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InstructionsACTCOEFF.XLSThis workbook will calculate
activities, activity coefficients, and excess Gibbs energiesfor
several activity models. MargulesWorksheet using the Margules
equation with two adjustable parameters.Regular A
spreadsheet to calculate VLE for methanol + benzene using van
Laar and Scatchard/Hildbrand theory.NRTLBinary NRTL
model.NRTL5Multicomponent NRTL with up to 5
components.UNIQUACA spreadsheet to use with the binary
UNIQUAC activity coefficient model.UNIQUAC5A spreadsheet
to use UNIQUAC with up to 5 components.ANTOINETable 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.LLELiquid + Liquid equilibria: Water + MEK
example used in the text.Worksheets are protected. Values in
blue may be changed without unlocking the spreadsheet, which
willpermit most common calculations.Copyright 1997-2012,
Carl Lira, Richard ElliottFor use with "Introductory Chemical
Engineering Thermodynamics" by J.R. Elliott, C.T.
Lirawww.egr.msu.edu/~lira/thermtxt.htm
MargulesMargules EquationGE/RT = x1 x2 ( A21 x1 + A12 x2
)Margules ParametersA12_A21_1.8611.6365Table x1
increment0.05x1x2gamma1gamma2activity1activity2G(mix)
/RT0.01.06.430163721139841.00.01.00.00.050.955.2555852854
677661.00517094844374740.26277926427338830.95491240102
156-
0.110650930845872630.10.94.3537650522542811.02061562586
51410.435376505225428150.918554063278627-
0.15961347339144820.150000000000000020.853.65432765806
92971.04645511877098830.54814914871039470.889486850955
34-
0.189725150305990940.20.83.1067215307931441.08310075832
238220.62134430615862880.8664806066579058-
0.20982642353818770.250.752.6742577761844831.1312555532
8368170.66856444404612070.8484416649627613-
0.223921082118808370.30.72.33004364695297551.1919278043
6377350.69901309408589260.8343494630546414-
0.23419780205489360.350.652.0541797605815471.2664565402
161010.71896291620354150.8231967511404656-
0.241944951534632470.399999999999999970.60000000000000
011.83180899418435231.35654903413320380.73272359767374
080.8139294204799224-
0.247923667009256360.449999999999999960.551.6517451159
0163161.46433120811052020.74328530215573420.8053821644
607861-
0.252545001213588470.499999999999999940.51.50549989621
135841.59241224218891220.75274994810567910.79620612109
44561-
0.25595968055994540.54999999999999990.4500000000000000
71.38658671293275981.74396520669811460.762622692113017
80.7847843430141517-
0.25810137621358840.60.41.29001777842058841.92282604058
430380.7740106670523530.7691304162337216-
0.25869966700925640.650.351.21193817424864842.133613721
4696620.78775981326162150.7467648025143817-
0.25726707653463240.70000000000000010.2999999999999999
31.14935739587463552.38187501751633860.804550177112244
90.7145625052549014-
0.253055802054893530.75000000000000010.249999999999999
91.09995099080704822.6742577761844840.8249632431052862
0.6685644440461207-
0.24496795711880830.80000000000000020.1999999999999998
41.06191300152905723.018717281700720.8495304012232460.
6037434563401436-
0.231378423538187740.85000000000000020.149999999999999
81.03384553081604973.42476078335825160.878768701193642
50.5137141175037371-
0.209761775305990720.90000000000000020.099999999999999
761.01467564515553453.903735830915570.9132080806399814
0.390373583091556-
0.175777473391447950.95000000000000030.049999999999999
711.00359256283958994.4691685070393420.953412934697610
70.2234584253519658-
0.120248305845872181.00000000000000020.01.05.1371579575
493551.00000000000000020.00.0
RegularThe bubble temperatures and vapor compositions at each
temperature are computedusing: (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 repeatedfor each composition for
each model.Pure Component DataAntoine CoeffABCVL
(cm3/mol)d
(cal/cm3)1/21MeOH8.080971582.271239.7264014.52benzene6.
879871196.76219.161889.2Mixture data to be used in all
sets:Methanol+benzene data from Perry's 6th p13-12 and 13.59
P =760mm
Hgx100.0260.050.0880.1640.28420941450.3330.5490.6990.782
0.8980.97303263260.9731y100.2670.3710.4570.5260.5590.5950
.6330.6650.760.9071T
(C)80.170.6766.4462.8760.258.6458.0258.158.4759.962.764.7C
alculations based on
dataT(K)353.25343.82339.59336.02333.35331.79331.17331.253
31.62333.05335.85337.85F100.01198819620.0233644860.04201
680670.08186900960.15288717440.1849588980.35621593560.5
1351748460.61984781230.80007127580.94253152010.9424641
6121Scatchard-Hildebrand model with zero binary interaction
coefficient (x's from above) see plot ----
>x100.0260.050.0880.1640.28420941450.3330.5490.6990.7820.
8980.97303263260.9731g14.95691057394.89538924654.806787
83224.62650309134.18890136323.44408023473.15202407942.0
5091663581.50662330971.28484166221.07217160281.0057077
4751.00572128441g211.0005145751.00197882391.0065037507
1.02537352791.09266530851.13890667771.62222891252.73114
716664.331674616511.648045417829.022951045429.01086911
39.8015818995P1sat1360.42448262281106.0716894197952.137
51814793.1757052065624.095505732515.2351749135495.4531
540408476.6008252858481.2578406591471.9049840661438.81
92973129515.2002108296515.0633200992759.9949319424P2sat
759.9964718458635.4176672766558.0114507583476.14491525
49386.4323406843326.8841994241315.8845118432305.345391
3333307.954071663302.7114179758284.0489339346326.86480
98363326.7888943353458.7727401791y1
calc00.18523807610.30110019980.42490450920.56413292160.
6635958060.68426254010.70609242120.66687752920.6238746
4470.55592059370.66337888030.66318930260.9999933315y2
calc0.99999535770.81475694310.69889457140.57508997170.4
3586124170.33639805260.31573935210.29394525670.3331071
5130.37612095480.44405094490.33661595390.33680474430T(
K)353.249444124347.5419961819343.5351662642338.7873661
067332.7723037034328.130921851327.2005644951326.284469
6831326.5135586643326.0515606261324.3530037549328.1293
040946328.1229693994337.6975630883OBJ(Syi-
1)200000000.00000000140.000000000200.00000000080000.000
0000028
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 indicativeLLEDg*xx1of LLE. The points represent
experimental data. g1*x10.00025356980.2842094145An
interaction parameter is necessary to fit the
datag2*x200.9730326326without predicting LLE.Scatchard-
Hildebrand model with binary interaction coefficient kij=-
0.0330966093x100.0260.050.0880.1640.28420941450.3330.549
0.6990.7820.8980.97303263260.9731g12.99688059222.9495603
5082.89994998742.81299267742.62007676052.29504391922.16
323785491.62368174621.31910325691.18425330081.04782499
891.00383559091.00384463571g211.00035040591.0013414851
1.00438660841.01699160431.0613401871.09135472671.386061
77821.9717003232.68889439575.18562190339.6355230139.632
578255312.501637036P1sat1360.42323478011206.10528035221
097.8500058847970.3827238415809.7320400495680.29239003
48650.4601159501593.2754815985588.0778365853588.256218
4325598.2800414004668.7655310475668.6935528418759.9949
501421P2sat759.9958696321684.8683784041631.324948996256
7.2759093478484.7742452945416.5914044091400.6269103482
369.7318991169366.9036590874367.0007811692372.45180856
55410.4348223667410.3963315571458.772749737y1
calc00.12170327390.20945461250.31606815220.45781033740.
58386370840.616531950.6958506880.71347241750.716810389
60.74072331550.85950871310.85939512650.9999933555y2
calc0.99999456530.87802045120.79021482750.6837171920.54
231247120.4164254880.38372340820.30411123070.286514003
90.2830633460.25921343970.14032803780.14044173560T(K)3
53.2494183718349.9044817302347.3400635957344.037001735
3339.3170186441334.9080466171333.7934560134331.5318331
283331.3173479711
Carl Lira: First, set this to 331.3 (close to azeotrope T and
composition), then adjust kij until cell J48 = 0.
331.3247352724331.7368704737334.482311623334.479633988
3337.6975636968OBJ(Syi-
1)200.00000007630.00000010930.00000004610.00000001510.0
0000008360.00000006520.00000000150.00000000020.0000000
1590.0000000040.00000002670.000000026600.0000004705
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) =
58.3P1sat591.2878949655g11.2853298816A121.9847477283
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.P2sat368.6507859883g22.0615716252A211.7424010368x10
0.0260.050.0880.1640.28420941450.3330.5490.6990.7820.8980
.97303263260.9731g17.27721131926.48400245175.8508002077
5.00842397253.76576634512.56261793042.2401650741.416873
65521.16109677781.07974531541.01645225741.00112040761.0
0112313131g211.00151845991.00558976951.01723362881.059
84703851.18411028761.25733512181.8006654532.5031386296
3.07896610484.22383562055.26252251335.26200625665.71103
93898P1sat1360.4232348651035.6253453081885.786664824475
9.2857358348653.4823405831605.4583220759599.3687985022
591.8375498452593.2068242722602.279738076644.909921032
8716.6530879716716.6080215778759.9949501422P2sat759.995
8696731600.2020122383524.0995349406458.400269742402.24
88441541376.3475698787373.0431116383368.949811832369.6
945625956374.6233047996397.6455313057435.9168982413435
.893032879458.772749737y1
calc00.22972359110.34095794750.44032709150.53102807380.
