diagram are indicative
LLE Dg*x x1 of LLE. The points represent experimental data.
g1*x1 0.0002535698 0.2842094145 An interaction parameter is necessary to fit the data
g2*x2 0 0.9730326326 without predicting LLE.
Scatchard-Hildebrand model with binary interaction coefficient kij= -0.0330966093
x1 0 0.026 0.05 0.088 0.164 0.2842094145 0.333 0.549 0.699 0.782 0.898 0.9730326326 0.973 1
g1 2.9968805922 2.9495603508 2.8999499874 2.8129926774 2.6200767605 2.2950439192 2.1632378549 1.6236817462 1.3191032569 1.1842533008 1.0478249989 1.0038355909 1.0038446357 1
g2 1 1.0003504059 1.0013414851 1.0043866084 1.0169916043 1.061340187 1.0913547267 1.3860617782 1.971700323 2.6888943957 5.1856219033 9.635523013 9.6325782553 12.501637036
P1sat 1360.4232347801 1206.1052803522 1097.8500058847 970.3827238415 809.7320400495 680.2923900348 650.4601159501 593.2754815985 588.0778365853 588.2562184325 598.2800414004 668.7655310475 668.6935528418 759.9949501421
P2sat 759.9958696321 684.8683784041 631.3249489962 567.2759093478 484.7742452945 416.5914044091 400.6269103482 369.7318991169 366.9036590874 367.0007811692 372.4518085655 410.4348223667 410.3963315571 458.772749737
y1 calc 0 0.1217032739 0.2094546125 0.3160681522 0.4578103374 0.5838637084 0.61653195 0.695850688 0.7134724175 0.7168103896 0.7407233155 0.8595087131 0.8593951265 0.9999933555
y2 calc 0.9999945653 0.8780204512 0.7902148275 0.683717192 0.5423124712 0.416425488 0.3837234082 0.3041112307 0.2865140039 0.283063346 0.2592134397 0.1403280378 0.1404417356 0
T(K) 353.2494183718 349.9044817302 347.3400635957 344.0370017353 339.3170186441 334.9080466171 333.7934560134 331.5318331283 331.3173479711
Carl Lira: First, set this to 331.3 (close to azeotrope T and composition), then adjust kij until cell J48 = 0. 		331.3247352724 331.7368704737 334.482311623 334.4796339883 337.6975636968 OBJ
(Syi-1)2 0 0.0000000763 0.0000001093 0.0000000461 0.0000000151 0.0000000836 0.0000000652 0.0000000015 0.0000000002 0.0000000159 0.000000004 0.0000000267 0.0000000266 0 0.0000004705
Carl Lira: Then, use Solver to adjust B47:O47 to calc bubble T's.
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 591.2878949655 g1 1.2853298816 A12 1.9847477283
Carl Lira: These values are calculated from the activitiy coefficient and composition values at the azeotrope.

Carl Lira: Bubble temperatures can be found across the composition range using Solver by setting this to zero and adjusting B30:O30
Carl Lira: Then, use Solver to adjust B47:O47 to calc bubble T's.		 P2sat 368.6507859883 g2 2.0615716252 A21 1.7424010368
x1 0 0.026 0.05 0.088 0.164 0.2842094145 0.333 0.549 0.699 0.782 0.898 0.9730326326 0.973 1
g1 7.2772113192 6.4840024517 5.8508002077 5.0084239725 3.7657663451 2.5626179304 2.240165074 1.4168736552 1.1610967778 1.0797453154 1.0164522574 1.0011204076 1.0011231313 1
g2 1 1.0015184599 1.0055897695 1.0172336288 1.0598470385 1.1841102876 1.2573351218 1.800665453 2.5031386296 3.0789661048 4.2238356205 5.2625225133 5.2620062566 5.7110393898
P1sat 1360.423234865 1035.6253453081 885.7866648244 759.2857358348 653.4823405831 605.4583220759 599.3687985022 591.8375498452 593.2068242722 602.279738076 644.9099210328 716.6530879716 716.6080215778 759.9949501422
P2sat 759.9958696731 600.2020122383 524.0995349406 458.400269742 402.2488441541 376.3475698787 373.0431116383 368.949811832 369.6945625956 374.6233047996 397.6455313057 435.9168982413 435.893032879 458.772749737
y1 calc 0 0.2297235911 0.3409579475 0.4403270915 0.5310280738 0.5802203827 0.5883080543 0.6057485643 0.6334876342 0.669133452 0.774548803 0.9185633305 0.918477262 0.9999933555
y2 calc 0.9999945654 0.7703742719 0.6587864132 0.5595602038 0.4689544708 0.4197141974 0.4116444968 0.3942423503 0.3665058144 0.3308587312 0.2254185719 0.0813996674 0.081485711 0
T(K) 353.2494183735 345.7697705623 341.6401457125 337.6738408108 333.9082925468 332.0284756469 331.7812869091 331.4726534359 331.5290101879 331.8997098002 333.5813976996 336.212679345 336.2110968661 337.6975636968 OBJ
(Syi-1)2 0 0.0000000096 0.0000000654 0.0000000127 0.0000000003 0.0000000043 0.0000000023 0.0000000001 0 0.0000000001 0.0000000011 0.0000000014 0.0000000014 0 0.0000000985
Carl Lira: After determining the A12 and A21, the bubble temperatures are calculated across the composition range as before.
0 2.5999999999999999E-2 0.05 8.7999999999999995E-2 0.16400000000000001 0.28420941450762771 0.33300000000000002 0.54900000000000004 0.69899999999999995 0.78200000000000003 0.89800000000000002 0.97303263263832951 0.97299999999999998 1 353.24944412400248 347.54199618187357 343.53516626418633 338.7873661067195 332.77230370337787 328.13092185097713 327.20056449507689 326.28446968306304 326.51355866430913 326.05156062611064 324.35300375485554 328.12930409461444 328.12296939939716 337.69756308826925 0 0.18523807606481901 0.30110019978909031 0.42490450918554279 0.56413292160300499 0.6635958059604512 0.68426254011950605 0.70609242119422044 0.6668775292468565 0.62387464473882026 0.55592059370370883 0.66337888032750214 0.66318930258351361 0.99999333150316094 353.24944412400248 347.54199618187357 343.53516626418633 338.7873661067195 332.77230370337787 328.13092185097713 327.20056449507689 326.28446968306304 326.51355866430913 326.05156062611064 324.35300375485554 328.12930409461444 328.12296939939716 337.69756308826925 0 2.5999999999999999E-2 0.05 8.7999999999999995E-2 0.16400000000000001 0.28420941450762771 0.33300000000000002 0.54900000000000004 0.69899999999999995 0.78200000000000003 0.89800000000000002 0.97303263263832951 0.97299999999999998 1 353.25 343.82 339.59 336.02 333.34999999999997 331.78999999999996 331.16999999999996 331.25 331.62 333.04999999999995 335.84999999999997 337.84999999999997 0 0.26700000000000002 0.371 0.45700000000000002 0.52600000000000002 0.55900000000000005 0.59499999999999997 0.63300000000000001 0.66500000000000004 0.76 0.90700000000000003 1 353.25 343.82 339.59 336.02 333.34999999999997 331.78999999999996 331.16999999999996 331.25 331.62 333.04999999999995 335.84999999999997 337.84999999999997

x-y

T(K)

0 2.5999999999999999E-2 0.05 8.7999999999999995E-2 0.16400000000000001 0.28420941450762771 0.33300000000000002 0.54900000000000004 0.69899999999999995 0.78200000000000003 0.89800000000000002 0.97303263263832951 0.97299999999999998 1 353.24941837176107 349.90448173018666 347.34006359568258 344.03700173529143 339.31701864409479 334.9080466170854 333.79345601344033 331.53183312834597 331.31734797112767 331.3247352723742 331.7368704736927 334.4823116229889 334.47963398826869 337.69756369680414 0 0.12170327389226415 0.20945461254557959 0.31606815221694556 0.4578103374498701 0.5838637083648438 0.61653194998048066 0.69585068800872807 0.7134724174738527 0.71681038959056209 0.74072331548304171 0.85950871311427757 0.85939512651294026 0.99999335545013823 353.24941837176107 349.90448173018666 347.34006359568258 344.03700173529143 339.31701864409479 334.9080466170854 333.79345601344033 331.53183312834597 331.31734797112767 331.3247352723742 331.7368704736927 334.4823116229889 334.47963398826869 337.69756369680414 0 2.5999999999999999E-2 0.05 8.7999999999999995E-2 0.16400000000000001 0.28420941450762771 0.33300000000000002 0.54900000000000004 0.69899999999999995 0.78200000000000003 0.89800000000000002 0.97303263263832951 0.97299999999999998 1 353.25 343.82 339.59 336.02 333.34999999999997 331.78999999999996 331.16999999999996 331.25 331.62 333.04999999999995 335.84999999999997 337.84999999999997 0 0.26700000000000002 0.371 0.45700000000000002 0.52600000000000002 0.55900000000000005 0.59499999999999997 0.63300000000000001 0.66500000000000004 0.76 0.90700000000000003 1 353.25 343.82 339.59 336.02 333.34999999999997 331.78999999999996 331.16999999999996 331.25 331.62 333.04999999999995 335.84999999999997 337.84999999999997

x-y

T(K)

0 2.5999999999999999E-2 0.05 8.7999999999999995E-2 0.16400000000000001 0.28420941450762771 0.33300000000000002 0.54900000000000004 0.69899999999999995 0.78200000000000003 0.89800000000000002 0.97303263263832951 0.97299999999999998 1 353.249418373514 345.76977056227628 341.64014571246003 337.67384081078308 333.90829254682114 332.02847564692098 331.78128690905118 331.47265343586326 331.52901018785423 331.89970980015408 333.58139769958552 336.21267934497672 336.21109686608173 337.69756369680567 0 0.22972359109167673 0.34095794753461306 0.44032709152153826 0.53102807376922501 0.58022038272507581 0.58830805428710253 0.60574856427327572 0.6334876342480783 0.66913345201255481 0.774548803002859 0.91856333050173999 0.91847726197584723 0.99999335545019952 353.249418373514 345.76977056227628 341.64014571246003 337.67384081078308 333.90829254682114 332.02847564692098 331.78128690905118 331.47265343586326 331.52901018785423 331.89970980015408 333.58139769958552 336.21267934497672 336.21109686608173 337.69756369680567 0 2.5999999999999999E-2 0.05 8.7999999999999995E-2 0.16400000000000001 0.28420941450762771 0.33300000000000002 0.54900000000000004 0.69899999999999995 0.78200000000000003 0.89800000000000002 0.97303263263832951 0.97299999999999998 1 353.25 343.82 339.59 336.02 333.34999999999997 331.78999999999996 331.16999999999996 331.25 331.62 333.04999999999995 335.84999999999997 337.84999999999997 0 0.26700000000000002 0.371 0.45700000000000002 0.52600000000000002 0.55900000000000005 0.59499999999999997 0.63300000000000001 0.66500000000000004 0.76 0.90700000000000003 1 353.25 343.82 339.59 336.02 333.34999999999997 331.78999999999996 331.16999999999996 331.25 331.62 333.04999999999995 335.84999999999997 337.84999999999997

x-y

T(K)

