mod. 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+++++ CY-CH2O 43 +++++++ + + +++ +++++ +++ + + +++ + HCOOH 44 + ++ + +++ ++ + + CHCL3 45 +++++++ + +++ + +++++ ++ + + + + ++ CY-CONC 46 +++++ + + CONR 47 +++++++ + + +++++ + + + CONR2 48 +++++++ + + + + + + + + ACS 52 ++++++ ++ + + + + + EPOXIDES 53 +++++++ CARBONAT 55 ++++ + SULFONE 56 +++++++ + ++ IMIDAZOL 84 +++++++ + ++ BTI 85 +++++++ + ++ + PYRROL 87 ++++ + + BF4 89 + + PYRIDIN 90 ++ + + + OTF 91 ++ + 1 2 3 4 5 6 7 8 9 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 Group i Group j Aij Bij Cij Aji Bji Cji -------------------------------------------------------------------------------------------- 1 2 189.6600 -0.2723 -95.4180 0.0617 1 3 114.2000 0.0933 16.0700 -0.2998 1 4 7.3390 -0.4538 47.2000 0.3575 1 5 2777.0000 -4.6740 1.5510e-03 1606.0000 -4.7460 9.1810e-04 1 6 2409.4001 -3.0099 82.5930 -0.4857 1 7 1391.3000 -3.6156 1.1440e-03 -17.2530 0.8389 9.0210e-04 1 8 1381.0000 -0.9977 1987.0000 -4.6150 1 9 433.6000 0.1473 199.0000 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843.0900 -2.6350 7.0404e-04 7 44 -804.2800 2.8280 594.4500 -2.2535 7 45 509.3000 -0.2900 -523.8000 3.1580 7 46 659.2200 -1.8841 -588.2100 0.9707 7 47 934.6700 -4.4232 6.0540e-03 -649.3100 1.3487 -1.5860e-03 7 48 64.4400 -0.0094 -439.5800 0.3142 7 53 499.4400 -6.6553 1.6560e-02 952.5700 -0.8437 -4.8000e-03 7 56 -302.9300 0.5975 652.8600 -1.8013 7 84 620.1000 0.9286 2.9528e-04 150.3100 0.3649 2.5373e-03 7 85 58.3720 -0.1352 1.1873e-03 275.1500 -1.0843 -4.9256e-05 8 9 -145.2000 -0.7380 -666.8000 1.9180 8 10 5.6040 -410.2100 8 11 -212.9000 -224.4000 8 13 -329.3000 -80.5800 8 17 542.0000 -6.7920 1.6550e-02 -131.1000 -0.9399 4.6900e-04 8 18 -4080.9001 12.8590 -1.0100e-02 -41.5940 -3.5887 4.0000e-03 8 20 401.8800 281.0800 8 24 2356.0000 -3.3470 2157.0000 -3.7180 8 25 555.5000 1554.0000 8 31 -309.0000 191.7000 8 42 391.2000 -0.8799 3630.0000 -6.2300 8 52 4911.3999 9.8501 2332.5000 -4.0832 9 10 197.6000 -93.0800 9 11 -16.4860 -0.2792 33.4150 0.2191 9 12 -83.5700 101.3000 9 13 3645.0000 -26.9100 4.7570e-02 695.8000 -0.9619 -2.4620e-03 9 15 -47.9700 119.5000 9 16 -389.6000 0.1944 1.8630e-03 2831.0000 -13.0100 1.5580e-02 9 17 1732.0000 -9.8960 1.4100e-02 1460.0000 -13.7300 2.9170e-02 9 18 -1908.7001 4.1057 307.1600 -0.8161 9 19 -191.0000 0.6835 79.0800 -0.3808 9 20 -109.5100 0.9689 178.2200 -0.9168 9 21 -99.9760 55.2700 9 22 -18.6950 -0.5261 -218.9400 1.0749 9 23 810.1700 -3.2209 2.1443e-03 -48.6410 -0.7950 3.7129e-03 9 24 -208.7100 0.8293 -1.4000e-03 155.7300 1.4412 -2.5000e-03 9 25 1297.0000 -1.3650 -2.2530e-02 1375.0000 2.4990 6.3090e-03 9 26 -35.8900 -0.1009 -32.6000 0.0847 