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
- 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
- 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
- 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
- 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
- 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
- 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