58022038270.58830805430.60574856430.63348763420.669133
4520.7745488030.91856333050.9184772620.9999933555y2
calc0.99999456540.77037427190.65878641320.55956020380.4
6895447080.41971419740.41164449680.39424235030.3665058
1440.33085873120.22541857190.08139966740.0814857110T(K
)353.2494183735345.7697705623341.6401457125337.67384081
08333.9082925468332.0284756469331.7812869091331.472653
4359331.5290101879331.8997098002333.5813976996336.2126
79345336.2110968661337.6975636968OBJ(Syi-
1)200.00000000960.00000006540.00000001270.00000000030.0
0000000430.00000000230.000000000100.00000000010.000000
00110.00000000140.000000001400.0000000985
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)
NRTLParametersIntermediate
CalculationsDg12/R(K)200t120.6708032869Dg21/R(K)200t210.
6708032869a12 = a210.2G120.8744495665T
(K)298.15G210.8744495665x1x2g1g2013.516221341310.050.95
3.10465296591.0031942340.10.92.76038390631.01279736280.1
50.852.47110963871.02893921240.20.82.22706060351.0518847
0980.250.752.02043877051.0820415920.30.71.84498909811.11
997339850.350.651.69567171761.1664183650.40.61.568409808
1.22231516180.450.551.45989471811.28883681940.50.51.3674
3466461.36743466460.550.451.28883681941.45989471810.60.4
1.22231516181.5684098080.650.351.1664183651.69567171760.
70.31.11997339851.84498909810.750.251.0820415922.0204387
7050.80.21.05188470982.22706060350.850.151.02893921242.4
7110963870.90.11.01279736282.76038390630.950.051.0031942
343.10465296591013.5162213413
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
NRTL5NRTL MODELNOTE: 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)298.15NameHAcEtOHEtAcH2OPropAcidx2.00E-
012.00E-012.00E-012.00E-012.00E-
01gamma0.90684328140.92859523071.78279063452.482165507
30.8235660247Intermediate
CalculationsaijHAcEtOHEtAcH2OPropAcidHAc000-1.9763-
3.0776tau0-0.8468291129-
0.78912929730.06927638771.1078549723EtOH00-1.2101-
0.985200.75624886800.62710241490.02850618820.9432557438
EtAc0-0.39810-
3.719801.73007278220.673146687900.59392899552.190870229
8H2O3.32933.75559.4632000.90136741571.4880795743.74231
1185602.7046259668PropAcid2.44520000-0.7980030857-
1.2875093074-1.061845571-
0.43400652360bijHAcEtOHEtAcH2OPropAcidHAc0-252.4821-
235.2789609.88861247.8934Gij11.28923463211.26711009170.9
7943156010.7172315902EtOH225.47560547.7619302.2365281.
23170.797020674310.82850639410.99148460670.7535373276Et
Ac515.8212319.392201286.1383653.2079590.59510237190.817
140681310.88799799040.5182688951H2O-723.8881-676.0314-
1705.6830806.3842320.76306640140.63991247350.4730934993
10.4442411248PropAcid-966.961-383.8709-316.589257-
129.39904501.27048780571.47145659661.37513742461.139058
4011aijHAcEtOHEtAcH2OPropAcidterm10.26125328-
0.2967958518-
0.03401516510.0258327810.7684665942HAc00.30.30.30.3term
20.88513545071.04354887670.98876948190.99959451160.6866
557875EtOH0.300.30.30.3inv
term21.12977058960.9582684841.01135807511.00040565291.4
563337529EtAc0.30.300.20.3sq inv
t21.27638158520.91827848731.02284515611.00081147032.120
9079997H2O0.30.30.200.3part10.2951562722-0.284410111-
0.03440151190.02584326011.119143839PropAcid0.30.30.30.30
x10.20.20.20.20.20.20.20.20.20.20.20.20.20.20.20.20.20.20.20.
20.20.20.20.20.2part2-
0.16648123470.45396594650.77430190681.0459856115-
0.9864404817part30.22646066910.2436381750.16172048610.16
269750410.3268149142lngamma-0.0977856316-
0.07408233950.57817990880.9091313676-0.1941115569
UNIQUACUNIQUAC CalculationNote: 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 equationsare
consistent with the method described in the text if the user sets
q'=q.rqq'll-(r/r)la12a21(1) Methanol1.4321.43111.4311-
0.42750000000000044-1.2141611456176684-32.78529.57(2)
Benzene3.18782.42.41.75120000000000122.7028651536312873
Table x1
increment0.05x1x2T(C)T(K)tau12tau21theta1theta2theta'1theta'
2phi1phi2ln(gam1)ln(gam2)gam1gam2P1satP2satP0.0000001.09
0363.151.09446507772577380.232638871995609430.01.00.01.0
0.01.01.9639961702895130.07.1277539465494141.00.0500000.
9590363.151.09446507772577380.232638871995609430.03042
88013676056940.96957119863239430.0304288013676056940.9
6957119863239430.023096699688065520.97690330031193441.
71107934647018320.0063899434029869585.534932364426786
1.00641040264592020.1000000.990363.151.0944650777257738
0.232638871995609430.062137718128964750.93786228187103
530.062137718128964750.93786228187103530.0475396883361
7730.95246031166382271.48969740134697550.0242587202768
326654.4357530629992061.02455535684922120.1500000.8590
363.151.09446507772577380.232638871995609430.095209266
121574610.90479073387842530.095209266121574610.9047907
3387842530.073450210810311760.92654978918968831.294556
4923670980.052065972693539493.64937708857963371.053445
23884081220.2000000.890363.151.09446507772577380.232638
871995609430.129733208836834060.87026679116316590.1297
33208836834060.87026679116316590.10096452140560660.899
03547859439341.1215910151527010.088694606806925883.069
7343139067971.09274688790230370.2500000.7590363.151.094
46507772577380.232638871995609430.165807371018757750.8
3419262898124210.165807371018757750.83419262898124210.
130236280626443770.86976371937355620.9676300056994361
0.133339456482436562.6316999486705291.1426378083159736
0.3000000.790363.151.09446507772577380.2326388719956094
30.20353856437826230.79646143562173770.203538564378262
30.79646143562173770.161439426393993360.83856057360600
660.83016858757864650.18543291671206592.29370539790959
11.20373944626668770.3500000.6590363.151.09446507772577
380.232638871995609430.243043643871443620.756956356128
55650.243043643871443620.75695635612855650.19477163298
0604430.80522836701939560.70720791621278980.2445948169
2326842.0283201054817911.27710374753181120.4000000.600
000000000000190363.151.09446507772577380.2326388719956
09430.284450716543101830.7155492834568980.284450716543
101830.7155492834568980.23045850298533880.769541497014
66120.59714102665845840.31059880199431571.816916850975
69771.36424178029588170.4500000.5590363.151.09446507772
577380.232638871995609430.32790052927833320.6720994707
2166680.32790052927833320.67209947072166680.2687586802
29721050.73124131977027910.49867024085460720.383350456
93917271.6465303255497331.4671921276408370.5000000.590
363.151.09446507772577380.232638871995609430.373548067
134765460.62645193286523460.373548067134765460.6264519
3286523460.309970128576994630.69002987142300540.410746
826679171840.46287425359710411.50794353715393161.58863
356489938550.5500000.4500000000000000790363.151.094465
07772577380.232638871995609430.4215644005023820.578435
5994976180.4215644005023820.5784355994976180.354437899
113905160.64556210088609490.332526772556054340.5493076
0618271721.39448723267276421.73205333956688420.6000000
.490363.151.09446507772577380.232638871995609430.472138
827488370550.52786117251162950.472138827488370550.5278
6117251162950.40256381423591580.59743618576408420.2633
3860452424540.64290117961031421.30126725934429641.9019
9089987826380.6500000.3590363.151.09446507772577380.232
638871995609430.52548136808240810.474518631917591970.5
2548136808240810.474518631917591970.45481864424171653
0.54518135575828350.202660568589019870.744025274982362
71.22465671073562032.1043892341440930.7000000.29999999
99999999390363.151.09446507772577380.23263887199560943
0.58182567938807170.41817432061192840.5818256793880717
0.41817432061192840.51175755843041960.4882424415695804
70.150105498494097380.85318274309550681.16195682095707
722.3471052095119330.7500000.249999999999999990363.151.
09446507772577380.232638871995609430.6414324772533729
0.35856752274662710.64143247725337290.3585675227466271
0.574039926240680.425960073759320050.10541246257353237
0.97102955324483661.11116883140552282.6406617621959345
0.8000000.1999999999999998490363.151.09446507772577380.
232638871995609430.7045935699867070.29540643001329310.
7045935699867070.29540643001329310.64245496758563470.3
57545032414365360.068444960048728021.0984049820582937
1.07084168425482632.99937814463014350.8500000.14999999
9999999890363.151.09446507772577380.232638871995609430
.77163663582704050.228363364172959580.7716366358270405
0.228363364172959580.71795537257353880.282044627426461
20.0391961272230116061.23637453034604381.0399744309468
4043.44310792593390320.9000000.0999999999999997690363.
