Parameters of the Original UNIFAC Model

This page shows the published parameters for original UNIFAC. Many new, updated, and revised parameters can be obtained from UNIFAC Consortium.

[List of References]
[List of Interaction Parameters]
[List of Sub Groups and their Group Surfaces and Volumes]
[
List of Main Groups]
[Interaction Parameters Matrix
]

List of References

The parameters shown here have been published in the articles

  1. Skjold-Joergensen S., Kolbe B., Gmehling J., Rasmussen P., "Vapor-Liquid Equilibria by UNIFAC Group Contribution. Revision and Extension", Ind.Eng.Chem. Process Des.Dev., 18(4), 714-722, 1979
  2. Gmehling J., Rasmussen P., Fredenslund Aa., "Vapor-Liquid Equilibria by UNIFAC Group Contribution. Revision and Extension. 2", Ind.Eng.Chem. Process Des.Dev., 21(1), 118-127, 1982
  3. Macedo E.A., Weidlich U., Gmehling J., Rasmussen P., "Vapor-Liquid Equilibria by UNIFAC Group-Contribution. Revision and Extension. 3", Ind.Eng.Chem. Process Des.Dev., 22(4), 676-678, 1983
  4. Tiegs D., Gmehling J., Rasmussen P., Fredenslund A., "Vapor-Liquid Equilibria by UNIFAC Group Contribution. 4. Revision and Extension", Ind.Eng.Chem.Res., 26(1), 159-161, 1987
  5. Hansen H.K., Rasmussen P., Fredenslund A., Schiller M., Gmehling J., "Vapor-Liquid Equilibria by UNIFAC Group-Contribution. 5. Revision and Extension", Ind.Eng.Chem.Res., 30(10), 2352-2355, 1991
  6. Wittig R., Lohmann J., Gmehling J., "Vapor-Liquid Equilibria by UNIFAC Group Contribution. 6. Revision and Extension", Ind.Eng.Chem.Res., 42(1), 183-188, 2003