NRTL

Parameters Intermediate Calculations
Dg12/R(K) 200 t12 0.6708032869
Dg21/R(K) 200 t21 0.6708032869
a12 = a21 0.2 G12 0.8744495665
T (K) 298.15 G21 0.8744495665
x1 x2 g1 g2
0 1 3.5162213413 1
0.05 0.95 3.1046529659 1.003194234
0.1 0.9 2.7603839063 1.0127973628
0.15 0.85 2.4711096387 1.0289392124
0.2 0.8 2.2270606035 1.0518847098
0.25 0.75 2.0204387705 1.082041592
0.3 0.7 1.8449890981 1.1199733985
0.35 0.65 1.6956717176 1.166418365
0.4 0.6 1.568409808 1.2223151618
0.45 0.55 1.4598947181 1.2888368194
0.5 0.5 1.3674346646 1.3674346646
0.55 0.45 1.2888368194 1.4598947181
0.6 0.4 1.2223151618 1.568409808
0.65 0.35 1.166418365 1.6956717176
0.7 0.3 1.1199733985 1.8449890981
0.75 0.25 1.082041592 2.0204387705
0.8 0.2 1.0518847098 2.2270606035
0.85 0.15 1.0289392124 2.4711096387
0.9 0.1 1.0127973628 2.7603839063
0.95 0.05 1.003194234 3.1046529659
1 0 1 3.5162213413
gamma1 0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55000000000000004 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1 3.5162213412928449 3.1046529659059239 2.7603839063313402 2.4711096386763343 2.2270606035492984 2.0204387704530311 1.844989098095063 1.6956717176001468 1.5684098079557436 1.4598947180787383 1.3674346645894071 1.288836819377158 1.2223151617814934 1.1664183649555311 1.1199733985402323 1.0820415919629587 1.0518847098044506 1.0289392124028436 1.0127973627769944 1.0031942340335018 1 gamma2 0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55000000000000004 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1 1 1.0031942340335018 1.0127973627769944 1.0289392124028436 1.0518847098044506 1.0820415919629587 1.1199733985402323 1.1664183649555311 1.2223151617814934 1.288836819377158 1.3674346645894071 1.4598947180787383 1.5684098079557436 1.6956717176001468 1.844989098095063 2.0204387704530311 2.2270606035492984 2.4711096386763343 2.7603839063313402 3.1046529659059239 3.5162213412928449

x1

gamma

NRTL5

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 aij = 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 0.9068432814 0.9285952307 1.7827906345 2.4821655073 0.8235660247
Intermediate Calculations
aij HAc EtOH EtAc H2O PropAcid
HAc 0 0 0 -1.9763 -3.0776 tau 0 -0.8468291129 -0.7891292973 0.0692763877 1.1078549723
EtOH 0 0 -1.2101 -0.9852 0 0.756248868 0 0.6271024149 0.0285061882 0.9432557438
EtAc 0 -0.3981 0 -3.7198 0 1.7300727822 0.6731466879 0 0.5939289955 2.1908702298
H2O 3.3293 3.7555 9.4632 0 0 0.9013674157 1.488079574 3.7423111856 0 2.7046259668
PropAcid 2.4452 0 0 0 0 -0.7980030857 -1.2875093074 -1.061845571 -0.4340065236 0
bij HAc EtOH EtAc H2O PropAcid
HAc 0 -252.4821 -235.2789 609.8886 1247.8934 Gij 1 1.2892346321 1.2671100917 0.9794315601 0.7172315902
EtOH 225.4756 0 547.7619 302.2365 281.2317 0.7970206743 1 0.8285063941 0.9914846067 0.7535373276
EtAc 515.8212 319.3922 0 1286.1383 653.207959 0.5951023719 0.8171406813 1 0.8879979904 0.5182688951
H2O -723.8881 -676.0314 -1705.683 0 806.384232 0.7630664014 0.6399124735 0.4730934993 1 0.4442411248
PropAcid -966.961 -383.8709 -316.589257 -129.399045 0 1.2704878057 1.4714565966 1.3751374246 1.139058401 1
aij HAc EtOH EtAc H2O PropAcid term1 0.26125328 -0.2967958518 -0.0340151651 0.025832781 0.7684665942
HAc 0 0.3 0.3 0.3 0.3 term2 0.8851354507 1.0435488767 0.9887694819 0.9995945116 0.6866557875
EtOH 0.3 0 0.3 0.3 0.3 inv term2 1.1297705896 0.958268484 1.0113580751 1.0004056529 1.4563337529
EtAc 0.3 0.3 0 0.2 0.3 sq inv t2 1.2763815852 0.9182784873 1.0228451561 1.0008114703 2.1209079997
H2O 0.3 0.3 0.2 0 0.3 part1 0.2951562722 -0.284410111 -0.0344015119 0.0258432601 1.119143839
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
0.2 0.2 0.2 0.2 0.2
part2 -0.1664812347 0.4539659465 0.7743019068 1.0459856115 -0.9864404817
part3 0.2264606691 0.243638175 0.1617204861 0.1626975041 0.3268149142
lngamma -0.0977856316 -0.0740823395 0.5781799088 0.9091313676 -0.1941115569

UNIQUAC

UNIQUAC Calculation Note: This spreadsheet uses the form of equations that permits the q of the residual part to differ from q
of the combinatorial part. (Anderson, T.F., Prausnitz, J.,M., Ind. Eng. Chem. Process Des. Dev. 17, 1978, 552-561).
The formulas look a little different because or the use of the intermediate variable 'l', however the equations
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 1.432 1.4311 1.4311 -0.42750000000000044 -1.2141611456176684 -32.78 529.57
(2) Benzene 3.1878 2.4 2.4 1.7512000000000012 2.7028651536312873
Table x1 increment 0.05
x1 x2 T(C) T(K) tau12 tau21 theta1 theta2 theta'1 theta'2 phi1 phi2 ln(gam1) ln(gam2) gam1 gam2 P1sat P2sat P
0.000000 1.0 90 363.15 1.0944650777257738 0.23263887199560943 0.0 1.0 0.0 1.0 0.0 1.0 1.963996170289513 0.0 7.127753946549414 1.0
0.050000 0.95 90 363.15 1.0944650777257738 0.23263887199560943 0.030428801367605694 0.9695711986323943 0.030428801367605694 0.9695711986323943 0.02309669968806552 0.9769033003119344 1.7110793464701832 0.006389943402986958 5.534932364426786 1.0064104026459202
0.100000 0.9 90 363.15 1.0944650777257738 0.23263887199560943 0.06213771812896475 0.9378622818710353 0.06213771812896475 0.9378622818710353 0.0475396883361773 0.9524603116638227 1.4896974013469755 0.024258720276832665 4.435753062999206 1.0245553568492212
0.150000 0.85 90 363.15 1.0944650777257738 0.23263887199560943 0.09520926612157461 0.9047907338784253 0.09520926612157461 0.9047907338784253 0.07345021081031176 0.9265497891896883 1.294556492367098 0.05206597269353949 3.6493770885796337 1.0534452388408122
0.200000 0.8 90 363.15 1.0944650777257738 0.23263887199560943 0.12973320883683406 0.8702667911631659 0.12973320883683406 0.8702667911631659 0.1009645214056066 0.8990354785943934 1.121591015152701 0.08869460680692588 3.069734313906797 1.0927468879023037
0.250000 0.75 90 363.15 1.0944650777257738 0.23263887199560943 0.16580737101875775 0.8341926289812421 0.16580737101875775 0.8341926289812421 0.13023628062644377 0.8697637193735562 0.9676300056994361 0.13333945648243656 2.631699948670529 1.1426378083159736
0.300000 0.7 90 363.15 1.0944650777257738 0.23263887199560943 0.2035385643782623 0.7964614356217377 0.2035385643782623 0.7964614356217377 0.16143942639399336 0.8385605736060066 0.8301685875786465 0.1854329167120659 2.293705397909591 1.2037394462666877
0.350000 0.65 90 363.15 1.0944650777257738 0.23263887199560943 0.24304364387144362 0.7569563561285565 0.24304364387144362 0.7569563561285565 0.19477163298060443 0.8052283670193956 0.7072079162127898 0.2445948169232684 2.028320105481791 1.2771037475318112
0.400000 0.6000000000000001 90 363.15 1.0944650777257738 0.23263887199560943 0.28445071654310183 0.715549283456898 0.28445071654310183 0.715549283456898 0.2304585029853388 0.7695414970146612 0.5971410266584584 0.3105988019943157 1.8169168509756977 1.3642417802958817
0.450000 0.55 90 363.15 1.0944650777257738 0.23263887199560943 0.3279005292783332 0.6720994707216668 0.3279005292783332 0.6720994707216668 0.26875868022972105 0.7312413197702791 0.4986702408546072 0.3833504569391727 1.646530325549733 1.467192127640837
0.500000 0.5 90 363.15 1.0944650777257738 0.23263887199560943 0.37354806713476546 0.6264519328652346 0.37354806713476546 0.6264519328652346 0.30997012857699463 0.6900298714230054 0.41074682667917184 0.4628742535971041 1.5079435371539316 1.5886335648993855
0.550000 0.45000000000000007 90 363.15 1.0944650777257738 0.23263887199560943 0.421564400502382 0.578435599497618 0.421564400502382 0.578435599497618 0.35443789911390516 0.6455621008860949 0.33252677255605434 0.5493076061827172 1.3944872326727642 1.7320533395668842
0.600000 0.4 90 363.15 1.0944650777257738 0.23263887199560943 0.47213882748837055 0.5278611725116295 0.47213882748837055 0.5278611725116295 0.4025638142359158 0.5974361857640842 0.2633386045242454 0.6429011796103142 1.3012672593442964 1.9019908998782638
0.650000 0.35 90 363.15 1.0944650777257738 0.23263887199560943 0.5254813680824081 0.47451863191759197 0.5254813680824081 0.47451863191759197 0.45481864424171653 0.5451813557582835 0.20266056858901987 0.7440252749823627 1.2246567107356203 2.104389234144093
0.700000 0.29999999999999993 90 363.15 1.0944650777257738 0.23263887199560943 0.5818256793880717 0.4181743206119284 0.5818256793880717 0.4181743206119284 0.5117575584304196 0.48824244156958047 0.15010549849409738 0.8531827430955068 1.1619568209570772 2.347105209511933
0.750000 0.2499999999999999 90 363.15 1.0944650777257738 0.23263887199560943 0.6414324772533729 0.3585675227466271 0.6414324772533729 0.3585675227466271 0.57403992624068 0.42596007375932005 0.10541246257353237 0.9710295532448366 1.1111688314055228 2.6406617621959345
0.800000 0.19999999999999984 90 363.15 1.0944650777257738 0.23263887199560943 0.704593569986707 0.2954064300132931 0.704593569986707 0.2954064300132931 0.6424549675856347 0.35754503241436536 0.06844496004872802 1.0984049820582937 1.0708416842548263 2.9993781446301435
0.850000 0.1499999999999998 90 363.15 1.0944650777257738 0.23263887199560943 0.7716366358270405 0.22836336417295958 0.7716366358270405 0.22836336417295958 0.7179553725735388 0.2820446274264612 0.039196127223011606 1.2363745303460438 1.0399744309468404 3.4431079259339032
0.900000 0.09999999999999976 90 363.15 1.0944650777257738 0.23263887199560943 0.8429309092336996 0.15706909076630046 0.8429309092336996 0.15706909076630046 0.8017019370731165 0.19829806292688346 0.01780223750741644 1.3862903399721542 1.017961641850593 3.9999839154413936
0.950000 0.04999999999999971 90 363.15 1.0944650777257738 0.23263887199560943 0.9188939842992276 0.08110601570077242 0.9188939842992276 0.08110601570077242 0.8951236684015561 0.10487633159844396 0.004566897123896768 1.5498764117717418 1.0045773412916608 4.710887936318517
1.000000 0.0 90 363.15 1.0944650777257738 0.23263887199560943 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1.7293498972696968 1.0 5.636988095628319

