UNIFAC Group Specifications

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UNIFAC Group Specifications

Subgroup Listing for CHEMCAD UNIFAC Models
The VLE, LLE, and Do columns represent UNIFAC VLE, UNIFAC LLE, and Modified (Dortmund) UNIFAC, respectively. The Subgroup number is the number to assign to a component for the given subgroup.

Main Group CH2

Subgroup CH3 CH2 CH C c-CH2 c-CH c-C

Subgroup number 1 2 3 4 3095 3100 3105 5 6 7 8 9 3295 3300 3305 10 11 12 13 14 15 3000 3005 16 17 18

VLE X X X X * * * X X X X X X X X X X X * * X X X

LLE X X X X X X X X * X X X X X X * * * X X

Do X X X X X X X X X X X X $ $ $ X X X X X X X X X X X

Example component butane butane i-butane 2,2-dimethylpropane cyclohexane methylcyclohexane 1,1-dimethylcyclohexane 1-hexene 2-hexene 2-methyl-1- butene 2-methyl-2- butene 2,3-dimethylbutene

Groups for Example Component 2 CH3, 2 CH2 2 CH3, 2 CH2 3 CH3, 1 CH 4 CH3, 1 C 6 c-CH2 1 CH3, 5 c-CH2, 1 c-CH 2 CH3, 5 c-CH2, 1 c-C 1 CH3, 3 CH2, 1 CH2=CH 2 CH3, 2 CH2, 1 CH=CH 2 CH3, 1 CH2, 1 CH2=C 3 CH3, 1 CH=C 4 CH3, 1 C=C

C=C

CH2=CH CH=CH CH2=C CH=C C=C C=C=C =CHCH= =CCH=

ACH

ACH AC

benzene styrene toluene ethylbenzene cumene 1-propanol 2-propanol tert-butanol methanol water phenol

6 ACH 1 CH2=CH, 5 ACH, 1 AC 5 ACH, 1 ACCH3

ACCH2

ACCH3 ACCH2 ACCH

2 CH3, 5 ACH, 1 ACCH 1 CH3, 2 CH2, 1 OH(p) 2 CH3, 1 CH, 1 OH(s) 3 CH3, 1 C , 1 OH (t) 1 CH3OH H2O 5 ACH, 1 ACOH

OH

OH OH(s) OH(t)

CH3OH H2O ACOH Ketone CH2CO

CH3OH H2O ACOH

CH3CO CH2CO

19 20

X X

X X

X X

2-butanone 3-pentanone

1 CH3, 1 CH2, 1 CH3CO 2 CH3, 1 CH2, 1 CH2CO

Aldehyde CHO Esters CCOO CH3COO CH2COO HCOO HCOO CHCOO CCOO Ether CH2O CH3O CH2O CH-O 25 26 27 X X X X X X X X X dimethyl ether diethyl ether diisopropyl ether 1 CH3, 1 CH3O 2 CH3, 1 CH2, 1 CH2O 4 CH3, 1 CH, 1 CH-O 22 23 24 144 145 X X X $ $ X X * * * X X X $ $ butyl acetate butyl propanoate ethyl formate 1 CH3, 3 CH2, 1 CH3COO 2 CH3, 3 CH2, 1 CH2COO 1 CH3, 1 CH2, 1 HCOO CHO 21 X X X acetaldehyde 1 CH3, 1 CHO

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FCH2O Amine CNH2 CH3NH2 CH2NH2 CHNH2 CNH2 CNH CH3NH CH2NH CHNH (C3)N CH3N CH2N Tert-N ACNH2 (Pyridines) C5HnN TERT-N ACNH2 C5H5N C5H4N C5H3N Pyridine AC2H2N AC2HN AC2N CCN CH3CN CH2CN COOH COOH HCOOH CCl CH2Cl CHCl CCl CCl2 CH2Cl2 CHCl2 CCl2 CCl3 CHCL3 CCl3 CCl4 ACCl Cl(C=C) CNO2 CCl4 ACCl Cl(C=C) CH3NO2 CH2NO2 CHNO2 ACNO2 CS2 CH3SH ACNO2 CS2 CH3SH CH2SH furfural DOH I Br C<->C furfural (CH2OH)2 I Br CH<->C C<->C DMSO (CH3)2SO