List of Interaction Parameters

i j Aij Aji
1 2 86.0200 -35.3600
1 3 61.1300 -11.1200
1 4 76.5000 -69.7000
1 5 986.5000 156.4000
1 6 697.2000 16.5100
1 7 1318.0000 300.0000
1 8 1333.0000 275.8000
1 9 476.4000 26.7600
1 10 677.0000 505.7000
1 11 232.1000 114.8000
1 12 507.0000 329.3000
1 13 251.5000 83.3600
1 14 391.5000 -30.4800
1 15 255.7000 65.3300
1 16 206.6000 -83.9800
1 17 920.7000 1139.0000
1 18 287.7700 -101.5600
1 19 597.0000 24.8200
1 20 663.5000 315.3000
1 21 35.9300 91.4600
1 22 53.7600 34.0100
1 23 24.9000 36.7000
1 24 104.3000 -78.4500
1 25 11.4400 106.8000
1 26 661.5000 -32.6900
1 27 543.0000 5541.0000
1 28 153.6000 -52.6500
1 29 184.4000 -7.4810
1 30 354.5500 -25.3100
1 31 3025.0000 139.9300
1 32 335.8000 128.0000
1 33 479.5000 -31.5200
1 34 298.9000 -72.8800
1 35 526.5000 50.4900
1 36 689.0000 -165.9000
1 37 -4.1890 47.4100
1 38 125.8000 -5.1320
1 39 485.3000 -31.9500
1 40 -2.8590 147.3000
1 41 387.1000 529.0000
1 42 -450.4000 -34.3600
1 43 252.7000 110.2000
1 44 220.3000 13.8900
1 45 -5.8690 30.7400
1 46 390.9000 27.9700
1 47 553.3000 -11.9200
1 48 187.0000 39.9300
1 49 216.1000 -23.6100
1 50 92.9900 -8.4790
1 51 699.1300 456.1900
1 55 808.5900 245.2100
1 84 -1243.0000 125.3600
1 85 637.6500 221.5600
2 3 38.8100 3.4460
2 4 74.1500 -113.6000
2 5 524.1000 457.0000
2 6 787.6000 -12.5200
2 7 270.6000 496.1000
2 8 526.1000 217.5000
2 9 182.6000 42.9200
2 10 448.7500 56.3000
2 11 37.8500 132.1000
2 12 333.5000 110.4000
2 13 214.5000 26.5100
2 14 240.9000 1.1630
2 15 163.9000 -28.7000
2 16 61.1100 -25.3800
2 17 749.3000 2000.0000
2 18 280.5000 -47.6300
2 19 336.9000 -40.6200
2 20 318.9000 1264.0000
2 21 -36.8700 40.2500
2 22 58.5500 -23.5000
2 23 -13.9900 51.0600
2 24 -109.7000 160.9000
2 25 100.1000 70.3200
2 26 357.5000 -1.9960
2 28 76.3000 16.6230
2 30 262.9000 82.6400
2 33 183.8000 174.6000
2 34 31.1400 41.3800
2 35 179.0000 64.0700
2 36 -52.8700 573.0000
2 37 -66.4600 124.2000
2 38 359.3000 -131.7000
2 39 -70.4500 249.0000
2 40 449.4000 62.4000
2 41 48.3300 1397.0000
2 44 86.4600 -16.1100
2 46 200.2000 9.7550
2 47 268.1000 132.4000
2 48 -617.0000 543.6000
2 49 62.5600 161.1000
2 55 200.9400 384.4500
2 84 -861.4600 -391.8100
2 85 424.9300 629.9600
3 4 167.0000 -146.8000
3 5 636.1000 89.6000
3 6 637.3500 -50.0000
3 7 903.8000 362.3000
3 8 1329.0000 25.3400
3 9 25.7700 140.1000
3 10 347.3000 23.3900
3 11 5.9940 85.8400
3 12 287.1000 18.1200
3 13 32.1400 52.1300
3 14 161.7000 -44.8500
3 15 122.8000 -22.3100
3 16 90.4900 -223.9000
3 17 648.2000 247.5000
3 18 -4.4490 31.8700
3 19 212.5000 -22.9700
3 20 537.4000 62.3200
3 21 -18.8100 4.6800
3 22 -144.4000 121.3000
3 23 -231.9000 288.5000
3 24 3.0000 -4.7000
3 25 187.0000 -97.2700
3 26 168.0400 10.3800
3 27 194.9000 1824.0000
3 28 52.0680 21.4970
3 29 -10.4300 28.4100
3 30 -64.6900 157.2900
3 31 210.3660 221.4000
3 32 113.3000 58.6800
3 33 261.3000 -154.2000
3 34 154.2600 -101.1200
3 35 169.9000 -2.5040
3 36 383.9000 -123.6000
3 37 -259.1000 395.8000
3 38 389.3000 -237.2000
