La méthode UNIFAC est une méthode de prédiction du coefficient d'activité des substances en mélange liquide basée sur la seule description des structures moléculaires.
Cette méthode fut proposée pour la première fois par Fredenslund, Jones et Prausnitz en 1975. Elle est basée sur la méthode UNIQUAC, mais au lieu que les paramètres nécessaires soient déterminés expérimentalement, ils sont calculés en combinant des paramètres attribués aux groupes fonctionnels constituant les molécules des substances en présence. Les paramètres attribués aux groupes fonctionnels ont été déterminés en compilant les données expérimentales de nombreuses substances.N° | Sous Groupe | Groupe | Exemple | R | Q |
---|---|---|---|---|---|
1 | CH3 | [1]CH2 |
ethane |
0,9011 | 0,8480 |
2 | CH2 | [1]CH2 |
n-butane |
0,6744 | 0,5400 |
3 | CH | [1]CH2 |
isobutane |
0,4469 | 0,2280 |
4 | C | [1]CH2 |
neopentane |
0,2195 | 0,0000 |
5 | CH2=CH | [2]C=C |
hexene-1 |
1,3454 | 1,1760 |
6 | CH=CH | [2]C=C |
hexene-2 |
1,1167 | 0,8670 |
7 | CH2=C | [2]C=C |
2-methyl-1-butene |
1,1173 | 0,9880 |
8 | CH=C | [2]C=C |
2-methyl-2-butene |
0,8886 | 0,6760 |
9 | ACH | [3]ACH |
napthalene |
0,5313 | 0,4000 |
10 | AC | [3]ACH |
styrene |
0,3652 | 0,1200 |
11 | ACCH3 | [4]ACCH2 |
toluene |
1,2663 | 0,9680 |
12 | ACCH2 | [4]ACCH2 |
ethylbenzene |
1,0396 | 0,6600 |
13 | ACCH | [4]ACCH2 |
cumene |
0,8121 | 0,3480 |
14 | OH | [5]OH |
propanol-2 |
1,0000 | 1,2000 |
15 | CH3OH | [6]CH3OH |
methanol |
1,4311 | 1,4320 |
16 | H2O | [7]H2O |
eau |
0,9200 | 1,4000 |
17 | ACOH | [8]ACOH |
phenol |
0,8952 | 0,6800 |
18 | CH3CO | [9]CH2CO |
butanone |
1,6724 | 1,4880 |
19 | CH2CO | [9]CH2CO |
pentanone-3 |
1,4457 | 1,1800 |
20 | HCO | [10]CHO |
propionaldehyde |
0,9980 | 0,9480 |
21 | CH3COO | [11]CCOO |
butyl acetate |
1,9031 | 1,7280 |
22 | CH2COO | [11]CCOO |
methyl propionate |
1,6764 | 1,4200 |
23 | HCOO | [12]HCOO |
ethyl formate |
1,2420 | 1,1880 |
24 | CH3O | [13]CH2O |
dimethyl ether |
1,1450 | 1,0880 |
25 | CH2O | [13]CH2O |
diethyl ether |
0,9183 | 0,7800 |
26 | CHO | [13]CH2O |
diisopropyl ether |
0,6908 | 0,4680 |
27 | THF | [13]CH2O |
tetrahydrofuran |
0,9183 | 1,1000 |
28 | CH3NH2 | [14]CNH2 |
methylamine |
1,5959 | 1,5440 |
29 | CH2NH2 | [14]CNH2 |
ethylamine |
1,3692 | 1,2360 |
30 | CHNH2 | [14]CNH2 |
isopropyl amine |
1,1417 | 0,9240 |
31 | CH3NH | [15]CNH |
dimethylamine |
1,4337 | 1,2440 |
32 | CH2NH | [15]CNH |
diethylamine |
1,2070 | 0,9360 |
33 | CHNH | [15]CNH |
diisopropyl amine |