28

tetrahydrofuran

3 CH2, 1 FCH2O

29 30 31 3090 32 33 34 35 36 85 37 38 39 40 3010 3015 3020 41 42 43 44 45 46 47 48 49 50 51 52 53 54 70 55 56 57 58 59 60 61 62 63 64 65 66 67 68

X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X

* * * * * * * * * X X X X X X X X X X X X X X X X X X * X X X X * * * X X * * * * X

X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X

methylamine n-propylamine isopropylamine tert-butylamine dimethylamine diethylamine diisopropylamine trimethylamine triethylamine triethylamine aniline pyridine 2-methylpyridine 2,3-dimethylpyridine pyridine 2-methylpyridine 2,5-dimethylpyridine acetonitrile propionitrile acetic acid formic acid 1-chlorobutane 2-chloro-propane 2-choro-2-methyl propane dichloromethane 1,1-dichloroethane 2,2-dichloropropane chloroform 1,1,1-trichloroethane carbon tetrachloride chlorobenzene trichloroethene nitromethane 1-nitropropane 2-nitropropane nitro-benzene carbon disulfide methanethiol ethanethiol furfural 1,2-ethanediol iodoethane bromomethane 1-hexyne 2-hexyne Dimethyl sulfoxide

1 CH3NH2 1CH3, 1 CH2, 1 CH2NH2 2 CH3, 1 CHNH2 3 CH3, 1 CNH2 1 CH3, 1CH3NH 2 CH3, 1 CH2, 1 CH2NH 4 CH3, 1 CH, 1CHNH 2 CH3, 1 CH3N 3 CH3, 2 CH2, 1 CH2N 3 CH3, 3 CH2, 1 >N5 ACH, 1 ACNH2 1 C5H5N 1 CH3, 1 C5H4N 2 CH3, 1 C5H3N 1 AC2H2N, 3 ACH 1 AC2HN, 3 ACH, 1 CH3 1 AC2N, 3 ACH, 2 CH3 1 CH3CN 1 CH3, 1 CH2CN 1 CH3, 1 COOH 1 HCOOH 1 CH3, 2CH2, 1CH2Cl 2 CH3, 1 CHCl 2 CH3, 1 CCl 1 CH2Cl2 1 CH3, 1 CCl2 2 CH3, 1 CCl2 1 CHCl3 1 CH3, 1 CCl3 1 CCl4 5 ACH, 1 ACCl 1 CH=C, 3 Cl-(C=C) 1 CH3NO2 1 CH3, 1 CH2, 1 CH2NO2 2 CH3, 1 CHNO2 5 ACH, 1 ACNO2 1 CS2 1 CH3SH 1 CH3, 1 CH2SH 1 furfural 1 (CH2OH)2 1 CH3, 1 CH2, 1 I 1 CH3, 1 Br 1 CH3, 3 CH2, 1 CH<->C 2 CH3, 2 CH2, 1 C<->C 1 (CH3)2SO

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Acrylonitrile ACF DMF

acrylonitrile ACF DMF HCON(CH2)2

69 71 72 73 74 75 76 77 3075 3080 3085 78 79 80 81 82 83 84

X X X X X X X X X X X X X X X

* * X * * * * * * * * * * * *

X X X X X X X X X X X -

acrylonitrile hexafluorobenzene N,N-dimethylformamide N,N-diethylformamide perfluorohexane perfluorohexane perfluoromethylcyclohexane methyl acrylate 1,3-dioxane 1,3,5-trioxane tetrahydrofuran methylsilane diethylsilane heptamethyltrisiloxane hexamethyldisiloxane 1,3-dimethyldisiloxane 1,1,3,3-tetramethyldisiloxane octamethylcyclotetrasiloxane