3 39 245.6000 -133.9000
3 40 22.6700 140.6000
3 41 103.5000 317.6000
3 42 -432.3000 787.9000
3 43 238.9000 234.4000
3 44 30.0400 -23.8800
3 45 -88.1100 167.9000
3 47 333.3000 -86.8800
3 49 -59.5800 142.9000
3 50 -39.1600 23.9300
3 55 360.8200 47.0500
4 5 803.2000 25.8200
4 6 603.2500 -44.5000
4 7 5695.0000 377.6000
4 8 884.9000 244.2000
4 9 -52.1000 365.8000
4 10 586.8000 106.0000
4 11 5688.0000 -170.0000
4 12 197.8000 428.0000
4 13 213.1000 65.6900
4 14 19.0200 296.4000
4 15 -49.2900 223.0000
4 16 23.5000 109.9000
4 17 664.2000 762.8000
4 18 52.8000 49.8000
4 19 6096.0000 -138.4000
4 20 872.3000 89.8600
4 21 -114.1400 122.9100
4 22 -111.0000 140.7800
4 23 -80.2500 69.9000
4 24 -141.3000 134.7000
4 25 -211.0000 402.5000
4 26 3629.0000 -97.0500
4 27 4448.0000 -127.8000
4 28 -9.4510 40.6750
4 29 393.6000 19.5600
4 30 48.4900 128.8000
4 31 4975.0000 150.6400
4 32 259.0000 26.4100
4 33 210.0000 1112.0000
4 34 -152.5500 614.5200
4 35 4284.0000 -143.2000
4 36 -119.2000 397.4000
4 37 -282.5000 419.1000
4 38 101.4000 -157.3000
4 39 5629.0000 -240.2000
4 40 -245.3900 839.8300
4 41 69.2600 615.8000
4 44 46.3800 6.2140
4 47 421.9000 -19.4500
4 49 -203.6000 274.1000
4 50 184.9000 2.8450
4 55 233.5100 347.1300
5 6 -137.1000 249.1000
5 7 353.5000 -229.1000
5 8 -259.7000 -451.6000
5 9 84.0000 164.5000
5 10 -203.6000 529.0000
5 11 101.1000 245.4000
5 12 267.8000 139.4000
5 13 28.0600 237.7000
5 14 8.6420 -242.8000
5 15 42.7000 -150.0000
5 16 -323.0000 28.6000
5 17 -52.3900 -17.4000
5 18 170.0290 -132.3000
5 19 6.7120 185.4000
5 20 199.0000 -151.0000
5 21 75.6200 562.2000
5 22 65.2800 527.6000
5 23 -98.1200 742.1000
5 24 143.1000 856.3000
5 25 123.5000 325.7000
5 26 256.5000 261.6000
5 27 157.1000 561.6000
5 28 488.9000 609.8000
5 29 147.5000 461.6000
5 30 -120.4600 521.6300
5 31 -318.9300 267.6000
5 32 313.5000 501.3000
5 33 202.1000 524.9000
5 34 727.8000 68.9500
5 35 -202.1000 -25.8700
5 36 74.2700 389.3000
5 37 225.8000 738.9000
5 38 44.7800 649.7000
5 39 -143.9000 64.1600
5 41 190.3000 88.6300
5 42 -817.7000 1913.0000
5 43 -1712.8000 430.0600
5 44 -504.2000 796.9000
5 45 72.9600 794.4000
5 46 -382.7000 394.8000
5 47 -248.3000 517.5000
5 49 104.7000 -61.2000
5 50 57.6500 682.5000
5 55 215.8100 72.1900
5 84 -1840.8000 111.6500
5 85 56.2980 122.1900
6 7 -180.9500 289.6000
6 8 -101.7000 -265.2000
6 9 23.3900 108.6500
6 10 306.4200 -340.1800
6 11 -10.7200 249.6300
6 12 179.7000 227.8000
6 13 -128.6000 238.4000
6 14 359.3000 -481.6500
6 15 -20.9800 -370.3000
6 16 53.9000 -406.8000
6 17 489.7000 -118.1000
6 18 580.4800 -378.2400
6 19 53.2800 162.6000
6 20 -202.0000 339.8000
6 21 -38.3200 529.0000
6 22 -102.5400 669.9000
6 23 -139.3500 649.1000
6 24 -44.7600 709.6000
6 25 -28.2500 612.8000
6 26 75.1400 252.5600
6 27 457.8800 511.2900
6 28 -31.0900 914.2000
6 29 17.5000 448.6000
6 30 -61.7600 287.0000
6 31 -119.2000 240.8000
6 32 212.1000 431.3000
6 33 106.3000 494.7000
6 34 -119.1000 967.7100
6 35 -399.3000 695.0000
6 36 -5.2240 218.8000
6 37 33.4700 528.0000