151.09446507772577380.232638871995609430.8429309092336
9960.157069090766300460.84293090923369960.157069090766
300460.80170193707311650.198298062926883460.0178022375
07416441.38629033997215421.0179616418505933.9999839154
4139360.9500000.0499999999999997190363.151.09446507772
577380.232638871995609430.91889398429922760.0811060157
00772420.91889398429922760.081106015700772420.89512366
840155610.104876331598443960.0045668971238967681.54987
641177174181.00457734129166084.7108879363185171.000000
0.090363.151.09446507772577380.232638871995609431.00.01.
00.01.00.00.01.72934989726969681.05.636988095628319
UNIQUAC5UNIQUAC5This spreadsheet is constructed to
calculate activity coefficients for up to 5 componentsusing the
UNIQUAC activity coefficient expression. Antoine coeffients
are optional.Enter T, component names, aij's, r, q, and
composition values.12345Antoine
A8.071317.2806621082Antoine
B1730.631434.2010693622Table for LLE as described in
text.Antoine C233.426246.4990457476Can be used for binary or
ternary.Psat (mmHg)23.686413553199.571488315111Follow
text instructions to create
macroy0.22830.77170.00000.00000.0000Scroll right for LLE
iteration table.123Unhide columns G-R for LLE iterations.Pcalc
(mm
Hg)98.4928864843Ki,old0.53096394035.06253426412.6115685
14T (K) =298.15Phase aPhase
bKi,new0.53096394035.06253426412.6115685141234512345xai
,old0.89108725960.09891274040.01NameWaterMEKAceticNam
eWaterMEKAcetic00xai,new0.89108726510.09891273490.01x8.
91E-019.89E-021.00E-021.00E-111.00E-11x4.73E-015.01E-
012.61E-021.00E-111.00E-
11xbi,old0.4731449730.50073914230.0261158847g1.065207740
17.71752720920.08403548774.26924344361.1873164506g2.006
17717941.52443950130.0321781671.01855920220.6973857453
xbi,new0.47313520550.50074910940.0261156851xg0.94919304
610.76336176540.000840354900xg0.94921264740.7633465283
0.000840361300r0.923.24792.20243.191.43To avoid having the
screen jump to follow the q1.42.8762.0722.41.43cursor during
macro execution, just hide
ALLF0.70485107350.27621304610.018935880400F0.20540829
110.76745002090.02714168800of the columns that contain the
activity
coefficientq0.80344557680.18321005710.01334436600q0.30714
569960.66776337570.025090924700calculations before
executing the
macro.Sixiri1.1630829684Sixiqi1.5527152049Sixiri2.11916165
99Sixiqi2.1566408486aij matrix (i = row, j=column), enter 0's
for unused cells1234511-2.0882254.1500Note: to minimize the
possibility of errors, all of the pure component 2345.531-
254.1300and binary parameters are taken from the tables on the
left.3-301.02-4.5537100There is only one place to enter pure
component or binary parameters.400010500001tij matrix (i =
row,
j=column)12345111.00702844150.42638044121120.313827031
912.34516601931132.74457442681.01539041581114111115111
11ln(gcomb)0.03200118510.63061439680.46027016841.677681
09880.3064996718ln(gcomb)0.22907677240.04023750460.0320
7527080.5107759807-
0.0670360575Si(qitij)0.8975664511.00585234560.78557584591
1Si(qitij)0.58557180821.00254491531.722067821211qj/Si(qitij)
0.89513770920.1821440870.016986731600qj/Si(qitij)0.5245226
8930.66606828830.014570230300Sj{qjtkj/(Siqitij)}1.08580479
540.50289920312.65870615711.09426852781.0942685278Sj{qj
tkj/(Siqitij)}1.20148486080.8648472962.13048114581.2051612
0791.2051612079ln(gresid)0.03116865621.4128796063-
2.9367862652-0.2262444667-
0.1348039948ln(gresid)0.46715423790.3813892978-
3.4685423717-0.4923868989-0.2933805272ZOOM 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 numberof 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.mmHgT(oC)=80.37oCTable 1. Antoine
Coefficients (mmHg) log10(Psat)=A-B/(T+C) where T[=]
oCcomp1comp2comp3comp4comp5A
8.878298.071318.11226.87632
Carl Lira: Enter Antoine constants or vapor pressures if you
want bubble P and vapor phase concentrations calculated
automatically.B2010.331730.631592.8641075.78C252.636233.4
26226.184233.205Psat[mmHg]694.0196169646359.8872025002
824.45941979472790.1373883836yi0.589630.410370.000000.00
0000.00000
Carl Lira: Vapor phase mole fractions calculated
automatically.Table 2. Component Structure Information and
Activity Coefficient
Calculation.comp1comp2comp3comp4comp5IPAWaterC2-
COOHEtOHC5H12xi0.5000.5000.0000.0000.000
Carl Lira: Liquid phase mole fractions. Enter a very small
number like 1E-20 or smaller for absent compounds - don't use
zero.XiQSi(QiYij)Qj/Si(QiYij)Sj{QjYkj/(SiQiYij)}ln
GSubGroupgi1.2671.7000.9801.10712.607Sinj(i)xi1.02.03.045.
0mix1.02.03.045.0mix1.02.03.045.0mix1.02.03.045.0mix1.02.0
3.045.0mix1.02.03.045.0mix1
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)".CH32112
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)".1CH30.500.33333333330.33333333330.40.40.54289372
600.32465543640.32766615150.51145958990.37488947830.862
67128760.42801018690.72346665240.834229174110.72816077
90.6293170223308690.00.44874969062177210.3927771428228
9920.511459589867310.5148443710983210.76980760460.0240
3560390.86494250890.700214584910.62032420590.320471030
31.54723763140.38902705290.407915594300.59097900072CH2
1135E-20CH2000.33333333330.33333333330.62.0E-
20000.20673813170.20865533230.48854041011.193633952254
64E-
200.86267128760.42801018690.72346665240.834229174110.72
81607790.00.00.28576041619782660.25011752019382740.4885
40410132691.639245049487579E-
200.76980760460.02403560390.86494250890.700214584910.62
032420590.20407353350.98526924640.24772949120.25975757
1800.37633096743CH10.5CH0.2500000.20.072983354700000.0
503978780.86267128760.42801018690.72346665240.83422917
4110.7281607790.084601580832215880.00.00.00.00.069212568
756142220.76980760460.02403560390.86494250890.70021458
4910.62032420590.08616438080.41600257070.10459689630.10
9675419200.15889529749ACH0ACH000000.00000000.8162044
4040.35885533590.83988183630.81102626570.84120652280.67
467288730.00.00.00.00.00.00.88731905020.07757004960.94431
775560.81788100651.03195501950.70993818590.12630854620.
77890635450.0920705250.15662953280.05638522460.2734356
52410AC0AC000000.00000000.81620444040.35885533590.839
88183630.81102626570.84120652280.67467288730.00.00.00.00
.00.00.88731905020.07757004960.94431775560.81788100651.0
3195501950.70993818590.03789256390.23367190630.0276211
5750.04698885990.01691556740.082030695711ACCH30ACCH
3000000.00000000.85310568980.34365571260.79131702460.86
298247990.80541700910.69545096650.00.00.00.00.00.00.96337
513630.00000010090.96684502470.87927555721.21793888430.
74231860390.18924080492.00193518180.25866080670.259506
6016-
0.00149437160.601008129912ACCH20ACCH2000000.0000000
0.85310568980.34365571260.79131702460.86298247990.80541
700910.69545096650.00.00.00.00.00.00.96337513630.00000010
090.96684502470.87927555721.21793888430.74231860390.129
02782151.36495580580.17635964090.1769363193-
0.00101888970.409778270414OH110.5OH0.25000.3333333333
00.20.3841229193000.463678516200.26525198940.4219316671
1.91181654040.75092860280.49660333890.06139008730.88299
241480.91039130105714320.00.00.93369995706472440.00.300
401209514823241.36907514070.36790025410.95722155261.34
675179680.64248758550.94849770440.5926041166-
0.0191449350.39506777830.42385426263.77762317980.211129
157215CH3OH0CH3OH000000.00000000.65180578940.440788
60950.25315878420.75798072480.13915516850.58650427480.0
0.00.00.00.00.01.13134355961.66861453732.20982618541.0750
8159440.95437200381.94339414870.42482438150.2156238649
0.2347222650.2892865232.889480499-
0.586860559616H2O10.5H2O010000.2010000.30946065430.15
6121897210.57783577350.18347825470.02403560390.4172689
670.01.00.00.00.00.7416335235842482.046065582411.2011162
4592.06022848660.42801018691.56592784471.135473643300.4
8628906710.88960288916.0202924140.431334981817ACOH0A
COH000000.00000000.81495861410.39935230090.4956584041
0.97897327150.02303709660.68634481250.00.00.00.00.00.03.5
9318668845.486597030.60466642743.64425225820.458335476
85.4144090567-1.624226744-2.42670630180.7460972673-
1.78364089732.9323735142-
2.745863066418CH3CO0CH3CO000000.00000000.4629301116
1.73798580831.22614756720.50498670880.25986579550.85750
968180.00.00.00.00.00.01.2335382580.26274848250.809236589
61.18232839340.92709813240.92497331520.79852169660.2745
726885-
0.01951331150.74533142652.11369182820.340379247320CHO
0CHO000000.00000000.77400844891.38836741580.826675425
30.90379800120.14733799820.96412837670.00.00.00.00.00.00.