1 acrylonitrile 6 ACF 1 DMF 2 CH3, 1 HCON(CH2)2 2 CF3, 4 CF2 2 CF3, 4 CF2 1 CF3, 5 CF2, 1 CF 1 CH3, 1CH2=CH, 1 COO 1 c-CH2, 2 c-CH2O[CH2](1/2) 3 c-[CH2]1/2O[CH2]1/2 2 c-CH2, 1 c-CH2OCH2 1 CH3, 1 SiH3 2 CH3, 2 CH2, 1 SiH2 7 CH3, 2 SiO, 1 SiH 6 CH3, 1 SiO, 1 Si 2 CH3, 1 SiH2O, 1 SiH2 4 CH3, 1 SiHO, 1 SiH 8 CH3, 4 SiO

CF2

CF3 CF2 CF

COO c-CH2O

COO c-CH2O[CH2] c-[CH2]O[CH2] c-CH2OCH2

SiH2

SiH3 SiH2 SiH Si

SiO

SiH2O SiHO SiO

Chlorofluorocarbons CCl3F CCl2F HCCl2F HCClF CClF2 HCClF2 CClF3 CCl2F2 Amide CONMeCH2 CONH2 CONHCH3 CONHCH2 CONHC CONR2 CON(CH3)2 CONCH3CH2 CON(CH2)2 NMP Pyrrolidone cy-CONC NMP cy-CON-CH3 cy-CON-CH2 cy-CON-CH cy-CON-C Ethoxy OCCOH CH2S C2H5O2 C2H4O2 CH3S CH2S CHS Morpholine Thiophene MORPH C4H4S 86 87 88 89 90 91 92 93 94 95 96 3183 97 98 99 109 3055 3060 3065 3070 100 101 102 103 104 105 106 X X X X X X X X X X X X X X X X X X X X X X * * * * * * * * * * * * * * * * * * * * * * $ $ $ $ $ $ $ $ $ X X $ X X X X X X X $ $ $ $ $ trichlorofluoromethane tetrachloro-1,2-difluoroethane dichlorofluoromethane 1-chloro-1,2,2,2tetrafluoroethane 1,2-dichlorotetrafluoroethane chlorodifluoromethane chlorotrifluoromethane dichlorodifluoromethane acetamide N-methylacetamide N-ethylacetamide N-tert-Butyl-Acetamide N,N-dimethylacetamide N,N-methylethylacetamide N,N-diethylacetamide N-methylpyrrolidone N-methylpyrrolidone N-ethylpyrrolidone N-isopropylpyrrolidone N-tert-butylpyrrolidone 2-ethoxyethanol 2-ethoxy-1-propanol dimethylsulfide diethylsulfide diisopropylsulfide morpholine thiophene 1 CCl3F 2 CCl2F 1 HCCl2F 1 CF3, 1 HCClF 2 CClF2 1 HCClF2 1 CClF3 1 CCl2F2 1 CH3, 1 CONH2 1 CH3, 1 CONHCH3 2 CH3, 1 CONHCH2 4 CH3, 1 CONHC 1 CH3, 1 CON(CH3)2 2 CH3, 1 CONCH3CH2 3 CH3, 1 CON(CH2)2 1 NMP 1 cy-CON-CH3, 3 cy-CH2 1 cy-CON-CH2, 3 cy-CH2,1 CH3 1 cy-CON-CH, 3 cy-CH2, 2 CH3 1 cy-CON-C, 3 cy-CH2, 3 CH3 1 CH3, 1 CH2, 1 C2H5O2 2 CH3, 1 CH2, 1 C2H4O2 1 CH3, 1 CH3S 2 CH3, 1 CH2, 1 CH2S 4 CH3, 1 CH, 1 CHS 1 Morph 1 C4H4S

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(CS)

C4H3S C4H2S

107 108 1109 110 131 111 112 113 3040 3045 3050 114 3025 3030 3035 120 118 119

X X $ X X X X X $ $ $ $ $ $ $

* * * * * * -

$ X X $ $ X X X $ X X X $ $ $

2-methylthiophene 2,3-dimethylthiophene Butylisocyanate propylene oxide 2-methyl propylene oxide 2,3-epoxybutane 2-methyl, 2,3-butylene oxide ethylene oxide thiophene 2-methylthiophene 2,5-dimethylthiophene acetic anhydride dimethylcarbonate diethylcarbonate methyl-ethyl-carbonate Ethyl-Isopropyl-Carbonate sulfolane 2,4-dimethylsulfolane