6 38 -48.2500 645.9000
6 39 -172.4000 172.2000
6 41 165.7000 171.0000
6 45 -52.1000 762.7000
6 48 37.6300 420.0000
6 49 -59.4000 -89.2400
6 50 -46.0100 597.8000
6 55 150.0200 265.7500
7 8 324.5000 -601.8000
7 9 -195.4000 472.5000
7 10 -116.0000 480.8000
7 11 72.8700 200.8000
7 12 233.8700 124.6300
7 13 540.5000 -314.7000
7 14 48.8900 -330.4000
7 15 168.0000 -448.2000
7 16 304.0000 -598.8000
7 17 243.2000 -341.6000
7 18 459.0000 -332.9000
7 19 112.6000 242.8000
7 20 -14.0900 -66.1700
7 21 325.4400 698.2400
7 22 370.4000 708.6900
7 23 353.6800 826.7600
7 24 497.5400 1201.0000
7 25 133.9000 -274.5000
7 26 220.6000 417.9000
7 27 399.5000 360.7000
7 28 887.1000 1081.0000
7 30 188.0260 23.4840
7 31 12.7200 -137.4000
7 33 777.1000 79.1800
7 35 -139.0000 -240.0000
7 36 160.8000 386.6000
7 39 319.0000 -287.1000
7 41 -197.5000 284.4000
7 42 -363.8000 180.2000
7 44 -452.2000 832.2000
7 46 835.6000 -509.3000
7 47 139.6000 -205.7000
7 49 407.9000 -384.3000
7 55 -255.6300 627.3900
8 9 -356.1000 -133.1000
8 10 -271.1000 -155.6000
8 11 -449.4000 -36.7200
8 12 -32.5200 -234.2500
8 13 -162.8742 -178.5461
8 14 -832.9700 -870.8000
8 17 119.9000 -253.1000
8 18 -305.5000 -341.6000
8 20 408.9000 -11.0000
8 22 517.2700 1633.5000
8 24 1827.0000 10000.0000
8 25 6915.0000 622.3000
8 27 -413.4800 815.1200
8 28 8483.5000 1421.3000
8 31 -687.1000 838.4000
8 41 -494.2000 -167.3000
8 44 -659.0000 -234.7000
8 50 1005.0000 810.5000
9 10 -37.3600 128.0000
9 11 -213.7000 372.2000
9 12 -190.4000 385.4000
9 13 -103.6000 191.1000
9 15 -174.2000 394.6000
9 16 -169.0000 225.3000
9 17 6201.0000 -450.3000
9 18 7.3410 29.1000
9 19 481.7000 -287.5000
9 20 669.4000 -297.8000
9 21 -191.6900 286.2800
9 22 -130.3000 82.8600
9 23 -354.5500 552.1000
9 24 -39.2000 372.0000
9 25 -119.8000 518.4000
9 26 137.5000 -142.6100
9 27 548.5000 -101.5000
9 28 216.1380 303.6570
9 29 -46.2800 160.6000
9 30 -163.7000 317.5000
9 31 71.4600 135.4000
9 32 53.5900 138.0000
9 33 245.2000 -142.6000
9 34 -246.6000 443.6150
9 35 -44.5800 110.4000
9 36 -63.5000 114.5500
9 37 -34.5700 -40.9000
9 39 -61.7000 97.0400
9 41 -18.8000 123.4000
9 42 -588.9000 992.4000
9 47 37.5400 156.4000
9 50 -162.6000 278.8000
10 11 -110.3000 185.1000
10 12 766.0000 -236.5000
10 13 304.1000 -7.8380
10 19 -106.4000 224.6600
10 20 497.5000 -165.5000
10 21 751.9000 -47.5100
10 22 67.5200 190.6000
10 23 -483.7000 242.8000
10 32 117.0000 245.9000
10 34 2.2100 -55.8700
10 36 -339.2000 354.0000
10 37 172.4000 183.8000
10 39 -268.8000 13.8900
10 41 -275.5000 577.5000
11 12 -241.8000 1167.0000
11 13 -235.7000 461.3000
11 15 -73.5000 136.0000
11 16 -196.7000 2888.6001
11 17 475.5000 -294.8000
11 18 -0.1300 8.8700
11 19 494.6000 -266.6000
11 20 660.2000 -256.3000
11 21 -34.7400 35.3800
11 22 108.8500 -132.9500
11 23 -209.6600 176.4500
11 24 54.5700 129.4900
11 25 442.4000 -171.1000
11 26 -81.1300 129.3000
11 28 183.0460 243.7750
11 30 202.2500 -146.3100
11 31 -101.7000 152.0000
11 32 148.3000 21.9200
11 33 18.8800 24.3700
11 34 71.4800 -111.4500
