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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
ACH
ACH AC
benzene styrene toluene ethylbenzene cumene 1-propanol 2-propanol tert-butanol methanol water phenol
ACCH2
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)
CH3CO CH2CO
19 20
X X
X X
X X
2-butanone 3-pentanone
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
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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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
SiH2
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
Thiophene (ACS)
Anhydrides Carbonates
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
Acetals
Aniline
ACN(CH3)2 ACN(CH2)2
ACNCH3CH2
134
N-Ethyl-N-methylaniline
$ $
$ $
N-Methylanilin N-Ethylanilin
ACBr Oxime
137 138 139 3200 3205 3210 3285 3290 3215 3220
$ $ $ -
$ $ $ $ $ $ $ $ $
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
CFH
CFH3 CFH2
R41 R161
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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
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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
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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