3746392830.25665148410.38429206520.3628703480.23919630
730.39731730990.83569347990.3936285410.76413641260.6998
8853522.53668657140.605974409821CH3COO0CH3COO00000
0.00000000.60800286860.81372976531.24314423080.62651021
560.5186427680.67166724870.00.00.00.00.00.00.97069703060.
56665659550.66250042380.93100915620.72271949720.992409
18490.91044630421.10500477560.20711071170.92721204181.6
1364172710.700847496429CH2NH20CH2NH2000000.00000000
.57833599110.87084187480.64418192680.62968475640.330405
75850.66885505320.00.00.00.00.00.02.58747808522.546196274
21.65274012752.55638150711.09004458763.121997876-
1.2852889675-1.7401661441-0.2632260128-
1.35199308191.2574930771-
2.125685125236ACNH20ACNH2000000.00000000.4910260002
8536640.50261116099022920.155222281646238580.577406696
06905030.07394905870295270.494611151697127550.00.00.00.
00.00.00.98479215526418632.62815469815408952.6412535203
013711.00644432074637420.0398799024926914452.287976414
5439240.5927962916-
0.76721646040.18086117260.44289550082.9086311157-
0.476538318442COOH11E-20COOH000.3333333333004.0E-
21000.4686064319005.41114058355438E-
210.31305120219117671.0406612228554510.549948577459257
0.346184191847027640.153073259599120350.53821787525262
310.00.00.85209136101039020.00.01.0053810607859411E-
201.68812100326140541.20583792672663411.15315342942084
521.69473842702435620.409881451072256041.5941558127759
4050.5792794363-
0.30072973640.54440713520.44804014753.01955561310.03101
1282949CCL20CCL2000000.00000000.84834951635573130.35
072657090780070.98819586639377920.84615868504612670.85
892763469389640.69435479406857310.00.00.00.00.00.00.8529
5363752650440.134701288151658550.85022249022454880.793
70096007855650.90804760370423520.69778913348710050.451
06492352.77009215910.2340719010.54060704380.3533453047
0.96579150751CCL30CCL3000000.00000001.08099210076927
470.367692177525106970.91416536354225561.1118521363805
1180.93198879449710680.86025383981838250.00.00.00.00.00.
00.75509716928280380.09644673168215830.866766583274185
50.69393328541512220.90139377030484440.634809872758102
10.36477954114.15847235430.48698224350.43688626470.3691
8492621.126327889199CON(CH2)20CON(CH2)2000000.00000
001.34368025779430990.094075565067349671.3470561866073
9871.55145637871864750.34046271870441060.9569767719813
6890.00.00.00.00.00.00.95761480316163854.223457030037754
1.7180472280551930.89962338789110330.92393035933674033
.7702173494724724-0.4584851297-1.5579577705-
1.8409355327-0.6139372682.0901769533-
4.9399490362Sknk(i)xi20.53E-203E-205E-
202.5SiXiQi0.7811.40.87066666670.86266666670.66320.9048N
groups41335
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)".q3.12401.40002.61202.58803.3160r3.24910.92002.8768
2.57553.8254qi0.69050.30950.00000.00000.0000Fi0.77930.220
70.00000.00000.0000lngC0.00420.09940.16250.01520.2233lng
Ro1.31970.00001.18121.09150.0000lngR1.55200.43130.99831.
17842.3110
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 unprotectthe sheet, and then change only the values in
blue. See Table 2 on this sheet for subgroup
parameters.T=80.37C(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.SubMain11133445678910111417202223461.
02.03.04.05.06.07.08.09.010.011.014.017.020.022.023.046.0Gro
upGroupRQCH3CH2CHACHACACCH3ACCH2OHCH3OHH2O
ACOHCH3COCHOCH3COOCH2NH2ACNH2COOHCCL2CCL3
CON(CH2)21.0086.0261.1376.5986.5697.213181333476.467723
2.1391.5920.7663.553.7624.9380.911.0CH30.90110.84800061.1
361.1376.576.5986.5697.213181333476.4677232.1391.5920.766
3.553.7624.9380.9CH32.0-
35.36038.8174.15524.1787.6270.6526.1182.6448.837.85240.97
49.3318.958.55-
13.99200.221.0CH20.67440.5400061.1361.1376.576.5986.5697.
213181333476.4677232.1391.5920.7663.553.7624.9380.9CH23.
0-
11.123.4460167636.1637.3903.8132925.77347.35.994161.7648.
2537.4-144.4-
231.931.0CH0.44690.22800061.1361.1376.576.5986.5697.2131
81333476.4677232.1391.5920.7663.553.7624.9380.9CH4.0-
69.7-113.6-146.80803.2603.25695884.9-
52.1586.6568819.02664.2872.3-111-80.2593.0ACH0.53130.4-
11.12-11.12-
11.1200167167636.1637.3903.8132925.77347.35.994161.7648.2
537.4-144.4-231.90ACH5.0156.445789.625.820-137.1353.5-
259.784-203.6101.18.642-52.3919965.28-98.12-
382.7103.0AC0.36520.12-11.12-11.12-
11.1200167167636.1637.3903.8132925.77347.35.994161.7648.2
537.4-144.4-231.90AC6.016.51-12.52-50-44.5249.10-181-
101.723.39306.4-10.72359.3489.7-202-102.5-
139.4114.0ACCH31.26630.968-69.7-69.7-69.7-146.8-
146.800803.2603.25695884.9-52.1586.6568819.02664.2872.3-
111-80.250ACCH37.0300496.1362.3377.6-229.1289.60324.5-
195.4-11672.8748.89243.2-
14.09370.4353.7835.6124.0ACCH21.03960.66-69.7-69.7-69.7-
146.8-146.800803.2603.25695884.9-
52.1586.6568819.02664.2872.3-111-
80.250ACCH28.0275.8217.525.34244.2-451.6-265.2-601.80-
356.1-271.1-
449.4119.9408.9145.0OH11.2156.4156.4156.489.689.625.8225.
820-137.1353.5-259.784-203.6101.18.642-52.3919965.28-
98.12-382.7OH9.026.7642.92140.1365.8164.5108.7472.5-
133.10-37.36-213.76201669.4-130.3-
354.6156.0CH3OH1.43111.43216.5116.5116.51-50-50-44.5-
44.5249.10-181-101.723.39306.4-10.72359.3489.7-202-102.5-
139.40CH3OH10.0505.756.323.39106529-340.2480.8-
155.61280-110.3497.567.52-
483.7167.0H2O0.921.4300300300362.3362.3377.6377.6-
229.1289.60324.5-195.4-11672.8748.89243.2-
14.09370.4353.7835.6H2O11.0114.8132.185.84-
170245.4249.6200.8-36.72372.2185.10475.5660.2108.9-
209.7178.0ACOH0.89520.68275.8275.8275.825.3425.34244.224
4.2-451.6-265.2-601.80-356.1-271.1-
449.40119.9408.9000ACOH14.0-30.481.163-44.85296.4-242.8-
481.7-330.40-
200.7189.0CH3CO1.67241.48826.7626.7626.76140.1140.1365.8
365.8164.5108.7472.5-133.10-37.36-213.706201669.4-130.3-
354.60CH3CO17.011392000247.5762.8-17.4-118.1-341.6-
253.1-450.3-294.8-15.070-396-
1112010.0CHO0.9980.948505.7505.7505.723.3923.3910610652
9-340.2480.8-155.61280-110.300497.567.52-
483.70CHO20.0315.3126462.3289.96-151339.8-66.17-11-297.8-
165.5-256.3493.80-44.739.63-
322.32111.0CH3COO1.90311.728114.8114.8114.885.8485.84-
170-170245.4249.6200.8-36.72372.2185.100475.5660.2108.9-
209.70CH3COO22.034.1-
23.5121.3140.8527.6669.9708.782.86190.6-
133140.8543.3002914.0CH2NH21.36921.236-30.48-30.48-
30.48-44.85-44.85296.4296.4-242.8-481.7-330.400000-
200.70000CH2NH223.036.751.06228.569.9742.1649.1826.8552.
1242.8176.5504.2-
84.5303617.0ACNH21.060.816113911391139247.5247.5762.87
62.8-17.4-118.1-341.6-253.1-450.30-294.8-15.070-396-
11100ACNH246.027.979.755394.8-509.3-
70.2504220.0COOH1.30131.224315.3315.3315.362.3262.3289.9
689.96-151339.8-66.17-11-297.8-165.5-256.30493.80-
44.739.63-
322.3COOH4922.0CCL21.80161.44834.134.134.1121.3121.314
0.8140.8527.6669.9708.7082.86190.6-
1330140.8543.3000CCL25123.0CCL32.64012.18436.736.736.72
28.5228.569.969.9742.1649.1826.80552.1242.8176.500504.2-
84.5300CCL3Table 2. Sub-group Surface and Volume
Parameters.
9946.0CON(CH2)22.40541.81227.9727.9727.970000394.80-
509.3000000-70.25000CON(CH2)2All 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 newsub-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.SubGroupMainGroupRQY
11CH30.90110.848CH3CH2CHACHACACCH3ACCH2OHCH3
OHH2OACOHCH3COCHOCH3COOCH2NH2ACNH2COOHCC
L2CCL3CON(CH2)221CH20.67440.54CH31110.84120652280.8
4120652280.80541700910.80541700910.06139008730.1391551
6850.02403560390.02303709660.25986579550.14733799820.51
86427680.33040575850.07394905870.15307325960.858927634
70.93198879450.340462718731CH0.44690.228CH21110.84120
652280.84120652280.80541700910.80541700910.06139008730.