11 35 52.0800 41.5700
11 36 -28.6100 175.5300
11 37 -275.2000 611.3000
11 39 85.3300 -82.1200
11 41 560.2000 -234.9000
11 47 151.8000 -3.4440
12 13 -234.0000 457.3000
12 18 -233.4000 554.4000
12 19 -47.2500 99.3700
12 20 -268.1000 193.9000
12 22 31.0000 80.9900
12 23 -126.2000 235.6000
12 24 179.7000 351.9000
12 25 24.2800 383.3000
12 29 103.9000 201.5000
12 33 298.1300 -92.2600
12 37 -11.4000 134.5000
12 39 308.9000 -116.7000
12 41 -122.3000 145.4000
13 14 -78.3600 222.1000
13 15 251.5000 -56.0800
13 16 5422.2998 -194.1000
13 17 -46.3900 285.3600
13 18 213.2000 -156.1000
13 19 -18.5100 38.8100
13 20 664.6000 -338.5000
13 21 301.1400 225.3900
13 22 137.7700 -197.7100
13 23 -154.3000 -20.9300
13 24 47.6700 113.9000
13 25 134.8000 -25.1500
13 26 95.1800 -94.4900
13 27 155.1100 220.6600
13 28 140.8960 112.3820
13 29 -8.5380 63.7100
13 30 170.1000 -87.3100
13 31 -20.1100 9.2070
13 32 -149.5000 476.6000
13 33 -202.3000 736.4000
13 34 -156.5700 173.7700
13 35 128.8000 -93.5100
13 37 240.2000 -217.9000
13 38 -273.9500 167.3000
13 39 254.8000 -158.2000
13 40 -172.5100 278.1500
13 41 417.0000 -247.8000
13 42 1338.0000 448.5000
14 15 -107.2000 127.4000
14 16 -41.1100 38.8900
14 17 -200.7000 -15.0700
14 19 358.9000 -157.3000
14 21 -82.9200 131.2000
14 24 -99.8100 261.1000
14 25 30.0500 108.5000
14 29 -70.1400 106.7000
14 35 874.1900 -366.5100
14 39 -164.0000 49.7000
14 42 -664.4000 961.8000
14 43 275.9000 -125.2000
15 16 -189.2000 865.9000
15 17 138.5400 64.3000
15 18 431.4900 -207.6600
15 19 147.1000 -108.5000
15 24 71.2300 91.1300
15 25 -18.9300 102.2000
15 31 939.0700 -213.7400
15 38 570.9000 -198.8000
15 39 -255.2200 10.0300
15 41 -38.7700 284.5000
15 42 448.1000 1464.2000
15 43 -1327.0000 1603.8000
16 17 287.4300 -24.4600
16 19 1255.1000 -446.8600
16 21 -182.9100 151.3800
16 22 -73.8500 -141.4000
16 23 -352.9000 -293.7000
16 24 -262.0000 316.9000
16 25 -181.9000 2951.0000
16 35 243.1000 -257.2000
16 38 -196.3120 116.4780
16 39 22.0500 -185.2000
17 18 89.7000 117.4000
17 19 -281.6000 777.4000
17 20 -396.0000 493.8000
17 21 287.0000 429.7000
17 22 -111.0000 140.8000
17 24 882.0000 898.2000
17 25 617.5000 334.9000
17 27 -139.3000 134.9000
17 31 0.1004 192.3000
17 39 -334.4000 343.7000
17 41 -89.4200 -22.1000
18 19 -169.6700 134.2800
18 20 -153.7000 -313.5000
18 22 -351.6000 587.3000
18 23 -114.7300 18.9800
18 24 -205.3000 368.5000
18 25 -2.1700 20.1800
18 27 2845.0000 2475.0000
18 33 -60.7800 -42.7100
18 37 160.7000 281.6000
18 38 -158.8000 159.8000
18 50 -136.6000 221.4000
19 20 205.2700 92.0700
19 21 4.9330 54.3200
19 22 -152.7000 258.6000
19 23 -15.6200 74.0400
19 24 -54.8600 491.9500
19 25 -4.6240 363.5000
19 26 -0.5150 0.2830
19 28 230.8520 335.7430
19 29 0.4604 161.0000
19 31 177.5000 169.6000
19 33 -62.1700 136.9000
19 34 -203.0200 329.1200
19 36 81.5700 -42.3100
19 37 -55.7700 335.2000
19 39 -151.5000 150.6000
19 41 120.3000 -61.6000
19 47 16.2300 119.2000
20 21 13.4100 519.1000
20 22 -44.7000 543.3000
20 23 39.6300 504.2000
20 24 183.4000 631.0000