9 27 -169.6000 2.9860 -328.1000 0.3045 9 28 419.9000 0.0977 315.3000 -0.5617 9 29 2.7140 64.4100 9 30 -986.0000 3.8470 277.0000 -1.3570 9 31 478.5000 -1.1480 -72.5800 0.4909 9 32 346.6000 -0.7017 -182.0000 0.7905 9 33 -717.7600 2.9431 319.6900 -1.4362 9 34 -62.4300 -0.8977 -481.2000 9.6040 9 35 -76.8700 0.5372 38.0600 -0.5189 9 37 64.0100 -1.0770 -153.4000 3.1430 9 39 80.7920 -3.7020 1.1586e-02 1955.5000 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283.6400 1.5491 20 39 -421.2100 93.7730 20 41 -271.1760 1.4107 218.9740 -0.8061 20 42 1060.0000 -2.8220 578.3000 1.4930 20 43 720.4500 -1.5187 -140.7700 0.3090 20 44 -65.6310 -14.0160 20 45 508.7200 -1.4005 -386.9300 2.3961 20 47 -369.3100 -0.2900 20 48 -400.8600 -244.6900 21 22 70.7900 -66.2100 21 23 592.4000 -4.2459 6.9046e-03 603.2900 -3.9770 6.2484e-03 21 24 16.3400 0.0729 95.0500 -0.2348 21 25 3985.0000 -15.7000 15.6200 -1.0990 21 26 24.4400 -0.4713 142.1000 -0.1530 21 27 1248.0000 -2.0400 1295.0000 -4.2240 21 28 295.9000 -137.7000 21 30 666.0000 -390.6000 21 33 128.8000 -0.2077 -92.6800 -0.0131 21 37 280.0000 -207.3000 21 39 -70.4500 -59.2900 21 42 -31.4200 -0.2480 370.6000 -0.3220 21 43 -325.7700 2.0412 70.0750 -1.1490 21 44 530.3000 17.0520 21 45 207.1200 -0.4396 -175.2900 0.3274 22 23 187.4300 -3.4460 6.7179e-03 1468.9000 -5.0000 3.7010e-03 22 24 46.2900 -0.2115 46.0300 0.0539 22 25 3353.0000 -14.2000 368.6000 -1.7480 22 26 822.4000 -2.0500 -423.1000 0.8154 22 30 -174.6000 106.3000 22 32 132.7000 -0.1183 -23.8100 -0.0920 22 33 -139.6000 1.0220 96.4000 -0.7760 22 35 -178.3000 0.7426 -39.4500 -0.8556 22 37 160.7000 -135.9000 22 39 -147.6400 75.4500 22 42 10.7000 -0.2702 224.4000 -0.1399 22 43 108.8300 -0.8606 -358.5700 1.3307 22 45 7.3664 0.4046 -1.6641 -0.3783 22 48 102.8000 -0.0879 -446.8600 0.4276 23 24 -323.1700 1.1973 350.9200 -1.3456 23 33 599.8200 -364.7600 23 37 325.8100 -199.8700 24 25 -131.8000 9.8020 -3.5820e-02 972.1000 -6.8200 9.2190e-03 24 26 441.5000 -0.5353 -65.7400 0.0967 24 27 3286.0000 167.5000 24 28 9.3620 1.0330 52.0100 -0.9095 24 30 750.2000 0.8165 100.5000 -0.8269 24 32 49.5100 0.6829 186.4000 -0.7294 24 33 203.2000 -1.3280 -1360.0000 7.4020 24 35 325.2000 0.4405 -60.8900 -0.6321 24 36 902.0000 -194.9000 24 37 220.6000 0.3756 -134.4000 -0.3226 24 38 197.4000 -0.4858 -98.9800 -0.0213 24 39 512.7000 0.0270 -168.4000 -0.1230 24 42 -37.1830 -0.0478 60.7800 0.0243 24 43 190.4500 0.0127 -131.8700 -0.0142 24 45 22.7790 0.0421 14.9470 -0.1109 24 52 1366.3000 -3.8385 -580.4600 1.1653 24 56 120.5900 1.2816 261.1500 -0.8815 25 26 3986.0000 25.0000 3638.0000 -14.2500 25 27 -184.5000 2.2806 2926.0200 -1.8141 25 33 -69.8800 981.5000 25 39 -12.7100 -0.4758 472.4900 -0.5503 25 42 1326.0000 -3.9260 2698.0000 -12.4300 25 43 96.8550 -1.2993 2991.9001 -9.3959 25 45 -27.1610 0.6110 4235.3003 -16.9540 26 27 85.6000 986.0000 26 28 68.8700 3.2170 655.7000 -2.2030 26 32 643.8000 -0.7376 17.8100 -0.2245 26 33 9.2580 -0.1079 121.4000 0.0540 26 34 -70.2400 132.2000 26 37 159.0000 108.4000 26 39 606.9000 -340.9000 26 42 119.3000 -0.5691 522.9000 -0.2485 26 43 53.7500 -47.0890 26 52 324.6200 -1.1828 11.4420 0.7866 27 33 505.4000 81.4450 27 42 2004.0000 -4.5000 2600.0000 -4.8000 28 32 212.4000 -0.3692 200.6000 -0.2280 28 37 -93.3100 -0.1286 319.4000 0.0342 28 42 29.4500 -0.9194 92.4000 1.1910 28 43 166.5600 -1.0407 1.0902 1.5927 28 45 89.7440 -1.0122 40.9870 1.1526 29 35 467.1000 -360.0000 29 39 356.6000 -247.6000 29 42 -7.4650 -0.4151 439.7300 -0.2619 30 37 -277.6000 1168.0000 30 42 96.5900 -0.7691 846.7000 0.2545 30 44 778.7800 -384.2900 31 35 -228.4000 -47.8100 31 39 373.8000 -231.6000 31 47 -210.3400 0.9103 106.7900 -0.9537 32 33 -536.2000 1.9950 558.0000 -1.9240 32 45 -47.7720 -0.0092 92.4290 0.1744 33 35 -83.7000 0.1436 -116.7000 -0.0677 33 41 -378.1000 2.5600 13.7800 -0.9360 33 42 -122.5000 0.0913 476.9000 -0.6100 33 43 -186.4000 265.4200 34 39 1025.0000 -416.5000 35 39 -133.3500 0.1022 221.7400 -0.5021 35 45 -322.4600 -0.0208 67.0690 0.2396 36 37 -74.8800 1004.0000 36 39 -110.3400 97.3600 37 39 967.7400 -306.2200 37 41 -211.1000 516.5000 37 42 -24.8200 -0.5324 81.5600 0.7293 37 43 321.6200 -4.9963 1.3871e-02 713.9000 -2.7759 9.1722e-04 37 45 185.8200 -139.0000 38 39 190.0600 -229.9700 38 40 -57.3800 110.4000 38 42 112.7000 -0.4103 21.0400 -0.1288 38 43 -22.5720 -7.5600 39 42 141.2000 -0.8783 666.5000 -0.1555 39 43 53.8710 -0.6775 -54.2600 1.0612 39 44 -310.1300 -367.4800 40 42 165.6000 -109.0000 41 42 683.3000 6.3210 865.0000 -2.8900 42 43 242.4900 -0.0383 20.8340 -0.3472 42 45 183.7900 -0.1518 -61.9220 -0.0594 42 46 298.4600 -0.6823 499.5900 -0.8158 42 47 2187.6699 -1.0570 165.6600 -0.9151 42 48 499.1900 0.5131 148.6600 -1.0328 42 52 790.7600 -2.3895 -368.5000 0.8497 42 55 373.4900 0.0647 75.4500 -0.6572 42 56 -581.1600 4.1194 660.4700 -2.0132 42 84 33.4730 -0.1519 2.0973e-03 -682.8600 2.1434 8.5548e-03 42 85 163.6600 -0.3619 4.7832e-03 300.0200 -0.4801 -6.3582e-04 42 87 -745.2700 0.1815 4.7031e-03 2558.7000 -1.5793 4.6001e-02 43 45 -523.9600 0.4945 1414.0000 -2.8776 43 56 19.2210 0.4413 117.2080 -0.3946 43 84 -486.2800 0.4016 4.6834e-03 -320.6600 0.3878 -7.0595e-04 43 85 689.7200 0.0125 -1.8453e-03 49.5200 -1.3694 2.8283e-03 46 52 -1423.7001 3.9162 1738.5000 -3.9729 47 48 -91.6500 -0.3411 117.5700 0.7114 84 85 -1525.4000 0.1381 2.7725e-02 -1374.0000 