13915516850.02403560390.02303709660.25986579550.147337
99820.5186427680.33040575850.07394905870.15307325960.85
892763470.93198879450.340462718741C0.21950CH1110.8412
0652280.84120652280.80541700910.80541700910.0613900873
0.13915516850.02403560390.02303709660.25986579550.14733
799820.5186427680.33040575850.07394905870.15307325960.8
5892763470.93198879450.340462718752CH2=CH1.34541.176
ACH1.03195501951.03195501951.0319550195110.6235090845
0.62350908450.16540927390.16484875510.07757004960.02329
923640.92969802350.37440936490.98318773690.63292720450.
15984357010.21868120311.5045042671.9270189095162CH=C
H1.11670.867AC1.03195501951.03195501951.0319550195110.
62350908450.62350908450.16540927390.16484875510.077570
04960.02329923640.92969802350.37440936490.98318773690.6
3292720450.15984357010.21868120311.5045042671.92701890
95172CH2=C1.11730.988ACCH31.21793888431.21793888431.
21793888431.51475289421.5147528942110.10310501560.1815
4197470.00000010090.08182998291.15878839440.1902698290.
00000010290.94761993920.15277046130.08479912831.368869
29161.2548332755182CH=C0.88860.676ACCH21.21793888431
.21793888431.21793888431.51475289421.5147528942110.1031
0501560.18154197470.00000010090.08182998291.1587883944
0.1902698290.00000010290.94761993920.15277046130.084799
12831.36886929161.25483327551702C=C0.66050.485OH0.642
48758550.64248758550.64248758550.77611776830.776117768
30.92956654120.929566541211.47375561820.36790025412.084
67278050.78850989851.77877007140.75127689670.975850797
31.15973936330.56954917010.83138926661.31989406852.9521
72378893ACH0.53130.4CH3OH0.95437200380.95437200380.9
5437200381.15192529691.15192529691.13414254131.1341425
4130.494292543511.66861453731.33332818040.93597813850.4
2033136031.03078804570.36191356990.25027084031.7707377
0721.33634885921.48337512591103AC0.36520.12H2O0.42801
018690.42801018690.42801018690.35885533590.35885533590.
34365571260.34365571261.91181654040.440788609510.39935
230091.73798580831.38836741580.81372976530.87084187480.
5026111611.04066122290.35072657090.36769217750.0940755
651114ACCH31.26630.968ACOH0.45833547680.45833547680.
45833547680.93082953910.93082953910.50119143660.501191
43663.58743812832.11735934795.4865970312.73819250012.15
299310933.565182365810.71236814510.314537149111124ACC
H21.03960.66CH3CO0.92709813240.92709813240.9270981324
0.67280477850.67280477850.35532004310.35532004310.62793
400340.73529825890.26274848251.457174385311.1114661705
1.830322107710.00000002410.15053977451.44567864812.7265
9884951134ACCH0.81210.348CHO0.23919630730.2391963073
0.23919630730.93597813850.93597813850.74093558070.74093
558070.22393951832.6177673350.25665148411.55293211210.6
96231633611.3661614945110.24480938250.82613800973.9284
2829391145OH11.2CH3COO0.72271949720.72271949720.7227
1949720.7844165260.7844165261.61749398181.61749398180.4
9949305990.49359393640.56665659551.10945583210.3489453
3260.5923892696110.26052821110.15450884110.73488238981.
80972914311156CH3OH1.43111.432CH2NH21.09004458761.0
9004458761.09004458761.13526594721.13526594720.4323910
1060.43239101061.98735969213.9062663972.54619627421111
11.76423812671111167H2O0.921.4ACNH20.03987990250.0398
7990250.03987990250.49653473760.49653473760.1155874384
0.11558743841.05045066871.39663922052.62815469822.04611
427933.574270258812.30227801071.043550063313.065353609
21.368869291611178ACOH0.89520.68COOH0.40988145110.40
988145110.40988145110.83837965920.83837965920.77532782
660.77532782661.53285626590.38243739411.20583792671.031
60478872.32189846521.59703518752.06471941910.247385054
111.13478435140.89395382582.4885200211189CH3CO1.67241
.488CCL20.90804760370.90804760370.90804760370.70955262
330.70955262330.67147388530.67147388530.22482811560.150
32700950.134701288210.79105671960.58324430711.45676225
3510.67147388530.2150618539111199CH2CO1.44571.18CCL3
0.90139377030.90139377030.90139377030.52395124560.52395
124560.8205948870.8205948870.12255761640.15943715390.09
6446731710.20977450540.50318017620.6069769031110.24021
338341.2701176412112010CHO0.9980.948CON(CH2)20.92393
035930.92393035930.923930359311110.327335873314.223457
031111111.21983520631112111CH3COO1.90311.7282211CH2
COO1.67641.422914CH2NH21.36921.2363617ACNH21.060.81
64220COOH1.30131.2244922CCL21.80161.4485123CCL32.640
12.1849946CON(CH2)22.40541.812
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 numberof occurences of each
functional group in each component. If you have less than
5components, type a samll number like 1E-20 for the mole
fractions of the absent components. If you wantthe 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=86.4463839648mmHgcolumns with -><-
T(oC)=25oCintermediate calcsAntoine Coefficients (mmHg)
log10(Psat)=A-B/(T+C) where T[=]
oCcomp1comp2comp3comp4comp5Note: MeOH is not a unique
group in the citation used to A 8.071317.2806621082develop
this sheet.B1730.631434.2010693622T. Magnussen, P.
Rasmussen, A. Fredenslund, C233.426246.4990457476Ind. Eng.
Chem. Process Des. Dev., 1981, 20, 331-
339.Psat[mmHg]23.686413553199.571488315111yi0.260790.73
7630.001580.000000.00000a phase123comp4comp5Table for
LLE as described in text.WaterMEKc2-COOHEtOHC5H12Can
be used for binary or
ternary.x0.8300.1000.0700.0000.000XiQSi(QiYij)Qj/Si(QiYij)S
j{QjYkj/(SiQiYij)}ln GFollow text instructions to create
macrogi1.1476.4141.9511.705199.114Sinj(i)xi1.02.03.045.0mix
1.02.03.045.0mix1.02.03.045.0mix1.02.03.045.0mix1.02.03.045
.0mix1.02.03.045.0mix123CH311120.1698474303CH300.33333
333330.33333333330.33333333330.40.126780683628809600.29
485396380.32465543640.32766615150.51145958990.08824244
230.31713896450.89648164980.53274391110.69054504810.443
21670490.00.32890128193206970.60940243462368140.474503
658278542630.511459589867310.19909547923646010.0127755
5930.71038274641.36375684890.878236808610.36038575491.8
1102243840.33826271280.2255320350.417247596501.2324074
718Ki,oldCH211130.1698474303CH200.33333333330.3333333
3330.33333333330.60.126780683628809600.18776077890.2067
3813170.20865533230.48854041010.05619212130.3171389645
0.89648164980.53274391110.69054504810.44321670490.00.20
9441854060516080.38806287110470280.30216034843209090.4
88540410132690.126782498570387340.01277555930.71038274
641.36375684890.878236808610.36038575491.15324542070.21
540314260.14361709770.265700120400.7847877769Ki,newCH
0CH000000.00000000.31713896450.89648164980.53274391110
.69054504810.44321670490.00.00.00.00.00.00.01277555930.71
038274641.36375684890.878236808610.36038575490.4869258
4430.09094799350.06063833020.112184495300.3313548391xai
,oldACH0ACH000000.00000000.28639671131.38208176371.14
476269221.26644341331.46967470430.57531816870.00.00.00.0
0.00.00.05599786440.43310257640.71433788360.54273693650.