20 25 -79.0800 993.4000
20 30 -208.9000 570.6000
20 32 228.4000 616.6000
20 33 -95.0000 5256.0000
20 35 -463.6000 -180.2000
20 37 -11.1600 898.2000
20 39 -228.0000 -97.7700
20 41 -337.0000 1179.0000
20 46 -322.3000 -70.2500
21 22 108.3100 -84.5300
21 23 249.1500 -157.1000
21 24 62.4200 11.8000
21 25 153.0000 -129.7000
21 26 32.7300 113.0000
21 27 86.2000 1971.0000
21 28 450.0880 -73.0920
21 29 59.0200 -27.9400
21 30 65.5600 -39.4600
21 32 2.2200 179.2500
21 33 344.4000 -262.3000
21 37 -168.2000 383.2000
21 39 6.5700 -55.2100
21 41 63.6700 182.2000
22 23 0.0000 0.0000
22 24 56.3300 17.9700
22 25 223.1000 -8.3090
22 26 108.9000 -9.6390
22 30 149.5600 -116.2100
22 32 177.6000 -40.8200
22 33 315.9000 -174.5000
22 35 215.0000 -215.0000
22 37 -91.8000 301.9000
22 39 -160.2800 397.2400
22 41 -96.8700 305.4000
22 47 361.1000 -194.7000
23 24 -30.1000 51.9000
23 25 192.1000 -0.2266
23 28 116.6120 -26.0580
23 30 -64.3800 48.4840
23 32 86.4000 21.7600
23 33 168.8000 -46.8000
23 35 363.7000 -343.6000
23 37 111.2000 -149.8000
23 41 255.8000 -193.0000
23 44 -35.6800 -196.2000
23 48 565.9000 -363.1000
24 25 -75.9700 248.4000
24 26 490.8800 -34.6800
24 27 534.7000 514.6000
24 28 132.2000 -60.7100
24 30 546.6800 -133.1600
24 32 247.8000 48.4900
24 33 146.6000 77.5500
24 35 337.7000 -58.4300
24 36 369.4900 -85.1480
24 37 187.1000 -134.2000
24 38 215.2000 -124.6000
24 39 498.6000 -186.7000
24 41 256.5000 335.7000
24 43 233.1000 70.8100
24 47 423.1000 3.1630
24 48 63.9500 -11.3000
24 50 108.5000 -79.3400
24 55 585.1900 75.0400
25 26 132.7000 132.9000
25 27 2213.0000 -123.1000
25 33 593.4000 -185.3000
25 35 1337.3700 -334.1200
25 39 5143.1401 -374.1600
25 40 309.5800 33.9500
25 41 -71.1800 956.1000
25 44 -209.7000 161.5000
25 47 434.1000 7.0820
26 27 533.2000 -85.1200
26 28 320.2000 277.8000
26 31 139.8220 481.3480
26 32 304.3000 64.2800
26 33 10.1700 125.3000
26 34 -27.7010 174.4330
26 37 10.7600 379.4000
26 39 -223.1000 223.6000
26 41 248.4000 -124.7000
26 45 -218.9000 844.0000
26 50 -4.5650 176.3000
27 32 2990.0000 2448.0000
27 33 -124.0000 4288.0000
28 32 292.7000 -27.4500
28 37 -47.3700 167.9000
28 41 469.8000 885.5000
29 35 31.6600 85.7000
29 39 78.9200 -71.0000
29 44 1004.2000 -274.1000
29 48 -18.2700 6.9710
30 41 43.3700 -64.2800
31 35 -417.2000 535.8000
31 39 302.2000 -191.7000
31 41 347.8000 -264.3000
31 44 -262.0000 262.0000
31 47 -353.5000 515.8000
32 33 6.3700 37.1000
32 41 68.5500 288.1000
33 35 32.9000 -111.2000
33 37 -48.3300 322.4200
33 39 336.2500 -176.2600
33 41 -195.1000 627.7000
34 37 2073.2000 631.5000
34 39 -119.8000 6.6990
35 39 -97.7100 136.6000
35 41 153.7000 -29.3400
36 37 -208.8000 837.2000
36 39 -8.8040 5.1500
36 41 423.4000 -53.9100
37 39 255.0000 -137.7000
37 41 730.8000 -198.0000
37 44 26.3500 -66.3100
37 48 2429.0000 148.9000
38 39 -110.6500 50.0600
38 40 -117.1700 185.6000
39 40 -5.5790 55.8000
39 41 72.3100 -28.6500
40 45 111.8000 -32.1700
41 47 122.4000 101.2000
42 43 -2166.0000 745.3000
84 85 1517.5000 -1869.9000