1 CH3, 1 C4H3S 2 CH3, 1 C4H2S 1 CH3, 2 CH2, 1 NCO 1 H2COCH, 1 CH3 1 H2COC, 2 CH3 1 HCOCH, 2 CH3 1 HCOC, 3 CH3 1 H2COCH2 2 ACH, 1 AC2H2S 1 CH3, 2 ACH, 1 AC2HS 2 CH3, 2 ACH, 1 AC2S 1 OCOCO, 2 CH3 (CH3O)2CO 1 (CH2O)2CO, 2 CH3 1 CH2OCH3OCO, 1 CH3 1 CHOCH2OCO,3 CH3 1 (CH2)2SU, 2 CH2 1 CH2SuCH, 2 CH3, 1 CH2, 1 CH

NCO Epoxide

NCO H2COCH H2COC HCOCH HCOC H2COCH2

Thiophene (ACS)

AC2H2S AC2HS AC2S

Anhydrides Carbonates

OCOCO (CH3O2)2CO (CH2O2)2CO CH2OCH3OCO CHOCH2OCO

Sulfones

(CH2)2Su CH2SuCH

HCONR

HCONHCH3 HCONHCH2

121 122 123 124 125 126 127 128 129 130 132 133

$ $ $ $ $ $ $ $ $ $ $ $

$ $ $ $ $ $ $ $ $ $ $ $

N-Methyl-formamide N-Ethyl-formamide Benzonitrile e-Caprolactam g-Butyrolactone Di-Tert-Butylperoxide Tert-Butylhydroperoxide Dimethoxymethane 1,1-Dimethoxyethane 2,2-Dimethoxypropane N,N-Dimethylaniline N,N-Diethylaniline

1 HCONHCH3 1 CH3,1 HCONHCH2 5 ACH, 1 ACCN 4 CH2, 1 cy-CONH 2 CH2, 1 cy-COO-C 6 CH2, 2 C, 1 -O-O3 CH2, 1 C, 1 -O-OH 2 CH3, 1 O-CH2-O 3 CH3, 1 O-CH-O 4 CH3, 1 O-C-O 5 ACH, 1 ACN(CH3)2 2 CH3, 5 ACH, 1 ACN(CH2)2

ACCN cy-CONH Lactone peroxide

ACCN cy-CONH cy-COO-C -O-O-O-OH

Acetals

O-CH2-O O-CH-O O-C-O

Aniline

ACN(CH3)2 ACN(CH2)2

ACNCH3CH2

134

N-Ethyl-N-methylaniline

1 CH3, 5 ACH, 1 ACNCH3CH2

ACNHCH3 135 ACNHCH2 136

$ $

$ $

N-Methylanilin N-Ethylanilin

5 ACH, 1 ACNHCH3 1 CH3, 5 ACH, 1 ACNHCH2

ACBr Oxime

ACBr HCNOH CNOH

137 138 139 3200 3205 3210 3285 3290 3215 3220

$ $ $ -

$ $ $ $ $ $ $ $ $

Brombenzene Propionaldehydoxime Acetoneoxime Benzaldehyde Benzoic Acid Benzylbenzoate

5 ACH, 1 ACBr 1 HCNOH, 1 CH3, 1 CH2 1 CNOH, 2 CH3 1 ACCHO, 5 ACH 1 ACCOOH, 5 ACH 1 ACCOO, 1 ACCH2, 10 ACH

ACCHO ACCOOH ACCOO ACCO

ACCHO ACCOOH ACCOO ACCOCH3 ACCOCH2

CFH

CFH3 CFH2

R41 R161

1 CFH3 1 CH3, 1 CFH2

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CFH CFClH2 CFCl CF2H2 CF2H CF3H CF3H (CH3)-CF3 CF4 CF3Cl CF4 CF2ClBr CF2ClBr Furane AC2H2O AC2HO AC2O c- Amine c-CH2NH c-CHNH c-CNH c-CNCH3 c-CNCH2 c-CNCH c-CNC

3225 3230 3235 3240 3245 3250 3260 3255 3265 3270 140 141 142 162 163 164 165 166 167 168