59161240960.25902401570.8777517850.09732261470.0601859
0260.08842022140.00933860150.5175232155xai,newACCH20A
CCH2000000.00000000.50499176961.37428114261.069258021
1.25230867111.47411778870.72113772510.00.00.00.00.00.00.0
0000000510.41809525210.89026250870.54722000360.7045758
3070.23723966921.11092067420.17422281290.02822986430.15
03421998-
0.06113945130.719192411xbi,oldACCH30ACCH3000000.0000
0000.50499176961.37428114261.0692580211.25230867111.474
11778870.72113772510.00.00.00.00.00.00.00000000510.418095
25210.89026250870.54722000360.70457583070.23723966921.6
2935032210.25552679220.0414038010.220501893-
0.08967119521.0548155361xbi,newOH11E-
20OH0000.333333333307.464386327423807E-
210000.463678516207.35197349510092E-
211.50761903990.30626230540.37618429250.52540633930.115
09481711.16951735150.00.00.00.8825141258036930.06.286331
267882184E-
210.90813621770.84946067791.16041518831.14083942470.332
60882011.0642197563-
0.38240139511.60062319090.98071311330.60329269373.39526
82084-0.26497307992-Propanol02-
Propanol000000.00000000.70339524150.96396923030.3327418
3550.20585142350.3527157080.70771849170.00.00.00.00.00.00
.98043869771.09415070142.26261305183.38284568751.556430
04751.49976670371.1602461847-0.1794887884-0.5067899425-
2.50621360451.5172107706-
0.4812766572H2O10.8301525697H2O100000.61965794911357
12100000.712046963810.06770387460.05934795430.42793506
090.01277555930.73060647341.00.00.00.00.00.9745971185056
93211.66449141233.10395919181.57680551790.31713896451.2
59493784602.83936863821.008529810.38076962567.06031536
080.0761411275To avoid having the screen jump to follow the
ACOH0ACOH000000.00000000.31491306523.47705577050.46
888230780.89355985510.00051915550.88848736190.00.00.00.0
0.00.07.379149539514.30983024372.28940650282.4181094745
1.70910839198.7569775137-3.5521097969-9.8980909728-
0.3617620521-0.88778591184.6608550945-5.1943450075cursor
during macro execution, just hide
ALLCH3CO10.0998474303CH3CO00.33333333330000.074529
9793368429200.51738525730000.0910253821.7792999910.616
28538540.7671068750.48017790690.20492562571.4613013625
0.00.83952219139413020.00.00.00.062290629634407480.11894
07711.27015372850.80681463231.04892012620.79992017790.4
391126590.45360073790.31827041240.68197199591.01880157
572.65635972780.2701612176of the columns that contain the
activity
coefficientCHO0CHO000000.00000003.2335168420.870446511
10.32649677890.31970610130.58844606882.49213055060.00.0
0.00.00.00.00.12345234720.8762875531.19422163364.2252356
5570.61261303840.3752950216-
0.28157751740.24881342130.8770076571-
1.97646862630.869938798-0.2734344925calculations before
executing the
macro.COOH10.07COOH000.3333333333000.05225070429196
666000.4686064319000.05249309084.76818368530.310271041
0.80154335050.99323809080.62653546953.53954631680.00.00.
58463017819099490.00.00.0148304573684540550.1121604414
1.18075513390.58750448840.59551376640.00288161420.21257
4987-
0.82513009551.21121397810.77566316150.50339583631.79275
39708-
0.5833260214CH3COO0CH3COO000000.00000001.021423644
30.23576198450.71556710660.26116119760.03833294460.8489
3754710.00.00.00.00.00.00.27408556452.26433366132.9235825
3282.75404747562.92595423231.27188958451.21775106520.31
20748331-2.745623759-0.71095108932.3077290507-
0.1868312367CH2O0CH2O000000.00000000.80568233560.560
81640250.7056337070.25045234550.10853372970.7513948188
0.00.00.00.00.00.00.48981147970.70703270940.01043987840.5
6120651740.0051479340.53143561240.56647832210.67963660
91.04381091851.42215847542.5081261510.5884229745CHCL2
0CHCL2000000.00000000.28842104862.51354321081.2059028
3031.40142863582.26606445910.78267041870.00.00.00.00.00.0
0.08346617920.62268936361.04304292710.80081150770.91066
7840.39135560383.6372172289-0.9167405664-0.3877771221-
0.232903394-
1.22715176311.4376105735CCL30CCL3000000.00000000.3021
8584690.96758419130.91691619171.09303380210.9751586305
0.48811351290.00.00.00.00.00.00.069919840.76776680121.097
69916090.94018796330.93127024590.39567390314.644916401
0.5791663053-0.0239365439-
0.06365289420.2050445722.8862289206ACNH20ACNH200000
0.00000001.44523365080.0408944850.04565559581.516804535
50.04850959691.04138326170.00.00.00.00.00.02.23511602850.
34580717290.61259828440.58036281430.55452904712.364063
2451-
1.3083638193.14237756082.83480914440.00247357592.832715
0975-
1.1461643172Sknk(i)xi0.83015256970.29954229080.213E-
205E-
201.3396948605SiXiQi1.40.95866666670.87066666670.862666
66670.66321.2183481889N
groups13335q1.40002.87602.61202.58803.3160r0.92003.24792.
87682.57553.8254qi0.71200.17590.11200.00000.0000Fi0.59230
.25150.15620.00000.0000lngC0.06060.44300.37950.06760.4747
lngRo0.00000.87191.14481.28620.0000lngR0.07612.28741.433
91.75224.8192
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=85.6032342484mmHgcolumns
with -><-T(oC)=25oCintermediate calcsAntoine Coefficients
(mmHg) log10(Psat)=A-B/(T+C) where T[=]
oCcomp1comp2comp3comp4comp5A
8.071317.2806621082000B1730.631434.2010693622000b
phaseC233.426246.4990457476000Psat[mmHg]23.68641355319
9.571488315111yi0.260790.737630.001580.000000.00000comp
1comp2comp3comp4comp5WaterMEKc2-
COOHEtOHC5H12x0.7730.1390.0880.0000.000XiQSi(QiYij)Qj
/Si(QiYij)Sj{QjYkj/(SiQiYij)}ln
Ggi1.2354.5411.5351.396104.701Sinj(i)xi1.02.03.045.0mix1.02
.03.045.0mix1.02.03.045.0mix1.02.03.045.0mix1.02.03.045.0mi
x1.02.03.045.0mixCH3011120.2270836894CH300.33333333330
.33333333330.33333333330.40.1561606268539709700.2948539
6380.32465543640.32766615150.51145958990.11248586810.31
713896450.89648164980.53274391110.69054504810.48140209
960.00.32890128193206970.60940243462368140.47450365827
8542630.511459589867310.233663019273376650.01277555930
.71038274641.36375684890.878236808610.42517366331.81102
243840.33826271280.2255320350.417247596501.1073851621C
H2011130.2270836894CH200.33333333330.33333333330.3333
3333330.60.1561606268539709700.18776077890.20673813170.
20865533230.48854041010.07163015180.31713896450.896481
64980.53274391110.69054504810.48140209960.00.2094418540
60516080.38806287110470280.30216034843209090.488540410
132690.148794847178801180.01277555930.71038274641.3637
5684890.878236808610.42517366331.15324542070.215403142
60.14361709770.265700120400.7051745136CH000000CH00000
0.00000000.31713896450.89648164980.53274391110.69054504
810.48140209960.00.00.00.00.00.00.01277555930.71038274641
.36375684890.878236808610.42517366330.48692584430.09094
799350.06063833020.112184495300.2977403502ACH000000A
CH000000.00000000.28639671131.38208176371.14476269221.
26644341331.46967470430.65761915350.00.00.00.00.00.00.055
99786440.43310257640.71433788360.54273693650.591612409
60.29644829530.8777517850.09732261470.06018590260.08842
022140.00933860150.4490724056ACCH2000000ACCH2000000
.00000000.50499176961.37428114261.0692580211.2523086711
1.47411778870.78382111790.00.00.00.00.00.00.00000000510.4
1809525210.89026250870.54722000360.70457583070.2798632
1711.11092067420.17422281290.02822986430.1503421998-
0.06113945130.6360494141ACCH3000000ACCH3000000.0000
0000.50499176961.37428114261.0692580211.25230867111.474
11778870.78382111790.00.00.00.00.00.00.00000000510.418095
25210.89026250870.54722000360.70457583070.27986321711.6
2935032210.25552679220.0414038010.220501893-
0.08967119520.9328724741OH000101E-
20OH0000.333333333306.876787462920579E-
210000.463678516207.00966747610761E-
211.50761903990.30626230540.37618429250.52540633930.115
09481711.07502116640.00.00.00.8825141258036930.06.520492
521771211E-
210.90813621770.84946067791.16041518831.14083942470.332
60882011.1006944232-
0.38240139511.60062319090.98071311330.60329269373.39526
82084-0.20764172912-Propanol0000002-
Propanol000000.00000000.70339524150.96396923030.3327418
3550.20585142350.3527157080.71442973450.00.00.00.00.00.00
.98043869771.09415070142.26261305183.38284568751.556430
04751.59098635191.1602461847-0.1794887884-0.5067899425-
2.50621360451.5172107706-
0.7957319194H2O100000.7729163106H2O100000.5315181194
38087100000.632086737810.06770387460.05934795430.42793
506090.01277555930.65587289291.00.00.00.00.00.9637335901
7428911.66449141233.10395919181.57680551790.3171389645
1.335763432102.83936863821.008529810.38076962567.060315
36080.1204347725ACOH000000ACOH000000.00000000.31491
306523.47705577050.46888230780.89355985510.00051915551.
07402226990.00.00.00.00.00.07.379149539514.30983024372.28
940650282.41810947451.70910839199.1897339331-
3.5521097969-9.8980909728-0.3617620521-
0.88778591184.6608550945-
5.6175783718CH3CO010000.1390000104CH3CO00.333333333
30000.0955873529052075800.51738525730000.12081863771.7
792999910.61628538540.7671068750.48017790690.204925625
71.37168122580.00.83952219139413020.00.00.00.08808069645
1741640.1189407711.27015372850.80681463231.04892012620.