List of Sub Groups and their Group Surfaces and Volumes

This table also shows the assignment of sub groups to the coressponding main groups.

No. Subgroup Name Maingroup R Q
1 CH3 [1]CH2 0.9011 0.8480
2 CH2 [1]CH2 0.6744 0.5400
3 CH [1]CH2 0.4469 0.2280
4 C [1]CH2 0.2195 0.0000
5 CH2=CH [2]C=C 1.3454 1.1760
6 CH=CH [2]C=C 1.1167 0.8670
7 CH2=C [2]C=C 1.1173 0.9880
8 CH=C [2]C=C 0.8886 0.6760
9 ACH [3]ACH 0.5313 0.4000
10 AC [3]ACH 0.3652 0.1200
11 ACCH3 [4]ACCH2 1.2663 0.9680
12 ACCH2 [4]ACCH2 1.0396 0.6600
13 ACCH [4]ACCH2 0.8121 0.3480
14 OH [5]OH 1.0000 1.2000
15 CH3OH [6]CH3OH 1.4311 1.4320
16 H2O [7]H2O 0.9200 1.4000
17 ACOH [8]ACOH 0.8952 0.6800
18 CH3CO [9]CH2CO 1.6724 1.4880
19 CH2CO [9]CH2CO 1.4457 1.1800
20 CHO [10]CHO 0.9980 0.9480
21 CH3COO [11]CCOO 1.9031 1.7280
22 CH2COO [11]CCOO 1.6764 1.4200
23 HCOO [12]HCOO 1.2420 1.1880
24 CH3O [13]CH2O 1.1450 1.0880
25 CH2O [13]CH2O 0.9183 0.7800
26 CHO [13]CH2O 0.6908 0.4680
27 THF [13]CH2O 0.9183 1.1000
28 CH3NH2 [14]CNH2 1.5959 1.5440
29 CH2NH2 [14]CNH2 1.3692 1.2360
30 CHNH2 [14]CNH2 1.1417 0.9240
31 CH3NH [15]CNH 1.4337 1.2440
32 CH2NH [15]CNH 1.2070 0.9360
33 CHNH [15]CNH 0.9795 0.6240
34 CH3N [16](C)3N 1.1865 0.9400
35 CH2N [16](C)3N 0.9597 0.6320
36 ACNH2 [17]ACNH2 1.0600 0.8160
37 C5H5N [18]PYRIDINE 2.9993 2.1130
38 C5H4N [18]PYRIDINE 2.8332 1.8330
39 C5H3N [18]PYRIDINE 2.6670 1.5530
40 CH3CN [19]CCN 1.8701 1.7240
41 CH2CN [19]CCN 1.6434 1.4160
42 COOH [20]COOH 1.3013 1.2240
43 HCOOH [20]COOH 1.5280 1.5320
44 CH2CL [21]CCL 1.4654 1.2640
45 CHCL [21]CCL 1.2380 0.9520
46 CCL [21]CCL 1.0106 0.7240
47 CH2CL2 [22]CCL2 2.2564 1.9880
48 CHCL2 [22]CCL2 2.0606 1.6840
49 CCL2 [22]CCL2 1.8016 1.4480
50 CHCL3 [23]CCL3 2.8700 2.4100
51 CCL3 [23]CCL3 2.6401 2.1840
52 CCL4 [24]CCL4 3.3900 2.9100
53 ACCL [25]ACCL 1.1562 0.8440
54 CH3NO2 [26]CNO2 2.0086 1.8680
55 CH2NO2 [26]CNO2 1.7818 1.5600
56 CHNO2 [26]CNO2 1.5544 1.2480
57 ACNO2 [27]ACNO2 1.4199 1.1040
58 CS2 [28]CS2 2.0570 1.6500
59 CH3SH [29]CH3SH 1.8770 1.6760
60 CH2SH [29]CH3SH 1.6510 1.3680
61 FURFURAL [30]FURFURAL 3.1680 2.4840
62 DOH [31]DOH 2.4088 2.2480
63 I [32]I 1.2640 0.9920
64 BR [33]BR 0.9492 0.8320
65 CH=-C [34]C=-C 1.2920 1.0880
66 C=-C [34]C=-C 1.0613 0.7840
67 DMSO [35]DMSO 2.8266 2.4720
68 ACRY [36]ACRY 2.3144 2.0520
69 CL-(C=C) [37]CLCC 0.7910 0.7240
70 C=C [2]C=C 0.6605 0.4850
71 ACF [38]ACF 0.6948 0.5240
72 DMF [39]DMF 3.0856 2.7360
73 HCON(.. [39]DMF 2.6322 2.1200
74 CF3 [40]CF2 1.4060 1.3800
75 CF2 [40]CF2 1.0105 0.9200
76 CF [40]CF2 0.6150 0.4600
77 COO [41]COO 1.3800 1.2000
78 SIH3 [42]SIH2 1.6035 1.2632
79 SIH2 [42]SIH2 1.4443 1.0063
80 SIH [42]SIH2 1.2853 0.7494
81 SI [42]SIH2 1.0470 0.4099
82 SIH2O [43]SIO 1.4838 1.0621
83 SIHO [43]SIO 1.3030 0.7639
84 SIO [43]SIO 1.1044 0.4657
85 NMP [44]NMP 3.9810 3.2000
86 CCL3F [45]CCLF 3.0356 2.6440
87 CCL2F [45]CCLF 2.2287 1.9160
88 HCCL2F [45]CCLF 2.4060 2.1160
89 HCCLF [45]CCLF 1.6493 1.4160
90 CCLF2 [45]CCLF 1.8174 1.6480
91 HCCLF2 [45]CCLF 1.9670 1.8280
92 CCLF3 [45]CCLF 2.1721 2.1000
93 CCL2F2 [45]CCLF 2.6243 2.3760
94 AMH2 [46]CON(AM) 1.4515 1.2480
95 AMHCH3 [46]CON(AM) 2.1905 1.7960
96 AMHCH2 [46]CON(AM) 1.9637 1.4880
97 AM(CH3)2 [46]CON(AM) 2.8589 2.4280
98 AMCH3CH2 [46]CON(AM) 2.6322 2.1200
99 AM(CH2)2 [46]CON(AM) 2.4054 1.8120
100 C2H5O2 [47]OCCOH 2.1226 1.9040
101 C2H4O2 [47]OCCOH 1.8952 1.5920
102 CH3S [48]CH2S 1.6130 1.3680
103 CH2S [48]CH2S 1.3863 1.0600
104 CHS [48]CH2S 1.1589 0.7480
105 MORPH [49]MORPH 3.4740 2.7960
106 C4H4S [50]THIOPHEN 2.8569 2.1400
107 C4H3S [50]THIOPHEN 2.6908 1.8600
108 C4H2S [50]THIOPHEN 2.5247 1.5800
109 NCO [51]NCO 1.0567 0.7320
118 (CH2)2SU [55]SULFONES 2.6869 2.1200
119 CH2CHSU [55]SULFONES 2.4595 1.8080
178 IMIDAZOL [84]IMIDAZOL 2.0260 0.8680
179 BTI [85]BTI 5.7740 4.9320