0,9795 | 0,6240 |
34 | CH3N | [16](C)3N |
trimethylamine |
1,1865 | 0,9400 |
35 | CH2N | [16](C)3N |
triethylamine |
0,9597 | 0,6320 |
36 | ACNH2 | [17]ACNH2 |
aniline |
1,0600 | 0,8160 |
37 | C5H5N | [18]PYRIDINE |
pyridine |
2,9993 | 2,1130 |
38 | C5H4N | [18]PYRIDINE |
2-methylpyridine |
2,8332 | 1,8330 |
39 | C5H3N | [18]PYRIDINE |
2 3-dimethylpyridine |
2,6670 | 1,5530 |
40 | CH3CN | [19]CCN |
acetonitrile |
1,8701 | 1,7240 |
41 | CH2CN | [19]CCN |
propionitrile |
1,6434 | 1,4160 |
42 | COOH | [20]COOH |
acetic acid |
1,3013 | 1,2240 |
43 | HCOOH | [20]COOH |
formic acid |
1,5280 | 1,5320 |
44 | CH2CL | [21]CCL |
butane-1-chloro |
1,4654 | 1,2640 |
45 | CHCL | [21]CCL |
propane-2-chloro |
1,2380 | 0,9520 |
46 | CCL | [21]CCL |
2-methylpropane-2-chloro |
1,0106 | 0,7240 |
47 | CH2CL2 | [22]CCL2 |
methane-dichloro |
2,2564 | 1,9880 |
48 | CHCL2 | [22]CCL2 |
ethane-1,1-dichloro |
2,0606 | 1,6840 |
49 | CCL2 | [22]CCL2 |
propane-2,2-dichloro |
1,8016 | 1,4480 |
50 | CHCL3 | [23]CCL3 |
chloroform |
2,8700 | 2,4100 |
51 | CCL3 | [23]CCL3 |
ethane-1,1,1-trichloro |
2,6401 | 2,1840 |
52 | CCL4 | [24]CCL4 |
methane-tetrachloro |
3,3900 | 2,9100 |
53 | ACCL | [25]ACCL |
benzene-chloro |
1,1562 | 0,8440 |
54 | CH3NO2 | [26]CNO2 |
nitromethane |
2,0086 | 1,8680 |
55 | CH2NO2 | [26]CNO2 |
propane-1-nitro |
1,7818 | 1,5600 |
56 | CHNO2 | [26]CNO2 |
propane-2-nitro |
1,5544 | 1,2480 |
57 | ACNO2 | [27]ACNO2 |
benzene-nitro |
1,4199 | 1,1040 |
58 | CS2 | [28]CS2 |
carbon disulphide |
2,0570 | 1,6500 |
59 | CH3SH | [29]CH3SH |
methanethiol |
1,8770 | 1,6760 |
60 | CH2SH | [29]CH3SH |
ethanethiol |
1,6510 | 1,3680 |
61 | FURFURAL | [30]FURFURAL |
furfural |
3,1680 | 2,4840 |
62 | DOH | [31]DOH |
1,2-ethanediol |
2,4088 | 2,2480 |
63 | I | [32]I |
iodoethane |
1,2640 | 0,9920 |
64 | BR | [33]BR |
bromoethane |
0,9492 | 0,8320 |
65 | CH=-C | [34]C=-C |
hexyne-1 |
1,2920 | 1,0880 |
66 | C=-C | [34]C=-C |
hexyne-2 |
1,0613 | 0,7840 |
67 | DMSO | [35]DMSO |
dimethylsulfoxide |
2,8266 | 2,4720 |
68 | ACRY | [36]ACRY |
acrylonitrile |
2,3144 | 2,0520 |
69 | CL-[C=C] | [37]CLCC |
ethene-trichloro |
0,7910 | 0,7240 |
70 | C=C | [2]C=C |
2,3-dimethyl 2-butene |
0,6605 | 0,4850 |
71 | ACF | [38]ACF |
hexafluorobenzene |
0,6948 | 0,5240 |
72 | DMF | [39]DMF |
n,n-dimethylformamide |
3,0856 | 2,7360 |
73 | HCON(.. | [39]DMF |
n,n-diethylformamide |
2,6322 | 2,1200 |
74 | CF3 | [40]CF2 |
perfluorohexane |
1,4060 | 1,3800 |
75 | CF2 | [40]CF2 | 1,0105 | 0,9200 | |
76 | CF | [40]CF2 |
