UNIFAC 1/18/2012 1:42:33 PM C=C 2 + ACH 3 ++ ACCH2 4 +++ OH 5 ++++ CH3OH 6 +++++ H2O 7 ++++++ ACOH 8 +++++++ CH2CO 9 ++++++++ CHO 10 +++++++++ CCOO 11 ++++++++++ HCOO 12 +++++++++++ CH2O 13 ++++++++++++ CNH2 14 ++++++++ + CNH 15 +++++++ + + ++ (C)3N 16 +++++++ + + +++ ACNH2 17 +++++++++ + ++++ PYRIDINE 18 +++++++++ +++ + + CCN 19 +++++++ ++++++++++ COOH 20 +++++++++++++ +++ CCL 21 +++++++ +++ ++ ++ ++ CCL2 22 +++++++++++++ ++++++ CCL3 23 +++++++ +++++ + +++++ CCL4 24 +++++++++ +++++++++++++ ACCL 25 +++++++++ ++++++++++++++ CNO2 26 +++++++ + + + + ++ ++ ACNO2 27 + +++++++ + ++ + +++ CS2 28 +++++++++ + + + + ++ + CH3SH 29 + ++++ + +++ + + FURFURAL 30 +++++++ + + + +++++ DOH 31 + +++++++ + + + + + + I 32 + ++++ +++ + +++++ +++ BR 33 +++++++ + +++ ++++++++++ + C=-C 34 ++++++ +++ + + + DMSO 35 +++++++ + + ++ + + ++++ + + + ACRY 36 +++++++ +++ + + CLCC 37 ++++++ +++++ +++++++ + + ++ + ACF 38 ++++++ + ++ + + DMF 39 +++++++ +++++++++ ++++ +++ + + ++++++ CF2 40 ++++ + + ++ COO 41 +++++++++++++ + + ++++++++ + ++++ +++ + SIH2 42 + + + + + +++ SIO 43 + + + ++ + + NMP 44 +++++ ++ + + + + + CCLF 45 + + ++ + + CON (AM) 46 ++ + + + OCCOH 47 +++++ + + + + + ++ + + CH2S 48 ++ + ++ + + MORPH 49 +++++++ THIOPHEN 50 + ++++ ++ + + + NCO 51 + SULFONES 55 +++++++ + IMIDAZOL 84 ++ + BTI 85 ++ + + 1 2 3 4 5 6 7 8 9 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 Group i Group 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 No. Main group 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 No. Subgroup name Main group 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