List of Main Groups

This table shows the list of main groups and the sub group belonging to every main group.

No. Maingroup Name Subgroups
1 CH2 [1]CH3 [2]CH2 [3]CH [4]C
2 C=C [5]CH2=CH [6]CH=CH [7]CH2=C [8]CH=C [70]C=C
3 ACH [9]ACH [10]AC
4 ACCH2 [11]ACCH3 [12]ACCH2 [13]ACCH
5 OH [14]OH
6 CH3OH [15]CH3OH
7 H2O [16]H2O
8 ACOH [17]ACOH
9 CH2CO [18]CH3CO [19]CH2CO
10 CHO [20]CHO
11 CCOO [21]CH3COO [22]CH2COO
12 HCOO [23]HCOO
13 CH2O [24]CH3O [25]CH2O [26]CHO [27]THF
14 CNH2 [28]CH3NH2 [29]CH2NH2 [30]CHNH2
15 CNH [31]CH3NH [32]CH2NH [33]CHNH
16 (C)3N [34]CH3N [35]CH2N
17 ACNH2 [36]ACNH2
18 PYRIDINE [37]C5H5N [38]C5H4N [39]C5H3N
19 CCN [40]CH3CN [41]CH2CN
20 COOH [42]COOH [43]HCOOH
21 CCL [44]CH2CL [45]CHCL [46]CCL
22 CCL2 [47]CH2CL2 [48]CHCL2 [49]CCL2
23 CCL3 [50]CHCL3 [51]CCL3
24 CCL4 [52]CCL4
25 ACCL [53]ACCL
26 CNO2 [54]CH3NO2 [55]CH2NO2 [56]CHNO2
27 ACNO2 [57]ACNO2
28 CS2 [58]CS2
29 CH3SH [59]CH3SH [60]CH2SH
30 FURFURAL [61]FURFURAL
31 DOH [62]DOH
32 I [63]I
33 BR [64]BR
34 C=-C [65]CH=-C [66]C=-C
35 DMSO [67]DMSO
36 ACRY [68]ACRY
37 CLCC [69]CL-(C=C)
38 ACF [71]ACF
39 DMF [72]DMF [73]HCON(..
40 CF2 [74]CF3 [75]CF2 [76]CF
41 COO [77]COO
42 SIH2 [78]SIH3 [79]SIH2 [80]SIH [81]SI
43 SIO [82]SIH2O [83]SIHO [84]SIO
44 NMP [85]NMP
45 CCLF [86]CCL3F [87]CCL2F [88]HCCL2F [89]HCCLF [90]CCLF2 [91]HCCLF2 [92]CCLF3 [93]CCL2F2
46 CON(AM) [94]AMH2 [95]AMHCH3 [96]AMHCH2 [97]AM(CH3)2 [98]AMCH3CH2 [99]AM(CH2)2
47 OCCOH [100]C2H5O2 [101]C2H4O2
48 CH2S [102]CH3S [103]CH2S [104]CHS
49 MORPH [105]MORPH
50 THIOPHEN [106]C4H4S [107]C4H3S [108]C4H2S
51 NCO [109]NCO
55 SULFONES [118](CH2)2SU [119]CH2CHSU
84 IMIDAZOL [178]IMIDAZOL
85 BTI [179]BTI

Interaction Parameters Matrix

UNIFAC Published Parameters