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 7.2806621082
Antoine B 1730.63 1434.2010693622 Table for LLE as described in text.
Antoine C 233.426 246.4990457476 Can be used for binary or ternary.
Psat (mmHg) 23.6864135531 99.571488315 1 1 1 Follow text instructions to create macro
y 0.2283 0.7717 0.0000 0.0000 0.0000 Scroll right for LLE iteration table. 1 2 3 Unhide columns G-R for LLE iterations.
Pcalc (mm Hg) 98.4928864843 Ki,old 0.5309639403 5.0625342641 2.611568514
T (K) = 298.15 Phase a Phase b Ki,new 0.5309639403 5.0625342641 2.611568514
1 2 3 4 5 1 2 3 4 5 xai,old 0.8910872596 0.0989127404 0.01
Name Water MEK Acetic Name Water MEK Acetic 0 0 xai,new 0.8910872651 0.0989127349 0.01
x 8.91E-01 9.89E-02 1.00E-02 1.00E-11 1.00E-11 x 4.73E-01 5.01E-01 2.61E-02 1.00E-11 1.00E-11 xbi,old 0.473144973 0.5007391423 0.0261158847
g 1.0652077401 7.7175272092 0.0840354877 4.2692434436 1.1873164506 g 2.0061771794 1.5244395013 0.032178167 1.0185592022 0.6973857453 xbi,new 0.4731352055 0.5007491094 0.0261156851
xg 0.9491930461 0.7633617654 0.0008403549 0 0 xg 0.9492126474 0.7633465283 0.0008403613 0 0
r 0.92 3.2479 2.2024 3.19 1.43 To avoid having the screen jump to follow the
q 1.4 2.876 2.072 2.4 1.43 cursor during macro execution, just hide ALL
F 0.7048510735 0.2762130461 0.0189358804 0 0 F 0.2054082911 0.7674500209 0.027141688 0 0 of the columns that contain the activity coefficient
q 0.8034455768 0.1832100571 0.013344366 0 0 q 0.3071456996 0.6677633757 0.0250909247 0 0 calculations before executing the macro.
Sixiri 1.1630829684 Sixiqi 1.5527152049 Sixiri 2.1191616599 Sixiqi 2.1566408486
aij matrix (i = row, j=column), enter 0's for unused cells
1 2 3 4 5
1 1 -2.0882 254.15 0 0 Note: to minimize the possibility of errors, all of the pure component
2 345.53 1 -254.13 0 0 and binary parameters are taken from the tables on the left.
3 -301.02 -4.5537 1 0 0 There is only one place to enter pure component or binary parameters.
4 0 0 0 1 0
5 0 0 0 0 1
tij matrix (i = row, j=column)
1 2 3 4 5
1 1 1.0070284415 0.4263804412 1 1
2 0.3138270319 1 2.3451660193 1 1
3 2.7445744268 1.0153904158 1 1 1
4 1 1 1 1 1
5 1 1 1 1 1
ln(gcomb) 0.0320011851 0.6306143968 0.4602701684 1.6776810988 0.3064996718 ln(gcomb) 0.2290767724 0.0402375046 0.0320752708 0.5107759807 -0.0670360575
Si(qitij) 0.897566451 1.0058523456 0.7855758459 1 1 Si(qitij) 0.5855718082 1.0025449153 1.7220678212 1 1
qj/Si(qitij) 0.8951377092 0.182144087 0.0169867316 0 0 qj/Si(qitij) 0.5245226893 0.6660682883 0.0145702303 0 0
Sj{qjtkj/(Siqitij)} 1.0858047954 0.5028992031 2.6587061571 1.0942685278 1.0942685278 Sj{qjtkj/(Siqitij)} 1.2014848608 0.864847296 2.1304811458 1.2051612079 1.2051612079
ln(gresid) 0.0311686562 1.4128796063 -2.9367862652 -0.2262444667 -0.1348039948 ln(gresid) 0.4671542379 0.3813892978 -3.4685423717 -0.4923868989 -0.2933805272
ZOOM in to see subscripts clearly, the i's and j's look the same when the font is small.

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 View…Comment…to show or hide them.
P= 745.515921082
Carl Lira: As distributed, this cell has a formula to calculate the bubble pressure.		 mmHg
T(oC)= 80.37 oC
Table 1. Antoine Coefficients (mmHg) log10(Psat)=A-B/(T+C) where T[=] oC
comp1 comp2 comp3 comp4 comp5
A 8.87829 8.07131 8.1122 6.87632
Carl Lira: Enter Antoine constants or vapor pressures if you want bubble P and vapor phase concentrations calculated automatically.
B 2010.33 1730.63 1592.864 1075.78
C 252.636 233.426 226.184 233.205
Psat[mmHg] 694.0196169646 359.8872025002 824.4594197947 2790.1373883836
yi 0.58963 0.41037 0.00000 0.00000 0.00000
Carl Lira: Vapor phase mole fractions calculated automatically.
Table 2. Component Structure Information and Activity Coefficient Calculation.
comp1 comp2 comp3 comp4 comp5
IPA Water C2-COOH EtOH C5H12
xi 0.500 0.500 0.000 0.000 0.000
Carl Lira: Liquid phase mole fractions. Enter a very small number like 1E-20 or smaller for absent compounds - don't use zero.		 Xi Q Si(QiYij) Qj/Si(QiYij) Sj{QjYkj/(SiQiYij)} ln G
SubGroup gi 1.267 1.700 0.980 1.107 12.607 Sinj(i)xi 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix
1
Carl Lira: The sub-groups available in this table may be changed in this column by changing the SubGroup number. If you change a sub-group here, be sure to edit the component structure information in the table. Available subgroups and subgroup numbers are in Table 2 of sheet "aij-UNIFAC (VLE)".		 CH3 2 1 1 2
Carl Lira: Enter the number of occurences of a chemical structure in this table for each component. Residual group interaction parameters are not available for all groups, and are treated as zero if unavailable. Check Table 1 on sheet "aij-UNIFAC (VLE)".		 1 CH3 0.5 0 0.3333333333 0.3333333333 0.4 0.4 0.542893726 0 0.3246554364 0.3276661515 0.5114595899 0.3748894783 0.8626712876 0.4280101869 0.7234666524 0.8342291741 1 0.728160779 0.629317022330869 0.0 0.4487496906217721 0.3927771428228992 0.51145958986731 0.514844371098321 0.7698076046 0.0240356039 0.8649425089 0.7002145849 1 0.6203242059 0.3204710303 1.5472376314 0.3890270529 0.4079155943 0 0.5909790007
2 CH2 1 1 3 5E-20 CH2 0 0 0.3333333333 0.3333333333 0.6 2.0E-20 0 0 0.2067381317 0.2086553323 0.4885404101 1.19363395225464E-20 0.8626712876 0.4280101869 0.7234666524 0.8342291741 1 0.728160779 0.0 0.0 0.2857604161978266 0.2501175201938274 0.48854041013269 1.639245049487579E-20 0.7698076046 0.0240356039 0.8649425089 0.7002145849 1 0.6203242059 0.2040735335 0.9852692464 0.2477294912 0.2597575718 0 0.3763309674
3 CH 1 0.5 CH 0.25 0 0 0 0 0.2 0.0729833547 0 0 0 0 0.050397878 0.8626712876 0.4280101869 0.7234666524 0.8342291741 1 0.728160779 0.08460158083221588 0.0 0.0 0.0 0.0 0.06921256875614222 0.7698076046 0.0240356039 0.8649425089 0.7002145849 1 0.6203242059 0.0861643808 0.4160025707 0.1045968963 0.1096754192 0 0.1588952974
9 ACH 0 ACH 0 0 0 0 0 0.0 0 0 0 0 0 0 0.8162044404 0.3588553359 0.8398818363 0.8110262657 0.8412065228 0.6746728873 0.0 0.0 0.0 0.0 0.0 0.0 0.8873190502 0.0775700496 0.9443177556 0.8178810065 1.0319550195 0.7099381859 0.1263085462 0.7789063545 0.092070525 0.1566295328 0.0563852246 0.2734356524
10 AC 0 AC 0 0 0 0 0 0.0 0 0 0 0 0 0 0.8162044404 0.3588553359 0.8398818363 0.8110262657 0.8412065228 0.6746728873 0.0 0.0 0.0 0.0 0.0 0.0 0.8873190502 0.0775700496 0.9443177556 0.8178810065 1.0319550195 0.7099381859 0.0378925639 0.2336719063 0.0276211575 0.0469888599 0.0169155674 0.0820306957
11 ACCH3 0 ACCH3 0 0 0 0 0 0.0 0 0 0 0 0 0 0.8531056898 0.3436557126 0.7913170246 0.8629824799 0.8054170091 0.6954509665 0.0 0.0 0.0 0.0 0.0 0.0 0.9633751363 0.0000001009 0.9668450247 0.8792755572 1.2179388843 0.7423186039 0.1892408049 2.0019351818 0.2586608067 0.2595066016 -0.0014943716 0.6010081299
12 ACCH2 0 ACCH2 0 0 0 0 0 0.0 0 0 0 0 0 0 0.8531056898 0.3436557126 0.7913170246 0.8629824799 0.8054170091 0.6954509665 0.0 0.0 0.0 0.0 0.0 0.0 0.9633751363 0.0000001009 0.9668450247 0.8792755572 1.2179388843 0.7423186039 0.1290278215 1.3649558058 0.1763596409 0.1769363193 -0.0010188897 0.4097782704
14 OH 1 1 0.5 OH 0.25 0 0 0.3333333333 0 0.2 0.3841229193 0 0 0.4636785162 0 0.2652519894 0.4219316671 1.9118165404 0.7509286028 0.4966033389 0.0613900873 0.8829924148 0.9103913010571432 0.0 0.0 0.9336999570647244 0.0 0.30040120951482324 1.3690751407 0.3679002541 0.9572215526 1.3467517968 0.6424875855 0.9484977044 0.5926041166 -0.019144935 0.3950677783 0.4238542626 3.7776231798 0.2111291572
15 CH3OH 0 CH3OH 0 0 0 0 0 0.0 0 0 0 0 0 0 0.6518057894 0.4407886095 0.2531587842 0.7579807248 0.1391551685 0.5865042748 0.0 0.0 0.0 0.0 0.0 0.0 1.1313435596 1.6686145373 2.2098261854 1.0750815944 0.9543720038 1.9433941487 0.4248243815 0.2156238649 0.234722265 0.289286523 2.889480499 -0.5868605596
16 H2O 1 0.5 H2O 0 1 0 0 0 0.2 0 1 0 0 0 0.3094606543 0.1561218972 1 0.5778357735 0.1834782547 0.0240356039 0.417268967 0.0 1.0 0.0 0.0 0.0 0.741633523584248 2.0460655824 1 1.2011162459 2.0602284866 0.4280101869 1.5659278447 1.1354736433 0 0.4862890671 0.8896028891 6.020292414 0.4313349818
17 ACOH 0 ACOH 0 0 0 0 0 0.0 0 0 0 0 0 0 0.8149586141 0.3993523009 0.4956584041 0.9789732715 0.0230370966 0.6863448125 0.0 0.0 0.0 0.0 0.0 0.0 3.5931866884 5.48659703 0.6046664274 3.6442522582 0.4583354768 5.4144090567 -1.624226744 -2.4267063018 0.7460972673 -1.7836408973 2.9323735142 -2.7458630664
18 CH3CO 0 CH3CO 0 0 0 0 0 0.0 0 0 0 0 0 0 0.4629301116 1.7379858083 1.2261475672 0.5049867088 0.2598657955 0.8575096818 0.0 0.0 0.0 0.0 0.0 0.0 1.233538258 0.2627484825 0.8092365896 1.1823283934 0.9270981324 0.9249733152 0.7985216966 0.2745726885 -0.0195133115 0.7453314265 2.1136918282 0.3403792473
20 CHO 0 CHO 0 0 0 0 0 0.0 0 0 0 0 0 0 0.7740084489 1.3883674158 0.8266754253 0.9037980012 0.1473379982 0.9641283767 0.0 0.0 0.0 0.0 0.0 0.0 0.374639283 0.2566514841 0.3842920652 0.362870348 0.2391963073 0.3973173099 0.8356934799 0.393628541 0.7641364126 0.6998885352 2.5366865714 0.6059744098
21 CH3COO 0 CH3COO 0 0 0 0 0 0.0 0 0 0 0 0 0 0.6080028686 0.8137297653 1.2431442308 0.6265102156 0.518642768 0.6716672487 0.0 0.0 0.0 0.0 0.0 0.0 0.9706970306 0.5666565955 0.6625004238 0.9310091562 0.7227194972 0.9924091849 0.9104463042 1.1050047756 0.2071107117 0.9272120418 1.6136417271 0.7008474964
29 CH2NH2 0 CH2NH2 0 0 0 0 0 0.0 0 0 0 0 0 0 0.5783359911 0.8708418748 0.6441819268 0.6296847564 0.3304057585 0.6688550532 0.0 0.0 0.0 0.0 0.0 0.0 2.5874780852 2.5461962742 1.6527401275 2.5563815071 1.0900445876 3.121997876 -1.2852889675 -1.7401661441 -0.2632260128 -1.3519930819 1.2574930771 -2.1256851252
36 ACNH2 0 ACNH2 0 0 0 0 0 0.0 0 0 0 0 0 0 0.4910260002853664 0.5026111609902292 0.15522228164623858 0.5774066960690503 0.0739490587029527 0.49461115169712755 0.0 0.0 0.0 0.0 0.0 0.0 0.9847921552641863 2.6281546981540895 2.641253520301371 1.0064443207463742 0.039879902492691445 2.287976414543924 0.5927962916 -0.7672164604 0.1808611726 0.4428955008 2.9086311157 -0.4765383184
42 COOH 1 1E-20 COOH 0 0 0.3333333333 0 0 4.0E-21 0 0 0.4686064319 0 0 5.41114058355438E-21 0.3130512021911767 1.040661222855451 0.549948577459257 0.34618419184702764 0.15307325959912035 0.5382178752526231 0.0 0.0 0.8520913610103902 0.0 0.0 1.0053810607859411E-20 1.6881210032614054 1.2058379267266341 1.1531534294208452 1.6947384270243562 0.40988145107225604 1.5941558127759405 0.5792794363 -0.3007297364 0.5444071352 0.4480401475 3.0195556131 0.0310112829
49 CCL2 0 CCL2 0 0 0 0 0 0.0 0 0 0 0 0 0 0.8483495163557313 0.3507265709078007 0.9881958663937792 0.8461586850461267 0.8589276346938964 0.6943547940685731 0.0 0.0 0.0 0.0 0.0 0.0 0.8529536375265044 0.13470128815165855 0.8502224902245488 0.7937009600785565 0.9080476037042352 0.6977891334871005 0.4510649235 2.7700921591 0.234071901 0.5406070438 0.3533453047 0.965791507
51 CCL3 0 CCL3 0 0 0 0 0 0.0 0 0 0 0 0 0 1.0809921007692747 0.36769217752510697 0.9141653635422556 1.1118521363805118 0.9319887944971068 0.8602538398183825 0.0 0.0 0.0 0.0 0.0 0.0 0.7550971692828038 0.0964467316821583 0.8667665832741855 0.6939332854151222 0.9013937703048444 0.6348098727581021 0.3647795411 4.1584723543 0.4869822435 0.4368862647 0.3691849262 1.1263278891
99 CON(CH2)2 0 CON(CH2)2 0 0 0 0 0 0.0 0 0 0 0 0 0 1.3436802577943099 0.09407556506734967 1.3470561866073987 1.5514563787186475 0.3404627187044106 0.9569767719813689 0.0 0.0 0.0 0.0 0.0 0.0 0.9576148031616385 4.223457030037754 1.718047228055193 0.8996233878911033 0.9239303593367403 3.7702173494724724 -0.4584851297 -1.5579577705 -1.8409355327 -0.613937268 2.0901769533 -4.9399490362
Sknk(i)xi 2 0.5 3E-20 3E-20 5E-20 2.5 SiXiQi 0.781 1.4 0.8706666667 0.8626666667 0.6632 0.9048
N groups 4 1 3 3 5