79992017790.50894458140.45360073790.31827041240.681971
99591.01880157572.65635972780.2604271694CHO000000CHO
000000.00000003.2335168420.87044651110.32649677890.3197
0610130.58844606882.29100752120.00.00.00.00.00.00.1234523
4720.8762875531.19422163364.22523565570.61261303840.430
2781908-0.28157751740.24881342130.8770076571-
1.97646862630.869938798-
0.2457878436COOH001000.088083679COOH000.33333333330
00.0605732739487634000.4686064319000.06297860464.76818
368530.3102710410.80154335050.99323809080.62653546953.1
9408329870.00.00.58463017819099490.00.00.01971727055986
7010.11216044141.18075513390.58750448840.59551376640.00
288161420.2526314483-
0.82513009551.21121397810.77566316150.50339583631.79275
39708-
0.5066522508CH3COO000000CH3COO000000.00000001.0214
2364430.23576198450.71556710660.26116119760.0383329446
0.79685195840.00.00.00.00.00.00.27408556452.26433366132.9
2358253282.75404747562.92595423231.45567552381.2177510
6520.3120748331-2.745623759-0.71095108932.3077290507-
0.3950020647CH2O000000CH2O000000.00000000.8056823356
0.56081640250.7056337070.25045234550.10853372970.735055
70810.00.00.00.00.00.00.48981147970.70703270940.010439878
40.56120651740.0051479340.54808500730.56647832210.67963
66091.04381091851.42215847542.5081261510.5925847059CH
CL2000000CHCL2000000.00000000.28842104862.5135432108
1.20590283031.40142863582.26606445910.93133199460.00.00.
00.00.00.00.08346617920.62268936361.04304292710.80081150
770.910667840.44716861823.6372172289-0.9167405664-
0.3877771221-0.232903394-
1.22715176311.0507669066CCL3000000CCL3000000.0000000
0.30218584690.96758419130.91691619171.09303380210.97515
863050.54018517030.00.00.00.00.00.00.069919840.7677668012
1.09769916090.94018796330.93127024590.45720089594.64491
64010.5791663053-0.0239365439-
0.06365289420.2050445722.530474989ACNH2000000ACNH20
00000.00000001.44523365080.0408944850.04565559581.51680
453550.04850959690.9291985190.00.00.00.00.00.02.235116028
50.34580717290.61259828440.58036281430.55452904712.3731
067758-
1.3083638193.14237756082.83480914440.00247357592.832715
0975-
1.0605339056Sknk(i)xi0.77291631060.41700003130.264251037
3E-205E-
201.4541673789SiXiQi1.40.95866666670.87066666670.862666
66670.66321.1772519857N
groups13335q1.40002.87602.61202.58803.3160r0.92003.24792.
87682.57553.8254qi0.63210.23350.13440.00000.0000Fi0.50220
.31880.17900.00000.0000lngC0.09090.31220.26770.01500.3208
lngRo0.00000.87191.14481.28620.0000lngR0.12042.07301.305
91.60494.3303
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 unprotectthe
sheet, and then change only the values in blue.Parameters from
T. Magnussen, P. Rasmussen, A. Fredenslund, T=25CInd. Eng.
Chem. Process Des. Dev., 1981, 20, 331-339.aij (i=column,
j=row)NOTE: Blank cells mean value is
unavailableMain10034057891011131415171822GroupRQCH3C
H2CHACHACCH2ACCH3OH2-
PropanolH2OACOHCH3COCHOCOOHCH3COOCH2OCHCL2C
CL3ACNH21CH30.90110.848000-114.8-115.7-
115.7644.6310.713002255472.6158.1139.4972.4662.1-
243.97.5902.2CH3CH20.67440.54000-114.8-115.7-
115.7644.6310.713002255472.6158.1139.4972.4662.1-
243.97.5902.2CH2CH0.44690.228000-114.8-115.7-
115.7644.6310.713002255472.6158.1139.4972.4662.1-
243.97.5902.2CH3ACH0.53130.4156.5156.5156.50167167703.9
577.3859.41649593.7362.3461.8632.14-
231.91.64ACH4ACCH21.03960.66104.4104.4104.4-
146.8004000906.85695292.6916.71218339.15688213.1-
12.14689.6ACCH2ACCH31.26630.968104.4104.4104.4-
146.8004000906.85695292.6916.71218339.15688213.1-
12.14689.6ACCH35OH11.2328.2328.2328.2-
9.211.271.270991.328.73-195.567.071409-104195.6262.5272.2-
61.57-348.2OH72-Propanol3.24913.124-131.9-131.9-131.9-252-
273.6-273.6-268.805.89-153.2353.8-338.6-
57.98487.11970507.815442-
Propanol8H2O0.921.4342.4342.4342.4372.8203.7203.7-
122.4104.90344.5-171.8-349.9-465.7-6.3264.42370.7356.8-
109.8H2O9ACOH0.89520.68-159.8-159.8-159.8-473.2-470.4-
470.4-63.15-547.2-595.90-825.7-898.3-
851.6ACOH10CH3CO1.67241.48866.5666.5666.56-78.31-
73.87-73.87216-127.6634.8-5680-37.361247258.75.202-
30112.011010CH3CO11CHO0.9980.948146.1146.1146.1-
75.3223.2223.2-431.3231.4623.712800.75-
245.8CHO13COOH1.30131.22417441744174475.49147.3147.31
18.4349.1652.3-101.310510-117.6-
96.62167048.15942.2COOH14CH3COO1.90311.728-320.1-
320.1-320.1114.8-170-170180.6-152.8385.9-
337.358.84109014170-235.7108.9-
209.7CH3COO15CH2O0.91830.7815711571157152.1365.6965.
69137.1-218.1212.852.381402461.30137.8-
154.3CH2O17CHCL22.06061.68427.927.927.9669.2-
401.6740.4550.6437.7-132.9-
197.70CHCL218CCL32.64012.18421.2321.2321.23288.533.613
3.61418.4-465.7793.2342.2370.4176.5-20.930-
75.5CCL322ACNH21.060.816175.8175.8175.8-218.9-15.41-
15.41529-239.8-860.3857.7681.4-216.30ACNH2Y
CH3CH2CHACHACCH2ACCH3OH2-
PropanolH2OACOHCH3COCHOCOOHCH3COOCH2OCHCL2C
CL3ACNH2CH31111.46967470431.47411778871.47411778870.
11509481710.3527157080.01277555930.00051915550.2049256
2570.58844606880.62653546950.03833294460.10853372972.26
606445910.97515863050.0485095969CH21111.46967470431.47
411778871.47411778870.11509481710.3527157080.012775559
30.00051915550.20492562570.58844606880.62653546950.0383
3294460.10853372972.26606445910.97515863050.0485095969
CH1111.46967470431.47411778871.47411778870.11509481710
.3527157080.01277555930.00051915550.20492562570.5884460
6880.62653546950.03833294460.10853372972.26606445910.97
515863050.0485095969ACH0.59161240960.59161240960.5916
12409610.57114009760.57114009760.0943360220.1442404345
0.05599786440.00396292420.13652062770.29666249870.21248
48070.98007703960.897808856312.17667049020.9945145136A
CCH20.70457583070.70457583070.70457583071.63618876351
10.0000014910.04776691170.00000000510.37479157450.04620
686650.01681990930.32066863680.00000000520.48931887681
1.04155809420.0989708681ACCH30.70457583070.7045758307
0.70457583071.6361887635110.0000014910.04776691170.0000
0000510.37479157450.04620686650.01681990930.3206686368
0.00000000520.489318876811.04155809420.0989708681OH0.3
3260882010.33260882010.33260882011.03137255350.9957494
5840.995749458410.0359784010.90813621771.92651026420.79
855304540.0088635391.41739078950.51889921020.414604877
70.40133320021.2293760843.21513234782-
Propanol1.55643004751.55643004751.55643004752.328471727
82.50342275252.50342275252.463442144510.98043869771.671
69037950.30524180463.1132586181.21466202930.1951978918
0.00135032180.1821054170.00563588341H2O0.31713896450.3
1713896450.31713896450.28639671130.50499176960.5049917
6961.50761903990.703395241510.31491306521.7792999913.23
35168424.76818368531.02142364430.80568233560.288421048
60.30218584691.4452336508ACOH1.70910839191.7091083919
1.70910839194.88964926954.84394431944.84394431941.23590
82666.2671254787.3791495395115.94924304511120.34658253
2711117.3966976117CH3CO0.79992017790.79992017790.7999
2017791.30037544551.28115394841.28115394840.4845825163
1.53414388690.1189407716.719954172211.13349531080.01526
094250.41992294380.98270373442.7443903260.9605187870.03
37911414CHO0.61261303840.61261303840.61261303841.2873
1343410.47302053920.47302053924.24859053150.4601883563
0.123452347210.650955429610.99748764892.28055136311111
COOH0.00288161420.00288161420.00288161420.77631671770
.61015233660.61015233660.67225634470.31009172530.112160
441411.4046130630.029449708311.48354179371.3827372760.0
0369340140.85087002740.0424191959CH3COO2.92595423232.
92595423232.92595423230.68042267931.76859030941.768590
30940.54567300851.66944913250.27408556453.09971367220.8
2090299840.02583880330.008628873712.20459027140.694021
46492.02048432261CH2O0.0051479340.0051479340.00514793
40.83958725020.80225774930.80225774930.63138740352.0782
1839210.489811479710.838883547910.00907410030.21284144
4710.62990676371.67786933561CHCL20.910667840.91066784
0.910667841110.10597969093.84576675870.083466179210.157
753522410.23037358771.56165910381.9407782436111CCL30.9
3127024590.93127024590.93127024590.37998110870.8933931
9030.89339319030.24577950254.76818368530.0699198410.317
351773810.28871140530.55322864461.0727222366111.288177
2579ACNH20.55452904710.55452904710.55452904712.083802
18291.05304439551.05304439550.169606421512.23511602851
7.91181119880.056318066610.10173063431112.0657095081
revisions12/12/11added NRTL and NRTL5 (CTL)3/30/18fix
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.