$ $ $ -

$ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $

R225BB R31 R225BB R32 R134 R23 R143A R14 R13B1 R12B1 Furan 2-Methylfuran 2,5-Dimethylfuran Pyrrolidine 2-Methylpiperidine 2,2-Dimethylpiperidine N-Methylpyrrolidine N-Ethylpiperidine N-Isopropylpiperidine N-tert-Butylpyrrolidine

1 CFCl, 1 CF2H, 1 CF2Cl 1 CFClH2 1 CFCl, 1 CF2H, 1 CF2Cl 1 CF2H2 2 CF2H 1 CF3H 1 CH3, 1 (CH3)-CF3 CF4 1 CF3Br 1 CF2ClBr 2 ACH, 1 AC2H2O 1 CH3, 2 ACH, 1 AC2HO 2 CH3, 2 ACH, 1 AC2O 1 c-CH2NH, 3 c-CH2 1 c-CHNH, 1 CH3, 4 c-CH2 1 c-CNH, 2 CH3, 4 c-CH2 1 c-CNCH3, 3 c-CH2 c-CNCH2, 1 CH3, 5 c-CH2 1 c-CNCH, 2 CH3, 5 c-CH2 1 c-CNC, 3 CH3, 5 c-CH2

Additional Subgroups for UNIFAC LLE Model

Main Group P1 P2 DEOH TCE MFA TMS Subgroup P1 (1-propanol) P2 (2-propanol) (HOCH2CH2)2O CCl2=CHCl HCONHCH3 1 (CH2)2SO Subgroup number 501 502 503 504 505 506 VLE LLE X X X X X X Do Example component 1-propanol 2-propanol diethylene glycol trichloroethylene methylformamide tetramethylenesulfone Groups for Example Component 1 P1 2 P2 1 (HOCH2CH2)2O 1 CCl2=CHCl 1 HCONHCH3 1 (CH2)2SO

Additional Subgroups for PSRK Model

Main Group CO2 CH4 N2 H2S H2 CO H2C=CH2 CHCH NH3 Ar O2 SO2 NO N2O SF6 He Subgroup CO2 CH4 N2 H2S H2 CO H2C=CH2 CHCH NH3 Ar O2 SO2 NO N2O SF6 He Subgroup number 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 VLE X X X X X X X X X X X X X X X X LLE Do Example component carbon dioxide methane nitrogen hydrogen sulfide hydrogen carbon monoxide ethene ethyne ammonia argon oxygen suflur dioxide nitric oxide dinitrogen monoxide sulfur hexafluoride helium Groups for Example Component 1 CO2 1 CH4 1 N2 1 H2S 1 H2 1 CO 1 CH=CH 1 CH<->CH 1 NH3 1 Ar 1 O2 1 SO2 1 NO 1 N2O 1 SF6 1 He

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Ne Kr Xe HCl HBr CHSH CSH COC HF HI COS

Ne Kr Xe HCl HBr CHSH CSH COC HF HI COS

1017 1018 1019 1020 1021 1022 1023 1025 1026 1027 1028

X X X X X X X X X X X

neon krypton xenon hydrogen chloride hydrogen bromide iso-propyl mercaptan tert-butyl mercaptan 2,3-dimethyl 2,3 butylene oxide hydrogen fluoride hydrogen iodide carbonyl sulfide

1 Ne 1 Kr 1 Xe 1 HCl 1 HBr 1 CHSH, 2 CH3 1 CSH, 3 CH3 1 COC, 4 CH3 1 HF 1 HI 1 COS

Notes
UNIFAC / UNIFAC LLE subgroups 3000 3005 are identical to OH. 3095, 3100, and 3105 are identical to 2, 3, and 4, respectively CH2, CH, C

Legend
X $ * cy <-> A R Me CHEMCAD has data for this subgroup. The subgroup is available to UNIFAC Consortium members in a supplement to CHEMCAD. The optimized subgroup is not specified for this model. UNIFAC subgroup will be used as a default. The subgroup does not exist in the model. Denotes a cyclic hydrocarbon. Denotes a triple bond. Indicates an aromatic ring. Indicates a hydrocarbon branch. Indicates a methyl group (-CH3).

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