Carl Lira: Note that columns H:AS are hidden. They contain intermediate calculations. Unprotect the sheet and unhide them to see the calculations.
Carl Lira: Vapor phase mole fractions calculated automatically.
Carl Lira: The sub-groups available in this table may be changed in this column by changing the SubGroup number. If you change a sub-group here, be sure to edit the component structure information in the table. Available subgroups and subgroup numbers are in Table 2 of sheet "aij-UNIFAC (VLE)".
Carl Lira: As distributed, this cell has a formula to calculate the bubble pressure.
Carl Lira: Liquid phase mole fractions. Enter a very small number like 1E-20 or smaller for absent compounds - don't use zero.
Carl Lira: Enter the number of occurences of a chemical structure in this table for each component. Residual group interaction parameters are not available for all groups, and are treated as zero if unavailable. Check Table 1 on sheet "aij-UNIFAC (VLE)".		 q 3.1240 1.4000 2.6120 2.5880 3.3160
r 3.2491 0.9200 2.8768 2.5755 3.8254
qi 0.6905 0.3095 0.0000 0.0000 0.0000
Fi 0.7793 0.2207 0.0000 0.0000 0.0000
lngC 0.0042 0.0994 0.1625 0.0152 0.2233
lngRo 1.3197 0.0000 1.1812 1.0915 0.0000
lngR 1.5520 0.4313 0.9983 1.1784 2.3110

aij-UNIFAC (VLE)