perfluoromethylcyclohexane |
0,6150 | 0,4600 |
77 | COO | [41]COO |
methyl acrylate |
1,3800 | 1,2000 |
78 | SIH3 | [42]SIH2 |
methylsilane |
1,6035 | 1,2632 |
79 | SIH2 | [42]SIH2 |
diethylsilane |
1,4443 | 1,0063 |
80 | SIH | [42]SIH2 |
heptamethyltrisiloxane |
1,2853 | 0,7494 |
81 | SI | [42]SIH2 |
hexamethyldisiloxane |
1,0470 | 0,4099 |
82 | SIH2O | [43]SIO |
1,3-dimethyldisiloxane |
1,4838 | 1,0621 |
83 | SIHO | [43]SIO |
1,1,3,3-tetramethyldisiloxane |
1,3030 | 0,7639 |
84 | SIO | [43]SIO |
octamethylcyclotetrasiloxane |
1,1044 | 0,4657 |
85 | NMP | [44]NMP |
n-methylpyrrolidone |
3,9810 | 3,2000 |
86 | CCL3F | [45]CCLF |
trichlorofluoromethane |
3,0356 | 2,6440 |
87 | CCL2F | [45]CCLF |
tetrachloro-1,2-difluoroethane |
2,2287 | 1,9160 |
88 | HCCL2F | [45]CCLF |
dichlorofluoromethane |
2,4060 | 2,1160 |
89 | HCCLF | [45]CCLF |
1-chloro-1,2,2,2-tetrafluoroethane |
1,6493 | 1,4160 |
90 | CCLF2 | [45]CCLF |
1,2-dichlorotetrafluoroethane |
1,8174 | 1,6480 |
91 | HCCLF2 | [45]CCLF |
chlorodifluoromethane |
1,9670 | 1,8280 |
92 | CCLF3 | [45]CCLF |
chlorotrifluoromethane |
2,1721 | 2,1000 |
93 | CCL2F2 | [45]CCLF |
dichlorodifluoromethane |
2,6243 | 2,3760 |
94 | AMH2 | [46]CON(AM) |
acetamide |
1,4515 | 1,2480 |
95 | AMHCH3 | [46]CON(AM) |
N-methylacetamide |
2,1905 | 1,7960 |
96 | AMHCH2 | [46]CON(AM) |
N-ethylacetamide |
1,9637 | 1,4880 |
97 | AM(CH3)2 | [46]CON(AM) |
N,N-dimethylacetamide |
2,8589 | 2,4280 |
98 | AMCH3CH2 | [46]CON(AM) |
N,N-methylethylacetamide |
2,6322 | 2,1200 |
99 | AM(CH2)2 | [46]CON(AM) |
N,N-diethylacetamide |
2,4054 | 1,8120 |
100 | C2H5O2 | [47]OCCOH |
2-ethoxyethanol |
2,1226 | 1,9040 |
101 | C2H4O2 | [47]OCCOH |
2-ethoxy-1-propanol |
1,8952 | 1,5920 |
102 | CH3S | [48]CH2S |
dimethylsulphide |
1,6130 | 1,3680 |
103 | CH2S | [48]CH2S |
diethylsulphide |
1,3863 | 1,0600 |
104 | CHS | [48]CH2S |
diisopropylsulphide |
1,1589 | 0,7480 |
105 | MORPH | [49]MORPH |
morpholine |
3,4740 | 2,7960 |
106 | C4H4S | [50]THIOPHEN |
thiophene |
2,8569 | 2,1400 |
107 | C4H3S | [50]THIOPHEN |
2-methylthiophene |
2,6908 | 1,8600 |
108 | C4H2S | [50]THIOPHEN |
2,3-dimethylthiophene |
2,5247 | 1,5800 |
109 | NCO | [51]NCO |
Butylisocyanate |
1,0567 | 0,7320 |
118 | (CH2)2SU | [55]SULFONES |
sulfolane |
2,6869 | 2,1200 |
119 | CH2CHSU | [55]SULFONES |
2,4 dimethyl sulfolane |
2,4595 | 1,8080 |
178 | IMIDAZOL | [84]IMIDAZOL |
1,3-Dimethylimidazolium |
2,0260 | 0,8680 |
179 | BTI | [85]BTI |
bis(trifluoromethylsulfonyl)imide |
5,7740 | 4,9320 |