3.0560 1.2304e-02 84 89 -2083.1001 0.1221 -1.0519e-02 -3977.9001 4.6909 2.6013e-02 84 91 -151.9300 0.4920 -1.3482e-02 -317.7100 -0.5363 -2.3631e-03 85 87 -1147.6000 1.0679 7.0619e-03 3383.4001 0.5092 3.1805e-03 85 90 -678.9200 0.3752 -7.2179e-03 2497.7000 -0.2646 -4.9762e-03 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 (P) [81] OH (S) [82] OH (T) 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 14 CH2NH2 [28] CH3NH2 [29] CH2NH2 [30] CHNH2 [85] CNH2 15 CH2NH [31] CH3NH [32] CH2NH [33] CHNH 16 (C)3N [34] CH3N [35] CH2N 17 ACNH2 [36] ACNH2 18 PYRIDINE [37] AC2H2N [38] AC2HN [39] AC2N 19 CH2CN [40] CH3CN [41] CH2CN 20 COOH [42] COOH 21 CCL [44] CH2CL [45] CHCL [46] CCL 22 CCL2 [47] CH2CL2 [48] CHCL2 [49] CCL2 23 CCL3 [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 CY-CH2 [78] CY-CH2 [79] CY-CH [80] CY-C 43 CY-CH2O [27] THF [83] CY-CH2O [84] TRIOXAN 44 HCOOH [43] HCOOH 45 CHCL3 [50] CHCL3 46 CY-CONC [86] NMP [87] NEP [88] NIPP [89] NTBP 47 CONR [91] CONH2 [92] CONHCH3 [100] CONHCH2 48 CONR2 [101] AM(CH3)2 [102] AMCH3CH2 [103] AM(CH2)2 52 ACS [104] AC2H2S [105] AC2HS [106] AC2S 53 EPOXIDES [107] H2COCH [108] COCH [109] HCOCH [119] H2COCH2 [153] H2COC 55 CARBONAT [112] (CH3)2CB [113] (CH2)2CB [114] CH2CH3CB 56 SULFONE [110] (CH2)2SU [111] CH2SUCH 84 IMIDAZOL [177] [178] C3H2N2+ [184] C3H3N2+ 85 BTI [179] BTI- 87 PYRROL [189] C4H8N+ 89 BF4 [195] BF4- 90 PYRIDIN [196] C5H5N+ 91 OTF [197] OTF- No. Subgroup name Main group R Q 1 CH3 [1] CH2 0.6325 1.0608 2 CH2 [1] CH2 0.6325 0.7081 3 CH [1] CH2 0.6325 0.3554 4 C [1] CH2 0.6325 0.0000 5 CH2=CH [2] C=C 1.2832 1.6016 6 CH=CH [2] C=C 1.2832 1.2489 7 CH2=C [2] C=C 1.2832 1.2489 8 CH=C [2] C=C 1.2832 0.8962 9 ACH [3] ACH 0.3763 0.4321 10 AC [3] ACH 0.3763 0.2113 11 ACCH3 [4] ACCH2 0.9100 0.9490 12 ACCH2 [4] ACCH2 0.9100 0.7962 13 ACCH [4] ACCH2 0.9100 0.3769 14 OH (P) [5] OH 1.2302 0.8927 15 CH3OH [6] CH3OH 0.8585 0.9938 16 H2O [7] H2O 1.7334 2.4561 17 ACOH [8] ACOH 1.0800 0.9750 18 CH3CO [9] CH2CO 1.7048 1.6700 19 CH2CO [9] CH2CO 1.7048 1.5542 20 CHO [10] CHO 0.7173 0.7710 21 CH3COO [11] CCOO 1.2700 1.6286 22 CH2COO [11] CCOO 1.2700 1.4228 23 HCOO [12] HCOO 1.9000 1.8000 24 CH3O [13] CH2O 1.1434 1.6022 25 CH2O [13] CH2O 1.1434 1.2495 26 CHO [13] CH2O 1.1434 0.8968 27 THF [43] CY-CH2O 1.7023 1.8784 28 CH3NH2 [14] CH2NH2 1.6607 1.6904 29 CH2NH2 [14] CH2NH2 1.6607 1.3377 30 CHNH2 [14] CH2NH2 1.6607 0.9850 31 CH3NH [15] CH2NH 1.3680 1.4332 32 CH2NH [15] CH2NH 1.3680 1.0805 33 CHNH [15] CH2NH 1.3680 0.7278 34 CH3N [16] (C)3N 1.0746 1.1760 35 CH2N [16] (C)3N 1.0746 0.8240 36 ACNH2 [17] ACNH2 1.1849 0.8067 37 AC2H2N [18] PYRIDINE 1.4578 0.9022 38 AC2HN [18] PYRIDINE 1.2393 0.6330 39 AC2N [18] PYRIDINE 1.0731 0.3530 40 CH3CN [19] CH2CN 1.5575 1.5193 41 CH2CN [19] CH2CN 1.5575 1.1666 42 COOH [20] COOH 0.8000 0.9215 43 HCOOH [44] HCOOH 0.8000 1.2742 44 CH2CL [21] CCL 0.9919 1.3654 45 CHCL [21] CCL 0.9919 1.0127 46 CCL [21] CCL 0.9919 0.6600 47 CH2CL2 [22] CCL2 1.8000 2.5000 48 CHCL2 [22] CCL2 1.8000 2.1473 49 CCL2 [22] CCL2 1.8000 1.7946 50 CHCL3 [45] CHCL3 2.4500 2.8912 51 CCL3 [23] CCL3 2.6500 2.3778 52 CCL4 [24] CCL4 2.6180 3.1836 53 ACCL [25] ACCL 0.5365 0.3177 54 CH3NO2 [26] CNO2 2.6440 2.5000 55 CH2NO2 [26] CNO2 2.5000 2.3040 56 CHNO2 [26] CNO2 2.8870 2.2410 57 ACNO2 [27] ACNO2 0.4656 0.3589 58 CS2 [28] CS2 1.2400 1.0680 59 CH3SH [29] CH3SH 1.2890 1.7620 60 CH2SH [29] CH3SH 1.5350 1.3160 61 FURFURAL [30] FURFURAL 1.2990 1.2890 62 DOH [31] DOH 2.0880 2.4000 63 I [32] I 1.0760 0.9169 64 BR [33] BR 1.2090 1.4000 65 CH=-C [34] C=-C 0.9214 1.3000 66 C=-C [34] C=-C 1.3030 1.1320 67 DMSO [35] DMSO 3.6000 2.6920 68 ACRY [36] ACRY 1.0000 0.9200 69 CL-(C=C) [37] CLCC 0.5229 0.7391 70 C=C [2] C=C 1.2832 0.4582 71 ACF [38] ACF 0.8814 0.7269 72 DMF [39] DMF 2.0000 2.0930 73 HCON(.. [39] DMF 2.3810 1.5220 74 CF3 [40] CF2 1.2840 1.2660 75 CF2 [40] CF2 1.2840 1.0980 76 CF [40] CF2 0.8215 0.5135 77 COO [41] COO 1.6000 0.9000 78 CY-CH2 [42] CY-CH2 0.7136 0.8635 79 CY-CH [42] CY-CH2 0.3479 0.1071 80 CY-C [42] CY-CH2 0.3470 0.0000 81 OH (S) [5] OH 1.0630 0.8663 82 OH (T) [5] OH 0.6895 0.8345 83 CY-CH2O [43] CY-CH2O 1.4046 1.4000 84 TRIOXAN [43] CY-CH2O 1.0413 1.0116 85 CNH2 [14] CH2NH2 1.6607 0.9850 86 NMP [46] CY-CONC 3.9810 3.2000 87 NEP [46] CY-CONC 3.7543 2.8920 88 NIPP [46] CY-CONC 3.5268 2.5800 89 NTBP [46] CY-CONC 3.2994 2.3520 91 CONH2 [47] CONR 1.4515 1.2480 92 CONHCH3 [47] CONR 1.5000 1.0800 100 CONHCH2 [47] CONR 1.5000 1.0800 101 AM(CH3)2 [48] CONR2 2.4748 1.9643 102 AMCH3CH2 [48] CONR2 2.2739 1.5754 103 AM(CH2)2 [48] CONR2 2.0767 1.1866 104 AC2H2S [52] ACS 1.7943 1.3400 105 AC2HS [52] ACS 1.6282 1.0600 106 AC2S [52] ACS 1.4621 0.7800 107 H2COCH [53] EPOXIDES 1.3601 1.8031 108 COCH [53] EPOXIDES 0.6830 0.3418 109 HCOCH [53] EPOXIDES 0.9104 0.6538 110 (CH2)2SU [56] SULFONE 2.6870 2.1200 111 CH2SUCH [56] SULFONE 2.4600 1.8080 112 (CH3)2CB [55] CARBONAT 2.4200 2.4976 113 (CH2)2CB [55] CARBONAT 2.4200 2.0018 114 CH2CH3CB [55] CARBONAT 2.4200 2.2497 119 H2COCH2 [53] EPOXIDES 1.0630 1.1230 153 H2COC [53] EPOXIDES 0.9104 0.6538 178 C3H2N2+ [84] IMIDAZOL 1.7989 0.6400 179 BTI- [85] BTI 5.8504 5.7513 184 C3H3N2+ [84] IMIDAZOL 2.4110 2.4090 189 C4H8N+ [87] PYRROL 2.7986 2.7744 195 BF4- [89] BF4 4.6200 1.1707 196 C5H5N+ [90] PYRIDIN 2.4878 2.4740 197 OTF- [91] OTF 3.3854 2.0090