Parameters from "Chemical Engineering Thermodynamics", Y.V.C. Rao,
Sangam Books, London, 1997.
Table 3. Interaction Parameters to be used in the calculations for the selected groups as indicated on sheet "UNIFAC (VLE)".
Table 1. Residual Group Interaction Parameters for Main Groups. Do not edit this table unless you want to reprogram. Change values in Tables 1 and 2 unless you want to reprogram.
For a new main group, carefully replace all entries for the row and column associated with the new group. You must unprotect
the sheet, and then change only the values in blue. See Table 2 on this sheet for subgroup parameters. T= 80.37 C
(The chemical structures for the main groups listed here are shown in Table 2 below). aij (i=column, j=row)
NOTE: BLANK CELLS MEAN THE VALUE IS UNAVAILABLE AND A VALUE OF ZERO IS USED IN CALCULATIONS. Sub Main 1 1 1 3 3 4 4 5 6 7 8 9 10 11 14 17 20 22 23 46
1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0 11.0 14.0 17.0 20.0 22.0 23.0 46.0 Group Group R Q CH3 CH2 CH ACH AC ACCH3 ACCH2 OH CH3OH H2O ACOH CH3CO CHO CH3COO CH2NH2 ACNH2 COOH CCL2 CCL3 CON(CH2)2
1.0 0 86.02 61.13 76.5 986.5 697.2 1318 1333 476.4 677 232.1 391.5 920.7 663.5 53.76 24.9 380.9 1 1.0 CH3 0.9011 0.848 0 0 0 61.13 61.13 76.5 76.5 986.5 697.2 1318 1333 476.4 677 232.1 391.5 920.7 663.5 53.76 24.9 380.9 CH3
2.0 -35.36 0 38.81 74.15 524.1 787.6 270.6 526.1 182.6 448.8 37.85 240.9 749.3 318.9 58.55 -13.99 200.2 2 1.0 CH2 0.6744 0.54 0 0 0 61.13 61.13 76.5 76.5 986.5 697.2 1318 1333 476.4 677 232.1 391.5 920.7 663.5 53.76 24.9 380.9 CH2
3.0 -11.12 3.446 0 167 636.1 637.3 903.8 1329 25.77 347.3 5.994 161.7 648.2 537.4 -144.4 -231.9 3 1.0 CH 0.4469 0.228 0 0 0 61.13 61.13 76.5 76.5 986.5 697.2 1318 1333 476.4 677 232.1 391.5 920.7 663.5 53.76 24.9 380.9 CH
4.0 -69.7 -113.6 -146.8 0 803.2 603.2 5695 884.9 -52.1 586.6 5688 19.02 664.2 872.3 -111 -80.25 9 3.0 ACH 0.5313 0.4 -11.12 -11.12 -11.12 0 0 167 167 636.1 637.3 903.8 1329 25.77 347.3 5.994 161.7 648.2 537.4 -144.4 -231.9 0 ACH
5.0 156.4 457 89.6 25.82 0 -137.1 353.5 -259.7 84 -203.6 101.1 8.642 -52.39 199 65.28 -98.12 -382.7 10 3.0 AC 0.3652 0.12 -11.12 -11.12 -11.12 0 0 167 167 636.1 637.3 903.8 1329 25.77 347.3 5.994 161.7 648.2 537.4 -144.4 -231.9 0 AC
6.0 16.51 -12.52 -50 -44.5 249.1 0 -181 -101.7 23.39 306.4 -10.72 359.3 489.7 -202 -102.5 -139.4 11 4.0 ACCH3 1.2663 0.968 -69.7 -69.7 -69.7 -146.8 -146.8 0 0 803.2 603.2 5695 884.9 -52.1 586.6 5688 19.02 664.2 872.3 -111 -80.25 0 ACCH3
7.0 300 496.1 362.3 377.6 -229.1 289.6 0 324.5 -195.4 -116 72.87 48.89 243.2 -14.09 370.4 353.7 835.6 12 4.0 ACCH2 1.0396 0.66 -69.7 -69.7 -69.7 -146.8 -146.8 0 0 803.2 603.2 5695 884.9 -52.1 586.6 5688 19.02 664.2 872.3 -111 -80.25 0 ACCH2
8.0 275.8 217.5 25.34 244.2 -451.6 -265.2 -601.8 0 -356.1 -271.1 -449.4 119.9 408.9 14 5.0 OH 1 1.2 156.4 156.4 156.4 89.6 89.6 25.82 25.82 0 -137.1 353.5 -259.7 84 -203.6 101.1 8.642 -52.39 199 65.28 -98.12 -382.7 OH
9.0 26.76 42.92 140.1 365.8 164.5 108.7 472.5 -133.1 0 -37.36 -213.7 6201 669.4 -130.3 -354.6 15 6.0 CH3OH 1.4311 1.432 16.51 16.51 16.51 -50 -50 -44.5 -44.5 249.1 0 -181 -101.7 23.39 306.4 -10.72 359.3 489.7 -202 -102.5 -139.4 0 CH3OH
10.0 505.7 56.3 23.39 106 529 -340.2 480.8 -155.6 128 0 -110.3 497.5 67.52 -483.7 16 7.0 H2O 0.92 1.4 300 300 300 362.3 362.3 377.6 377.6 -229.1 289.6 0 324.5 -195.4 -116 72.87 48.89 243.2 -14.09 370.4 353.7 835.6 H2O
11.0 114.8 132.1 85.84 -170 245.4 249.6 200.8 -36.72 372.2 185.1 0 475.5 660.2 108.9 -209.7 17 8.0 ACOH 0.8952 0.68 275.8 275.8 275.8 25.34 25.34 244.2 244.2 -451.6 -265.2 -601.8 0 -356.1 -271.1 -449.4 0 119.9 408.9 0 0 0 ACOH
14.0 -30.48 1.163 -44.85 296.4 -242.8 -481.7 -330.4 0 -200.7 18 9.0 CH3CO 1.6724 1.488 26.76 26.76 26.76 140.1 140.1 365.8 365.8 164.5 108.7 472.5 -133.1 0 -37.36 -213.7 0 6201 669.4 -130.3 -354.6 0 CH3CO
17.0 1139 2000 247.5 762.8 -17.4 -118.1 -341.6 -253.1 -450.3 -294.8 -15.07 0 -396 -111 20 10.0 CHO 0.998 0.948 505.7 505.7 505.7 23.39 23.39 106 106 529 -340.2 480.8 -155.6 128 0 -110.3 0 0 497.5 67.52 -483.7 0 CHO
20.0 315.3 1264 62.32 89.96 -151 339.8 -66.17 -11 -297.8 -165.5 -256.3 493.8 0 -44.7 39.63 -322.3 21 11.0 CH3COO 1.9031 1.728 114.8 114.8 114.8 85.84 85.84 -170 -170 245.4 249.6 200.8 -36.72 372.2 185.1 0 0 475.5 660.2 108.9 -209.7 0 CH3COO
22.0 34.1 -23.5 121.3 140.8 527.6 669.9 708.7 82.86 190.6 -133 140.8 543.3 0 0 29 14.0 CH2NH2 1.3692 1.236 -30.48 -30.48 -30.48 -44.85 -44.85 296.4 296.4 -242.8 -481.7 -330.4 0 0 0 0 0 -200.7 0 0 0 0 CH2NH2
23.0 36.7 51.06 228.5 69.9 742.1 649.1 826.8 552.1 242.8 176.5 504.2 -84.53 0 36 17.0 ACNH2 1.06 0.816 1139 1139 1139 247.5 247.5 762.8 762.8 -17.4 -118.1 -341.6 -253.1 -450.3 0 -294.8 -15.07 0 -396 -111 0 0 ACNH2
46.0 27.97 9.755 394.8 -509.3 -70.25 0 42 20.0 COOH 1.3013 1.224 315.3 315.3 315.3 62.32 62.32 89.96 89.96 -151 339.8 -66.17 -11 -297.8 -165.5 -256.3 0 493.8 0 -44.7 39.63 -322.3 COOH
49 22.0 CCL2 1.8016 1.448 34.1 34.1 34.1 121.3 121.3 140.8 140.8 527.6 669.9 708.7 0 82.86 190.6 -133 0 140.8 543.3 0 0 0 CCL2
51 23.0 CCL3 2.6401 2.184 36.7 36.7 36.7 228.5 228.5 69.9 69.9 742.1 649.1 826.8 0 552.1 242.8 176.5 0 0 504.2 -84.53 0 0 CCL3
Table 2. Sub-group Surface and Volume Parameters. 99 46.0 CON(CH2)2 2.4054 1.812 27.97 27.97 27.97 0 0 0 0 394.8 0 -509.3 0 0 0 0 0 0 -70.25 0 0 0 CON(CH2)2
All sub-groups within a main group use the same residual group interaction parameters from Table 1.
To add a new sub-group, unprotect the sheet and overwrite one of the existing rows unless you want to reprogram. If the new
sub-group belongs to a main group that is not already listed, a row and column in Table 1 will also need to be changed. Table 4. Matrix of Y values used in calculations on sheet "UNIFAC (VLE).
Do not edit this table unless you want to reprogram. Change values in Tables 1 and 2 unless you want to reprogram.
SubGroup MainGroup R Q Y
1 1 CH3 0.9011 0.848 CH3 CH2 CH ACH AC ACCH3 ACCH2 OH CH3OH H2O ACOH CH3CO CHO CH3COO CH2NH2 ACNH2 COOH CCL2 CCL3 CON(CH2)2
2 1 CH2 0.6744 0.54 CH3 1 1 1 0.8412065228 0.8412065228 0.8054170091 0.8054170091 0.0613900873 0.1391551685 0.0240356039 0.0230370966 0.2598657955 0.1473379982 0.518642768 0.3304057585 0.0739490587 0.1530732596 0.8589276347 0.9319887945 0.3404627187
3 1 CH 0.4469 0.228 CH2 1 1 1 0.8412065228 0.8412065228 0.8054170091 0.8054170091 0.0613900873 0.1391551685 0.0240356039 0.0230370966 0.2598657955 0.1473379982 0.518642768 0.3304057585 0.0739490587 0.1530732596 0.8589276347 0.9319887945 0.3404627187
4 1 C 0.2195 0 CH 1 1 1 0.8412065228 0.8412065228 0.8054170091 0.8054170091 0.0613900873 0.1391551685 0.0240356039 0.0230370966 0.2598657955 0.1473379982 0.518642768 0.3304057585 0.0739490587 0.1530732596 0.8589276347 0.9319887945 0.3404627187
5 2 CH2=CH 1.3454 1.176 ACH 1.0319550195 1.0319550195 1.0319550195 1 1 0.6235090845 0.6235090845 0.1654092739 0.1648487551 0.0775700496 0.0232992364 0.9296980235 0.3744093649 0.9831877369 0.6329272045 0.1598435701 0.2186812031 1.504504267 1.9270189095 1
6 2 CH=CH 1.1167 0.867 AC 1.0319550195 1.0319550195 1.0319550195 1 1 0.6235090845 0.6235090845 0.1654092739 0.1648487551 0.0775700496 0.0232992364 0.9296980235 0.3744093649 0.9831877369 0.6329272045 0.1598435701 0.2186812031 1.504504267 1.9270189095 1
7 2 CH2=C 1.1173 0.988 ACCH3 1.2179388843 1.2179388843 1.2179388843 1.5147528942 1.5147528942 1 1 0.1031050156 0.1815419747 0.0000001009 0.0818299829 1.1587883944 0.190269829 0.0000001029 0.9476199392 0.1527704613 0.0847991283 1.3688692916 1.2548332755 1
8 2 CH=C 0.8886 0.676 ACCH2 1.2179388843 1.2179388843 1.2179388843 1.5147528942 1.5147528942 1 1 0.1031050156 0.1815419747 0.0000001009 0.0818299829 1.1587883944 0.190269829 0.0000001029 0.9476199392 0.1527704613 0.0847991283 1.3688692916 1.2548332755 1
70 2 C=C 0.6605 0.485 OH 0.6424875855 0.6424875855 0.6424875855 0.7761177683 0.7761177683 0.9295665412 0.9295665412 1 1.4737556182 0.3679002541 2.0846727805 0.7885098985 1.7787700714 0.7512768967 0.9758507973 1.1597393633 0.5695491701 0.8313892666 1.3198940685 2.9521723788
9 3 ACH 0.5313 0.4 CH3OH 0.9543720038 0.9543720038 0.9543720038 1.1519252969 1.1519252969 1.1341425413 1.1341425413 0.4942925435 1 1.6686145373 1.3333281804 0.9359781385 0.4203313603 1.0307880457 0.3619135699 0.2502708403 1.7707377072 1.3363488592 1.4833751259 1
10 3 AC 0.3652 0.12 H2O 0.4280101869 0.4280101869 0.4280101869 0.3588553359 0.3588553359 0.3436557126 0.3436557126 1.9118165404 0.4407886095 1 0.3993523009 1.7379858083 1.3883674158 0.8137297653 0.8708418748 0.502611161 1.0406612229 0.3507265709 0.3676921775 0.0940755651
11 4 ACCH3 1.2663 0.968 ACOH 0.4583354768 0.4583354768 0.4583354768 0.9308295391 0.9308295391 0.5011914366 0.5011914366 3.5874381283 2.1173593479 5.48659703 1 2.7381925001 2.1529931093 3.5651823658 1 0.7123681451 0.314537149 1 1 1
12 4 ACCH2 1.0396 0.66 CH3CO 0.9270981324 0.9270981324 0.9270981324 0.6728047785 0.6728047785 0.3553200431 0.3553200431 0.6279340034 0.7352982589 0.2627484825 1.4571743853 1 1.1114661705 1.8303221077 1 0.0000000241 0.1505397745 1.4456786481 2.7265988495 1
13 4 ACCH 0.8121 0.348 CHO 0.2391963073 0.2391963073 0.2391963073 0.9359781385 0.9359781385 0.7409355807 0.7409355807 0.2239395183 2.617767335 0.2566514841 1.5529321121 0.6962316336 1 1.3661614945 1 1 0.2448093825 0.8261380097 3.9284282939 1
14 5 OH 1 1.2 CH3COO 0.7227194972 0.7227194972 0.7227194972 0.784416526 0.784416526 1.6174939818 1.6174939818 0.4994930599 0.4935939364 0.5666565955 1.1094558321 0.3489453326 0.5923892696 1 1 0.2605282111 0.1545088411 0.7348823898 1.8097291431 1
15 6 CH3OH 1.4311 1.432 CH2NH2 1.0900445876 1.0900445876 1.0900445876 1.1352659472 1.1352659472 0.4323910106 0.4323910106 1.9873596921 3.906266397 2.5461962742 1 1 1 1 1 1.7642381267 1 1 1 1
16 7 H2O 0.92 1.4 ACNH2 0.0398799025 0.0398799025 0.0398799025 0.4965347376 0.4965347376 0.1155874384 0.1155874384 1.0504506687 1.3966392205 2.6281546982 2.0461142793 3.5742702588 1 2.3022780107 1.0435500633 1 3.0653536092 1.3688692916 1 1
17 8 ACOH 0.8952 0.68 COOH 0.4098814511 0.4098814511 0.4098814511 0.8383796592 0.8383796592 0.7753278266 0.7753278266 1.5328562659 0.3824373941 1.2058379267 1.0316047887 2.3218984652 1.5970351875 2.064719419 1 0.2473850541 1 1.1347843514 0.8939538258 2.4885200211
18 9 CH3CO 1.6724 1.488 CCL2 0.9080476037 0.9080476037 0.9080476037 0.7095526233 0.7095526233 0.6714738853 0.6714738853 0.2248281156 0.1503270095 0.1347012882 1 0.7910567196 0.5832443071 1.4567622535 1 0.6714738853 0.2150618539 1 1 1
19 9 CH2CO 1.4457 1.18 CCL3 0.9013937703 0.9013937703 0.9013937703 0.5239512456 0.5239512456 0.820594887 0.820594887 0.1225576164 0.1594371539 0.0964467317 1 0.2097745054 0.5031801762 0.6069769031 1 1 0.2402133834 1.2701176412 1 1
20 10 CHO 0.998 0.948 CON(CH2)2 0.9239303593 0.9239303593 0.9239303593 1 1 1 1 0.3273358733 1 4.22345703 1 1 1 1 1 1 1.2198352063 1 1 1
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

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.