LLEWater(1)+mek(2) at 298K by UNIFAC (cf Arce,
JCEDat,40:226)Summary of calculations for Example in
Textbookx1DGmix/RTgwgmekgw*xwgmek*xmekCoexistence
calculation0.000.023.5499961170110871.00.01.0
@x1~0.350.05-
0.0585262631843911412.205286565738751.0158030640836784
0.61026432828693760.96501291087949440.10-
0.073170809828983557.8862555732243371.0517384542819028
0.78862555732243370.94656460885371250.15-
0.079417118711015915.753101557358791.0997637837520480.
86296523360381850.93479921618924080.20-
0.081901861537314954.5204513534279051.1571646445255261
0.90409027068558110.9257317156204210.25-
0.082054004240710993.72888446886323251.223446424473091
80.93222111721580810.91758481835481890.30-
0.080443209087971773.1801181268903461.2994255361803948
0.95403543806710380.90959787532627630.35-
0.077358534263080922.776637425900761.38702313131310830
.9718230990652660.90156503535352040.40-
0.07300106901979342.4656832482308411.48939753220023750
.98627329929233640.89363851932014250.45-
0.06756176068428032.2165813769560591.61135740574286660
.99746161963022650.88624657315857670.50-
0.0612593309783850272.0104943308265221.760143027890038
71.0052471654132610.88007151394501940.55-
0.054363498549103331.83537570546113571.946817750814518
1.00945663800362470.8760679878665330.60-
0.047213104265483051.68331552827453562.188788820650444
71.00998931696472140.87551552826017790.65-
0.040232618283381951.5490740887164452.5145777726919896
1.00689815766568920.88010222044219630.70-
0.03394656159863931.42925233028928682.9733989452862141
.00047663120250060.89201968358586440.75-
0.0289853359369185681.32183641128329033.65586696016342
440.99137730846246770.91396674004085610.80-
0.0260601035026937141.22600094390270424.74305370818549
70.98080075512216340.94861074163709910.85-
0.0258326731797056221.14215550126712966.63689951477294
80.97083217607706020.99553492721594240.90-
0.0284009455277634441.07234252982102610.36267551000359
30.96510827683892351.0362675510003590.95-
0.0309716039073655231.021374201323028319.0876633856370
20.97030549125687680.95438316928185171.000.01.000000000
010579845.758179297949531.00000000001057980.0
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-20
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
Week 6 Discussion 1 Course Reflection
In this final discussion, reflect upon your overall learning
experience and relate it to your earned specialization and/or
advanced degree as well as your current or future practice
serving at-risk children and families. Your reflection must
include the learning you have gained about the topics of this
course and learning from the creation of your website. Review
the Week Six Instructor Guidance to further support your
response to this discussion. You may respond to this discussion
in written form, or through a video and/or audio recording of
yourself using the digital technology of your choosing.
Initial Post: Create an initial post that addresses the following:
· What new insights have you obtained about at-risk children
and families overall?
· What specific concepts have you learned that have left a more
lasting impression or impact on you? How and/or why have
these concepts impacted you more significantly than others?
· What affirmations have you gained about your current or
future role working with at-risk children and families from
reflecting on your learning? Be sure to indicate what your
professional focus is (e.g., education, early childhood
education, family and community service, etc.).
· How has the construction and review of others’ websites added
value to your learning experience? Include challenges you may
have experienced during the process and how you overcame
them.
Guided Response: Respond to a minimum of two peers. Make an
effort to respond to someone in a similar professional field and
one with a different professional focus. What similarities and
differences did you discover between your peers’ and your own
overall learning and lasting impressions? Provide specific
feedback regarding the potential application of their learning to
their professional practice. How does the value they gleaned
from the website construction and sharing opportunities support
and differ from your own reflection on this process? As
mentioned in prior discussions, though two replies is the basic
expectation, for deeper engagement and learning you are
encouraged to provide responses to any comments or questions
others have given to you to further the conversation while also
giving you opportunities to demonstrate your content expertise,
critical thinking, and real world experiences with the course
topics.
Required Resources
Text
Rubin, A. (2012). Clinician’s guide to evidence-based practice:
Programs and interventions for maltreated children and families
at risk. Retrieved from https://redshelf.com
· Use any of the chapters within the text to support
enhancements made to any of the work included in your website
as well as to inform your work on the specific group at risk you
will select as a focus.
Week Six Instructor Guidance
Congratulations! And, welcome to the final week of EDU644:
Child and Family Welfare! Please be sure to review the Week
Six homepage for this course to see the specific learning
outcomes for the week, the schedule overview, the required and
recommended resources for the week, an introduction to the
week, and a listing of the assessments for the week. Next, be
sure to read this entire Instructor Guidance page.
Overview
Now is the time to reflect upon all you have learned and
experienced in this course. You have formed a foundational
concept of Child and Family Welfare including programming,
policies, resources, and strategies to best assist families and
children at risk. The past five weeks have addressed the
implementation of your website as a tool to provide support for
families and children at risk in your specialization. In Week Six
you will prepare your final website project consisting of the
requirements in the guidance. Also, you have the opportunity to
reflect deeply on your learning from Weeks One through Five in
the discussion thread.
Intellectual Elaboration
Reflecting on the EDU644 Experience
Over the last five weeks, we have focused on what it means to
be at-risk and the impact being an individual or group at risk
has on one’s ability to thrive. The ideas of team-based
approaches, the usage of different resources (local, state, and
federal), and the variety of populations at risk presented a
complex, yet targeted mosaic of opportunities to support
families and children at risk in order to improve their quality of
living and student academic success. As you reflect on the
numerous models, approaches, and strategies, think of how they
can be best applied to the populations at risk in a way that
builds long-term solutions.
Why Reflect?
Through reflective practice, a practitioner of any type can
reframe a troubling situation so problem-solving actions may
occur. Reflection is part of the learning process, whether a
novice or an expert. It allows one to utilize a repertoire of
understanding, images, and actions so as to respond most
effectively (Merickel, 1998). Progressing into the Week 6
discussion and final project requires you to contemplate your
learning experiences, course assessments, and concepts
examined during the course and determine their impact on you.
You will also relate your learning to that of your current or
anticipated role working with children and families at risk. As
both a learner and a professional, taking time to reflect upon
your own practice as well as the behaviors and progress of your
students or clients, is the first step in creating a road map
toward finding solutions or applying improvements.
Take time during Week Six to reflect on all you have learned
and accomplished!
Assessment Guidance
This section includes additional specific assistance for excelling
in the discussions for Week Six beyond what is given with the
instructions for the assessments. If you have questions about
what is expected on any assessment for Week Six, contact your
instructor using the Ask Your Instructor discussion before the
due date.
Discussion: Course Reflection
This discussion is an opportunity for you to further demonstrate
mastery with the five course learning outcomes, which are noted
on the course Syllabus.The course reflection allows you to
connect your ideas about families and children at risk by
selecting the most relevant experiences and resources that can
guide successful interventions. Select two or more aspects of
the course that is relevant for you as well as for improving the
lives of families and children. Consider your current or
anticipated professional position. How do you anticipate your
learning in this course will contribute to the work you do?
This final discussion is the final opportunity for you to make
your learning authentic! It also provides the chance to
communicate with one another and gain additional insight to
others’ learning, bringing up points you may not have
considered in your own original response.
Final Project: Creating a Web-Based Resource for a Population
at Risk
The final project is the culminating and comprehensive
opportunity for you to demonstrate your mastery of the five
course learning outcomes, which are noted on the course
Syllabus. The activities and concepts in the course informed
you about populations at risk as well as strategies and resources
to support these varied groups. Through your website research,
you have gained models for the Final Project where you will
demonstrate mastery of the five course learning outcomes by
assuming the role of a professional working with individuals or
families at risk. The assignment is to further refine and expand
the website resource that describes this population and provides
strategies and resources to support it.
Specialization Pages Instructions: Create three additional pages
in your website linked from the Homepage. Title the pages
specifically for your selected group at risk as shown in Content
Expectations for the assignment. The intention of the
specialization pages is to present yourself as an “expert” in a
particular group or sub-group, providing specific information
and supports related to the group. You may select a specific
group at risk from any of those studied during Weeks One
through Five or another specific group at risk not specifically
featured within the course. Many such groups are discussed in
the Rubin text such as children with trauma related issues and
PTSD, separation and attachment issues, and other groups such
as homeless veterans, and Central American refugee children
for which resources are recommended. It is recommend the
required information be represented using a mix of both text
and graphics such as charts, tables, and graphs. If a group
previously covered during the course work is selected as your
specialization, you must include information that expands upon
what was already shared in the previously designed pages,
showing more depth and different information than previously
learned and shared.
Also note in the Content Expectations the need to produce a text
(written) version of your website. This is purely for
accountability purposes during the evaluation process and to
verify originality through Turn It In (TII) which cannot occur
by reviewing the website alone.
Reference
Merickel, M. (1998). Reflective Practice: The reflective
practitioner. Retrieved from
http://oregonstate.edu/instruct/pte/module2/rp.htm

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