Carl Lira: This sheet does not yet have the cabability for specification of other functional groups without editing "aij-UNIFAC (LLE)". That will be provided in the future.
Note: hidden
P= 86.4463839648 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 7.2806621082 develop this sheet.
B 1730.63 1434.2010693622 T. Magnussen, P. Rasmussen, A. Fredenslund,
C 233.426 246.4990457476 Ind. Eng. Chem. Process Des. Dev., 1981, 20, 331-339.
Psat[mmHg] 23.6864135531 99.571488315 1 1 1
yi 0.26079 0.73763 0.00158 0.00000 0.00000 a phase
1 2 3 comp4 comp5 Table for LLE as described in text.
Water MEK c2-COOH EtOH C5H12 Can be used for binary or ternary.
x 0.830 0.100 0.070 0.000 0.000 Xi Q Si(QiYij) Qj/Si(QiYij) Sj{QjYkj/(SiQiYij)} ln G Follow text instructions to create macro
gi 1.147 6.414 1.951 1.705 199.114 Sinj(i)xi 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1 2 3
CH3 1 1 1 2 0.1698474303 CH3 0 0.3333333333 0.3333333333 0.3333333333 0.4 0.1267806836288096 0 0.2948539638 0.3246554364 0.3276661515 0.5114595899 0.0882424423 0.3171389645 0.8964816498 0.5327439111 0.690545048 1 0.4432167049 0.0 0.3289012819320697 0.6094024346236814 0.47450365827854263 0.51145958986731 0.1990954792364601 0.0127755593 0.7103827464 1.3637568489 0.8782368086 1 0.3603857549 1.8110224384 0.3382627128 0.225532035 0.4172475965 0 1.2324074718 Ki,old
CH2 1 1 1 3 0.1698474303 CH2 0 0.3333333333 0.3333333333 0.3333333333 0.6 0.1267806836288096 0 0.1877607789 0.2067381317 0.2086553323 0.4885404101 0.0561921213 0.3171389645 0.8964816498 0.5327439111 0.690545048 1 0.4432167049 0.0 0.20944185406051608 0.3880628711047028 0.3021603484320909 0.48854041013269 0.12678249857038734 0.0127755593 0.7103827464 1.3637568489 0.8782368086 1 0.3603857549 1.1532454207 0.2154031426 0.1436170977 0.2657001204 0 0.7847877769 Ki,new
CH 0 CH 0 0 0 0 0 0.0 0 0 0 0 0 0 0.3171389645 0.8964816498 0.5327439111 0.690545048 1 0.4432167049 0.0 0.0 0.0 0.0 0.0 0.0 0.0127755593 0.7103827464 1.3637568489 0.8782368086 1 0.3603857549 0.4869258443 0.0909479935 0.0606383302 0.1121844953 0 0.3313548391 xai,old
ACH 0 ACH 0 0 0 0 0 0.0 0 0 0 0 0 0 0.2863967113 1.3820817637 1.1447626922 1.2664434133 1.4696747043 0.5753181687 0.0 0.0 0.0 0.0 0.0 0.0 0.0559978644 0.4331025764 0.7143378836 0.5427369365 0.5916124096 0.2590240157 0.877751785 0.0973226147 0.0601859026 0.0884202214 0.0093386015 0.5175232155 xai,new
ACCH2 0 ACCH2 0 0 0 0 0 0.0 0 0 0 0 0 0 0.5049917696 1.3742811426 1.069258021 1.2523086711 1.4741177887 0.7211377251 0.0 0.0 0.0 0.0 0.0 0.0 0.0000000051 0.4180952521 0.8902625087 0.5472200036 0.7045758307 0.2372396692 1.1109206742 0.1742228129 0.0282298643 0.1503421998 -0.0611394513 0.719192411 xbi,old
ACCH3 0 ACCH3 0 0 0 0 0 0.0 0 0 0 0 0 0 0.5049917696 1.3742811426 1.069258021 1.2523086711 1.4741177887 0.7211377251 0.0 0.0 0.0 0.0 0.0 0.0 0.0000000051 0.4180952521 0.8902625087 0.5472200036 0.7045758307 0.2372396692 1.6293503221 0.2555267922 0.041403801 0.220501893 -0.0896711952 1.0548155361 xbi,new
OH 1 1E-20 OH 0 0 0 0.3333333333 0 7.464386327423807E-21 0 0 0 0.4636785162 0 7.35197349510092E-21 1.5076190399 0.3062623054 0.3761842925 0.5254063393 0.1150948171 1.1695173515 0.0 0.0 0.0 0.882514125803693 0.0 6.286331267882184E-21 0.9081362177 0.8494606779 1.1604151883 1.1408394247 0.3326088201 1.0642197563 -0.3824013951 1.6006231909 0.9807131133 0.6032926937 3.3952682084 -0.2649730799
2-Propanol 0 2-Propanol 0 0 0 0 0 0.0 0 0 0 0 0 0 0.7033952415 0.9639692303 0.3327418355 0.2058514235 0.352715708 0.7077184917 0.0 0.0 0.0 0.0 0.0 0.0 0.9804386977 1.0941507014 2.2626130518 3.3828456875 1.5564300475 1.4997667037 1.1602461847 -0.1794887884 -0.5067899425 -2.5062136045 1.5172107706 -0.4812766572
H2O 1 0.8301525697 H2O 1 0 0 0 0 0.6196579491135712 1 0 0 0 0 0.7120469638 1 0.0677038746 0.0593479543 0.4279350609 0.0127755593 0.7306064734 1.0 0.0 0.0 0.0 0.0 0.9745971185056932 1 1.6644914123 3.1039591918 1.5768055179 0.3171389645 1.2594937846 0 2.8393686382 1.00852981 0.3807696256 7.0603153608 0.0761411275 To avoid having the screen jump to follow the
ACOH 0 ACOH 0 0 0 0 0 0.0 0 0 0 0 0 0 0.3149130652 3.4770557705 0.4688823078 0.8935598551 0.0005191555 0.8884873619 0.0 0.0 0.0 0.0 0.0 0.0 7.3791495395 14.3098302437 2.2894065028 2.4181094745 1.7091083919 8.7569775137 -3.5521097969 -9.8980909728 -0.3617620521 -0.8877859118 4.6608550945 -5.1943450075 cursor during macro execution, just hide ALL
CH3CO 1 0.0998474303 CH3CO 0 0.3333333333 0 0 0 0.07452997933684292 0 0.5173852573 0 0 0 0.091025382 1.779299991 0.6162853854 0.767106875 0.4801779069 0.2049256257 1.4613013625 0.0 0.8395221913941302 0.0 0.0 0.0 0.06229062963440748 0.118940771 1.2701537285 0.8068146323 1.0489201262 0.7999201779 0.439112659 0.4536007379 0.3182704124 0.6819719959 1.0188015757 2.6563597278 0.2701612176 of the columns that contain the activity coefficient
CHO 0 CHO 0 0 0 0 0 0.0 0 0 0 0 0 0 3.233516842 0.8704465111 0.3264967789 0.3197061013 0.5884460688 2.4921305506 0.0 0.0 0.0 0.0 0.0 0.0 0.1234523472 0.876287553 1.1942216336 4.2252356557 0.6126130384 0.3752950216 -0.2815775174 0.2488134213 0.8770076571 -1.9764686263 0.869938798 -0.2734344925 calculations before executing the macro.
COOH 1 0.07 COOH 0 0 0.3333333333 0 0 0.05225070429196666 0 0 0.4686064319 0 0 0.0524930908 4.7681836853 0.310271041 0.8015433505 0.9932380908 0.6265354695 3.5395463168 0.0 0.0 0.5846301781909949 0.0 0.0 0.014830457368454055 0.1121604414 1.1807551339 0.5875044884 0.5955137664 0.0028816142 0.212574987 -0.8251300955 1.2112139781 0.7756631615 0.5033958363 1.7927539708 -0.5833260214
CH3COO 0 CH3COO 0 0 0 0 0 0.0 0 0 0 0 0 0 1.0214236443 0.2357619845 0.7155671066 0.2611611976 0.0383329446 0.8489375471 0.0 0.0 0.0 0.0 0.0 0.0 0.2740855645 2.2643336613 2.9235825328 2.7540474756 2.9259542323 1.2718895845 1.2177510652 0.3120748331 -2.745623759 -0.7109510893 2.3077290507 -0.1868312367
CH2O 0 CH2O 0 0 0 0 0 0.0 0 0 0 0 0 0 0.8056823356 0.5608164025 0.705633707 0.2504523455 0.1085337297 0.7513948188 0.0 0.0 0.0 0.0 0.0 0.0 0.4898114797 0.7070327094 0.0104398784 0.5612065174 0.005147934 0.5314356124 0.5664783221 0.679636609 1.0438109185 1.4221584754 2.508126151 0.5884229745
CHCL2 0 CHCL2 0 0 0 0 0 0.0 0 0 0 0 0 0 0.2884210486 2.5135432108 1.2059028303 1.4014286358 2.2660644591 0.7826704187 0.0 0.0 0.0 0.0 0.0 0.0 0.0834661792 0.6226893636 1.0430429271 0.8008115077 0.91066784 0.3913556038 3.6372172289 -0.9167405664 -0.3877771221 -0.232903394 -1.2271517631 1.4376105735
CCL3 0 CCL3 0 0 0 0 0 0.0 0 0 0 0 0 0 0.3021858469 0.9675841913 0.9169161917 1.0930338021 0.9751586305 0.4881135129 0.0 0.0 0.0 0.0 0.0 0.0 0.06991984 0.7677668012 1.0976991609 0.9401879633 0.9312702459 0.3956739031 4.644916401 0.5791663053 -0.0239365439 -0.0636528942 0.205044572 2.8862289206
ACNH2 0 ACNH2 0 0 0 0 0 0.0 0 0 0 0 0 0 1.4452336508 0.040894485 0.0456555958 1.5168045355 0.0485095969 1.0413832617 0.0 0.0 0.0 0.0 0.0 0.0 2.2351160285 0.3458071729 0.6125982844 0.5803628143 0.5545290471 2.3640632451 -1.308363819 3.1423775608 2.8348091444 0.0024735759 2.8327150975 -1.1461643172
Sknk(i)xi 0.8301525697 0.2995422908 0.21 3E-20 5E-20 1.3396948605 SiXiQi 1.4 0.9586666667 0.8706666667 0.8626666667 0.6632 1.2183481889
N groups 1 3 3 3 5
q 1.4000 2.8760 2.6120 2.5880 3.3160
r 0.9200 3.2479 2.8768 2.5755 3.8254
qi 0.7120 0.1759 0.1120 0.0000 0.0000
Fi 0.5923 0.2515 0.1562 0.0000 0.0000
lngC 0.0606 0.4430 0.3795 0.0676 0.4747
lngRo 0.0000 0.8719 1.1448 1.2862 0.0000
lngR 0.0761 2.2874 1.4339 1.7522 4.8192

UNIFAC (LLEb)

Second liquid phase for LLE calculations.
This sheet should be used in conjunction with "UNIFAC (LLEa)".
The liquid phase mole fractions are the only variables that should be changed on this sheet.
All component information is entered on "UNIFAC (LLEa)" and replicated here automatically.
Note: hidden
P= 85.6032342484 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 7.2806621082 0 0 0
B 1730.63 1434.2010693622 0 0 0 b phase
C 233.426 246.4990457476 0 0 0
Psat[mmHg] 23.6864135531 99.571488315 1 1 1
yi 0.26079 0.73763 0.00158 0.00000 0.00000
comp1 comp2 comp3 comp4 comp5
Water MEK c2-COOH EtOH C5H12
x 0.773 0.139 0.088 0.000 0.000 Xi Q Si(QiYij) Qj/Si(QiYij) Sj{QjYkj/(SiQiYij)} ln G
gi 1.235 4.541 1.535 1.396 104.701 Sinj(i)xi 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix 1.0 2.0 3.0 4 5.0 mix
CH3 0 1 1 1 2 0.2270836894 CH3 0 0.3333333333 0.3333333333 0.3333333333 0.4 0.15616062685397097 0 0.2948539638 0.3246554364 0.3276661515 0.5114595899 0.1124858681 0.3171389645 0.8964816498 0.5327439111 0.690545048 1 0.4814020996 0.0 0.3289012819320697 0.6094024346236814 0.47450365827854263 0.51145958986731 0.23366301927337665 0.0127755593 0.7103827464 1.3637568489 0.8782368086 1 0.4251736633 1.8110224384 0.3382627128 0.225532035 0.4172475965 0 1.1073851621
CH2 0 1 1 1 3 0.2270836894 CH2 0 0.3333333333 0.3333333333 0.3333333333 0.6 0.15616062685397097 0 0.1877607789 0.2067381317 0.2086553323 0.4885404101 0.0716301518 0.3171389645 0.8964816498 0.5327439111 0.690545048 1 0.4814020996 0.0 0.20944185406051608 0.3880628711047028 0.3021603484320909 0.48854041013269 0.14879484717880118 0.0127755593 0.7103827464 1.3637568489 0.8782368086 1 0.4251736633 1.1532454207 0.2154031426 0.1436170977 0.2657001204 0 0.7051745136
CH 0 0 0 0 0 0 CH 0 0 0 0 0 0.0 0 0 0 0 0 0 0.3171389645 0.8964816498 0.5327439111 0.690545048 1 0.4814020996 0.0 0.0 0.0 0.0 0.0 0.0 0.0127755593 0.7103827464 1.3637568489 0.8782368086 1 0.4251736633 0.4869258443 0.0909479935 0.0606383302 0.1121844953 0 0.2977403502
ACH 0 0 0 0 0 0 ACH 0 0 0 0 0 0.0 0 0 0 0 0 0 0.2863967113 1.3820817637 1.1447626922 1.2664434133 1.4696747043 0.6576191535 0.0 0.0 0.0 0.0 0.0 0.0 0.0559978644 0.4331025764 0.7143378836 0.5427369365 0.5916124096 0.2964482953 0.877751785 0.0973226147 0.0601859026 0.0884202214 0.0093386015 0.4490724056
ACCH2 0 0 0 0 0 0 ACCH2 0 0 0 0 0 0.0 0 0 0 0 0 0 0.5049917696 1.3742811426 1.069258021 1.2523086711 1.4741177887 0.7838211179 0.0 0.0 0.0 0.0 0.0 0.0 0.0000000051 0.4180952521 0.8902625087 0.5472200036 0.7045758307 0.2798632171 1.1109206742 0.1742228129 0.0282298643 0.1503421998 -0.0611394513 0.6360494141
ACCH3 0 0 0 0 0 0 ACCH3 0 0 0 0 0 0.0 0 0 0 0 0 0 0.5049917696 1.3742811426 1.069258021 1.2523086711 1.4741177887 0.7838211179 0.0 0.0 0.0 0.0 0.0 0.0 0.0000000051 0.4180952521 0.8902625087 0.5472200036 0.7045758307 0.2798632171 1.6293503221 0.2555267922 0.041403801 0.220501893 -0.0896711952 0.9328724741
OH 0 0 0 1 0 1E-20 OH 0 0 0 0.3333333333 0 6.876787462920579E-21 0 0 0 0.4636785162 0 7.00966747610761E-21 1.5076190399 0.3062623054 0.3761842925 0.5254063393 0.1150948171 1.0750211664 0.0 0.0 0.0 0.882514125803693 0.0 6.520492521771211E-21 0.9081362177 0.8494606779 1.1604151883 1.1408394247 0.3326088201 1.1006944232 -0.3824013951 1.6006231909 0.9807131133 0.6032926937 3.3952682084 -0.2076417291
2-Propanol 0 0 0 0 0 0 2-Propanol 0 0 0 0 0 0.0 0 0 0 0 0 0 0.7033952415 0.9639692303 0.3327418355 0.2058514235 0.352715708 0.7144297345 0.0 0.0 0.0 0.0 0.0 0.0 0.9804386977 1.0941507014 2.2626130518 3.3828456875 1.5564300475 1.5909863519 1.1602461847 -0.1794887884 -0.5067899425 -2.5062136045 1.5172107706 -0.7957319194
H2O 1 0 0 0 0 0.7729163106 H2O 1 0 0 0 0 0.531518119438087 1 0 0 0 0 0.6320867378 1 0.0677038746 0.0593479543 0.4279350609 0.0127755593 0.6558728929 1.0 0.0 0.0 0.0 0.0 0.963733590174289 1 1.6644914123 3.1039591918 1.5768055179 0.3171389645 1.3357634321 0 2.8393686382 1.00852981 0.3807696256 7.0603153608 0.1204347725
ACOH 0 0 0 0 0 0 ACOH 0 0 0 0 0 0.0 0 0 0 0 0 0 0.3149130652 3.4770557705 0.4688823078 0.8935598551 0.0005191555 1.0740222699 0.0 0.0 0.0 0.0 0.0 0.0 7.3791495395 14.3098302437 2.2894065028 2.4181094745 1.7091083919 9.1897339331 -3.5521097969 -9.8980909728 -0.3617620521 -0.8877859118 4.6608550945 -5.6175783718
CH3CO 0 1 0 0 0 0.1390000104 CH3CO 0 0.3333333333 0 0 0 0.09558735290520758 0 0.5173852573 0 0 0 0.1208186377 1.779299991 0.6162853854 0.767106875 0.4801779069 0.2049256257 1.3716812258 0.0 0.8395221913941302 0.0 0.0 0.0 0.08808069645174164 0.118940771 1.2701537285 0.8068146323 1.0489201262 0.7999201779 0.5089445814 0.4536007379 0.3182704124 0.6819719959 1.0188015757 2.6563597278 0.2604271694
CHO 0 0 0 0 0 0 CHO 0 0 0 0 0 0.0 0 0 0 0 0 0 3.233516842 0.8704465111 0.3264967789 0.3197061013 0.5884460688 2.2910075212 0.0 0.0 0.0 0.0 0.0 0.0 0.1234523472 0.876287553 1.1942216336 4.2252356557 0.6126130384 0.4302781908 -0.2815775174 0.2488134213 0.8770076571 -1.9764686263 0.869938798 -0.2457878436
COOH 0 0 1 0 0 0.088083679 COOH 0 0 0.3333333333 0 0 0.0605732739487634 0 0 0.4686064319 0 0 0.0629786046 4.7681836853 0.310271041 0.8015433505 0.9932380908 0.6265354695 3.1940832987 0.0 0.0 0.5846301781909949 0.0 0.0 0.01971727055986701 0.1121604414 1.1807551339 0.5875044884 0.5955137664 0.0028816142 0.2526314483 -0.8251300955 1.2112139781 0.7756631615 0.5033958363 1.7927539708 -0.5066522508
CH3COO 0 0 0 0 0 0 CH3COO 0 0 0 0 0 0.0 0 0 0 0 0 0 1.0214236443 0.2357619845 0.7155671066 0.2611611976 0.0383329446 0.7968519584 0.0 0.0 0.0 0.0 0.0 0.0 0.2740855645 2.2643336613 2.9235825328 2.7540474756 2.9259542323 1.4556755238 1.2177510652 0.3120748331 -2.745623759 -0.7109510893 2.3077290507 -0.3950020647
CH2O 0 0 0 0 0 0 CH2O 0 0 0 0 0 0.0 0 0 0 0 0 0 0.8056823356 0.5608164025 0.705633707 0.2504523455 0.1085337297 0.7350557081 0.0 0.0 0.0 0.0 0.0 0.0 0.4898114797 0.7070327094 0.0104398784 0.5612065174 0.005147934 0.5480850073 0.5664783221 0.679636609 1.0438109185 1.4221584754 2.508126151 0.5925847059
CHCL2 0 0 0 0 0 0 CHCL2 0 0 0 0 0 0.0 0 0 0 0 0 0 0.2884210486 2.5135432108 1.2059028303 1.4014286358 2.2660644591 0.9313319946 0.0 0.0 0.0 0.0 0.0 0.0 0.0834661792 0.6226893636 1.0430429271 0.8008115077 0.91066784 0.4471686182 3.6372172289 -0.9167405664 -0.3877771221 -0.232903394 -1.2271517631 1.0507669066
CCL3 0 0 0 0 0 0 CCL3 0 0 0 0 0 0.0 0 0 0 0 0 0 0.3021858469 0.9675841913 0.9169161917 1.0930338021 0.9751586305 0.5401851703 0.0 0.0 0.0 0.0 0.0 0.0 0.06991984 0.7677668012 1.0976991609 0.9401879633 0.9312702459 0.4572008959 4.644916401 0.5791663053 -0.0239365439 -0.0636528942 0.205044572 2.530474989
ACNH2 0 0 0 0 0 0 ACNH2 0 0 0 0 0 0.0 0 0 0 0 0 0 1.4452336508 0.040894485 0.0456555958 1.5168045355 0.0485095969 0.929198519 0.0 0.0 0.0 0.0 0.0 0.0 2.2351160285 0.3458071729 0.6125982844 0.5803628143 0.5545290471 2.3731067758 -1.308363819 3.1423775608 2.8348091444 0.0024735759 2.8327150975 -1.0605339056
Sknk(i)xi 0.7729163106 0.4170000313 0.264251037 3E-20 5E-20 1.4541673789 SiXiQi 1.4 0.9586666667 0.8706666667 0.8626666667 0.6632 1.1772519857
N groups 1 3 3 3 5
q 1.4000 2.8760 2.6120 2.5880 3.3160
r 0.9200 3.2479 2.8768 2.5755 3.8254
qi 0.6321 0.2335 0.1344 0.0000 0.0000
Fi 0.5022 0.3188 0.1790 0.0000 0.0000
lngC 0.0909 0.3122 0.2677 0.0150 0.3208
lngRo 0.0000 0.8719 1.1448 1.2862 0.0000
lngR 0.1204 2.0730 1.3059 1.6049 4.3303

aij-UNIFAC (LLE)

These parameters are used for the spreadsheet UNIFAC (LLE)
To change functional groups, trade for one of the functional groups listed unless you want to reprogram.
If you want to use a different subgroup, you may just change the R and Q parameters, and leave the aijmatrix.
For a new main group, carefully replace all entries for the row and column associated with the new group. You must unprotect
the sheet, and then change only the values in blue. Parameters from T. Magnussen, P. Rasmussen, A. Fredenslund,
T= 25 C Ind. Eng. Chem. Process Des. Dev., 1981, 20, 331-339.
aij (i=column, j=row) NOTE: Blank cells mean value is unavailable
Main 1 0 0 3 4 0 5 7 8 9 10 11 13 14 15 17 18 22
Group R Q CH3 CH2 CH ACH ACCH2 ACCH3 OH 2-Propanol H2O ACOH CH3CO CHO COOH CH3COO CH2O CHCL2 CCL3 ACNH2
1 CH3 0.9011 0.848 0 0 0 -114.8 -115.7 -115.7 644.6 310.7 1300 2255 472.6 158.1 139.4 972.4 662.1 -243.9 7.5 902.2 CH3
CH2 0.6744 0.54 0 0 0 -114.8 -115.7 -115.7 644.6 310.7 1300 2255 472.6 158.1 139.4 972.4 662.1 -243.9 7.5 902.2 CH2
CH 0.4469 0.228 0 0 0 -114.8 -115.7 -115.7 644.6 310.7 1300 2255 472.6 158.1 139.4 972.4 662.1 -243.9 7.5 902.2 CH
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 6 32.14 -231.9 1.64 ACH
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 5688 213.1 -12.14 689.6 ACCH2
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 5688 213.1 -12.14 689.6 ACCH3
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 -104 195.6 262.5 272.2 -61.57 -348.2 OH
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 -57.98 487.1 1970 507.8 1544 2-Propanol
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 -6.32 64.42 370.7 356.8 -109.8 H2O
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 -898.3 -851.6 ACOH
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 258.7 5.202 -301 12.01 1010 CH3CO
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 -245.8 CHO
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 -117.6 -96.62 1670 48.15 942.2 COOH
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 0 -235.7 108.9 -209.7 CH3COO
15 CH2O 0.9183 0.78 1571 1571 1571 52.13 65.69 65.69 137.1 -218.1 212.8 52.38 1402 461.3 0 137.8 -154.3 CH2O
17 CHCL2 2.0606 1.684 27.9 27.9 27.9 669.2 -401.6 740.4 550.6 437.7 -132.9 -197.7 0 CHCL2
18 CCL3 2.6401 2.184 21.23 21.23 21.23 288.5 33.61 33.61 418.4 -465.7 793.2 342.2 370.4 176.5 -20.93 0 -75.5 CCL3
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 -216.3 0 ACNH2
Y
CH3 CH2 CH ACH ACCH2 ACCH3 OH 2-Propanol H2O ACOH CH3CO CHO COOH CH3COO CH2O CHCL2 CCL3 ACNH2
CH3 1 1 1 1.4696747043 1.4741177887 1.4741177887 0.1150948171 0.352715708 0.0127755593 0.0005191555 0.2049256257 0.5884460688 0.6265354695 0.0383329446 0.1085337297 2.2660644591 0.9751586305 0.0485095969
CH2 1 1 1 1.4696747043 1.4741177887 1.4741177887 0.1150948171 0.352715708 0.0127755593 0.0005191555 0.2049256257 0.5884460688 0.6265354695 0.0383329446 0.1085337297 2.2660644591 0.9751586305 0.0485095969
CH 1 1 1 1.4696747043 1.4741177887 1.4741177887 0.1150948171 0.352715708 0.0127755593 0.0005191555 0.2049256257 0.5884460688 0.6265354695 0.0383329446 0.1085337297 2.2660644591 0.9751586305 0.0485095969
ACH 0.5916124096 0.5916124096 0.5916124096 1 0.5711400976 0.5711400976 0.094336022 0.1442404345 0.0559978644 0.0039629242 0.1365206277 0.2966624987 0.212484807 0.9800770396 0.8978088563 1 2.1766704902 0.9945145136
ACCH2 0.7045758307 0.7045758307 0.7045758307 1.6361887635 1 1 0.000001491 0.0477669117 0.0000000051 0.3747915745 0.0462068665 0.0168199093 0.3206686368 0.0000000052 0.4893188768 1 1.0415580942 0.0989708681
ACCH3 0.7045758307 0.7045758307 0.7045758307 1.6361887635 1 1 0.000001491 0.0477669117 0.0000000051 0.3747915745 0.0462068665 0.0168199093 0.3206686368 0.0000000052 0.4893188768 1 1.0415580942 0.0989708681
OH 0.3326088201 0.3326088201 0.3326088201 1.0313725535 0.9957494584 0.9957494584 1 0.035978401 0.9081362177 1.9265102642 0.7985530454 0.008863539 1.4173907895 0.5188992102 0.4146048777 0.4013332002 1.229376084 3.2151323478
2-Propanol 1.5564300475 1.5564300475 1.5564300475 2.3284717278 2.5034227525 2.5034227525 2.4634421445 1 0.9804386977 1.6716903795 0.3052418046 3.113258618 1.2146620293 0.1951978918 0.0013503218 0.182105417 0.0056358834 1
H2O 0.3171389645 0.3171389645 0.3171389645 0.2863967113 0.5049917696 0.5049917696 1.5076190399 0.7033952415 1 0.3149130652 1.779299991 3.233516842 4.7681836853 1.0214236443 0.8056823356 0.2884210486 0.3021858469 1.4452336508
ACOH 1.7091083919 1.7091083919 1.7091083919 4.8896492695 4.8439443194 4.8439443194 1.235908266 6.267125478 7.3791495395 1 15.9492430451 1 1 20.3465825327 1 1 1 17.3966976117
CH3CO 0.7999201779 0.7999201779 0.7999201779 1.3003754455 1.2811539484 1.2811539484 0.4845825163 1.5341438869 0.118940771 6.7199541722 1 1.1334953108 0.0152609425 0.4199229438 0.9827037344 2.744390326 0.960518787 0.0337911414
CHO 0.6126130384 0.6126130384 0.6126130384 1.2873134341 0.4730205392 0.4730205392 4.2485905315 0.4601883563 0.1234523472 1 0.6509554296 1 0.9974876489 2.2805513631 1 1 1 1
COOH 0.0028816142 0.0028816142 0.0028816142 0.7763167177 0.6101523366 0.6101523366 0.6722563447 0.3100917253 0.1121604414 1 1.404613063 0.0294497083 1 1.4835417937 1.382737276 0.0036934014 0.8508700274 0.0424191959
CH3COO 2.9259542323 2.9259542323 2.9259542323 0.6804226793 1.7685903094 1.7685903094 0.5456730085 1.6694491325 0.2740855645 3.0997136722 0.8209029984 0.0258388033 0.0086288737 1 2.2045902714 0.6940214649 2.0204843226 1
CH2O 0.005147934 0.005147934 0.005147934 0.8395872502 0.8022577493 0.8022577493 0.6313874035 2.0782183921 0.4898114797 1 0.8388835479 1 0.0090741003 0.2128414447 1 0.6299067637 1.6778693356 1
CHCL2 0.91066784 0.91066784 0.91066784 1 1 1 0.1059796909 3.8457667587 0.0834661792 1 0.1577535224 1 0.2303735877 1.5616591038 1.9407782436 1 1 1
CCL3 0.9312702459 0.9312702459 0.9312702459 0.3799811087 0.8933931903 0.8933931903 0.2457795025 4.7681836853 0.06991984 1 0.3173517738 1 0.2887114053 0.5532286446 1.0727222366 1 1 1.2881772579
ACNH2 0.5545290471 0.5545290471 0.5545290471 2.0838021829 1.0530443955 1.0530443955 0.1696064215 1 2.2351160285 17.9118111988 0.0563180666 1 0.1017306343 1 1 1 2.065709508 1

revisions

12/12/11 added NRTL and NRTL5 (CTL)
3/30/18 fix bugs in UNIFAC LLE. Fix errors in aij for groups aij (18,10), aij (18,14).
Fix UNIFAC (LLEa) and UNIFAC (LLEb) to extend formulas in rows 51 and 51 through row 41.

LLE

Water(1)+mek(2) at 298K by UNIFAC (cf Arce, JCEDat,40:226)
Summary of calculations for Example in Textbook
x1 DGmix/RT gw gmek gw*xw gmek*xmek Coexistence calculation
0.00 0.0 23.549996117011087 1.0 0.0 1.0 @x1~0.35
0.05 -0.05852626318439114 12.20528656573875 1.0158030640836784 0.6102643282869376 0.9650129108794944
0.10 -0.07317080982898355 7.886255573224337 1.0517384542819028 0.7886255573224337 0.9465646088537125
0.15 -0.07941711871101591 5.75310155735879 1.099763783752048 0.8629652336038185 0.9347992161892408
0.20 -0.08190186153731495 4.520451353427905 1.1571646445255261 0.9040902706855811 0.925731715620421
0.25 -0.08205400424071099 3.7288844688632325 1.2234464244730918 0.9322211172158081 0.9175848183548189
0.30 -0.08044320908797177 3.180118126890346 1.2994255361803948 0.9540354380671038 0.9095978753262763
0.35 -0.07735853426308092 2.77663742590076 1.3870231313131083 0.971823099065266 0.9015650353535204
0.40 -0.0730010690197934 2.465683248230841 1.4893975322002375 0.9862732992923364 0.8936385193201425
0.45 -0.0675617606842803 2.216581376956059 1.6113574057428666 0.9974616196302265 0.8862465731585767
0.50 -0.061259330978385027 2.010494330826522 1.7601430278900387 1.005247165413261 0.8800715139450194
0.55 -0.05436349854910333 1.8353757054611357 1.946817750814518 1.0094566380036247 0.876067987866533
0.60 -0.04721310426548305 1.6833155282745356 2.1887888206504447 1.0099893169647214 0.8755155282601779
0.65 -0.04023261828338195 1.549074088716445 2.5145777726919896 1.0068981576656892 0.8801022204421963
0.70 -0.0339465615986393 1.4292523302892868 2.973398945286214 1.0004766312025006 0.8920196835858644
0.75 -0.028985335936918568 1.3218364112832903 3.6558669601634244 0.9913773084624677 0.9139667400408561
0.80 -0.026060103502693714 1.2260009439027042 4.743053708185497 0.9808007551221634 0.9486107416370991
0.85 -0.025832673179705622 1.1421555012671296 6.636899514772948 0.9708321760770602 0.9955349272159424
0.90 -0.028400945527763444 1.072342529821026 10.362675510003593 0.9651082768389235 1.036267551000359
0.95 -0.030971603907365523 1.0213742013230283 19.08766338563702 0.9703054912568768 0.9543831692818517
1.00 0.0 1.0000000000105798 45.75817929794953 1.0000000000105798 0.0
0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55000000000000004 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1 0 -5.8526263184391143E-2 -7.3170809828983552E-2 -7.9417118711015908E-2 -8.1901861537314949E-2 -8.2054004240710993E-2 -8.044320908797177E-2 -7.7358534263080925E-2 -7.3001069019793405E-2 -6.7561760684280298E-2 -6.1259330978385027E-2 -5.4363498549103328E-2 -4.7213104265483051E-2 -4.0232618283381948E-2 -3.3946561598639298E-2 -2.8985335936918568E-2 -2.6060103502693714E-2 -2.5832673179705622E-2 -2.8400945527763444E-2 -3.0971603907365523E-2 0

xw

Gm/RT

0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55000000000000004 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1 0 0.61026432828693755 0.78862555732243367 0.86296523360381849 0.90409027068558112 0.93222111721580814 0.95403543806710378 0.97182309906526598 0.98627329929233643 0.9974616196302265 1.0052471654132611 1.0094566380036247 1.0099893169647214 1.0068981576656892 1.0004766312025006 0.99137730846246774 0.98080075512216336 0.97083217607706018 0.96510827683892353 0.97030549125687682 1.0000000000105798 0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55000000000000004 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1 1 0.96501291087949437 0.94656460885371252 0.93479921618924078 0.925731715620421 0.91758481835481887 0.90959787532627634 0.90156503535352039 0.89363851932014249 0.88624657315857669 0.88007151394501937 0.87606798786653295 0.87551552826017787 0.88010222044219633 0.89201968358586436 0.9139667400408561 0.94861074163709913 0.99553492721594239 1.0362675510003589 0.95438316928185174 0

xw

xigi