VTPR 1/18/2012 1:46:05 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 +++ + + CH2NH2 14 CH2NH 15 + (C)3N 16 ACNH2 17 + AR-CNC 18 CH2CN 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 CY-CH2 42 +++ ++ + CY-CH2O 43 HCOOH 44 CHCL3 45 CY-CON-C 46 + + CON(AM) 47 CONR2 48 HCONR 49 ACCN 50 NCO 51 ACS 52 EPOXY 53 ANHYDRID 54 CARBONAT 55 SULFONE 56 AC-CHO 57 AC-COOH 58 AC-COO 59 OCCOH 60 CH2S 61 CYCONH-C 62 CY-COO-C 63 -O-O- 64 CFH 65 CFCL 66 CFCL2 67 CF2H 68 CF2CLH 69 CF2CL2 70 CF3H 71 CF3CL 72 CF4 73 ACETALS 74 ACNR2 75 ACNHR 76 FURAN 77 CY-C-NH 78 CY-C-NR 79 SIH2 80 SIO 81 OXIME 82 ACCO 83 IMIDAZOL 84 BTI 85 NH3 150 CO2 151 +++ ++ + + + CH4 152 + + ++ + O2 153 + AR 154 + + N2 155 +++ ++ + + ++++ H2S 156 + + + ++ H2 157 + + + + CO 158 + SO2 160 + +++ + + NO 161 + N2O 162 + + +++ + SF6 163 HE 164 + + NE 165 KR 166 XE 167 HF 168 HCL 169 HBR 170 HI 171 COS 172 F2 173 CL2 174 BR2 175 HCN 176 NO2 177 CF4 178 O3 179 CLNO 180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 Group i Group j Aij Bij Cij Aji Bji Cji -------------------------------------------------------------------------------------------- 1 2 171.4710 -0.0432 -87.6096 -0.0544 1 3 54.2589 0.2882 35.4832 -0.3693 1 4 17.2683 -0.0070 -12.5675 0.0237 1 5 1809.5322 -0.4856 -2.3211e-03 725.6576 -0.9050 3.1538e-03 1 6 1734.2832 1.8051 -6.1964e-03 50.1887 -0.6375 1.8195e-04 1 7 2096.9248 -1.6565 5.9001e-01 56.5882 0.5883 4.4729e-04 1 8 3147.6519 -3.7734 3819.3457 3.7834 1 9 425.3118 0.6879 -3.0781e-04 284.2495 -1.7731 1.6358e-03 1 10 757.9559 -0.0334 169.8552 0.0377 1 11 138.5618 1.5746 -2.1910e-03 779.9018 -4.5744 5.8039e-03 1 12 676.0594 -0.2663 392.2313 -1.0772 1 13 442.6982 -0.5266 -112.4874 0.2286 1 15 549.9562 -0.3441 -9.4307 -0.3749 1 17 1500.0377 -1.2581 1407.7679 -2.2475 1 19 542.2561 0.7664 118.9034 -0.7948 1 21 439.8547 -0.4618 -87.8717 -0.1066 1 24 87.4911 0.0166 -38.6308 -0.0831 1 26 721.5512 -0.1310 19.4392 -0.3550 1 42 -27.2894 -0.0641 1.1385e-04 60.4525 -0.0477 7.3300e-06 1 151 403.1138 -0.1999 -6.6800e-05 204.8302 -1.3096 1.1967e-03 1 152 66.2551 0.0135 -23.3722 -0.0844 1 155 282.5594 -0.4109 3.1249e-03 26.9233 -0.5125 -7.8581e-04 1 156 512.6746 -0.6966 -4.9666e-04 120.1110 -1.1511 2.0618e-03 2 3 69.4945 -1.1411 1.3205e-03 101.9176 0.5243 3.4756e-04 2 4 295.3270 -1.6878 -590.1777 3.1509 2 5 756.0906 1.4097 -1.9268e-03 2049.8872 6.3523 -1.3347e-03 2 6 3394.3364 0.1123 -113.1057 0.1866 2 9 366.6332 -0.1550 -102.9466 0.2540 2 10 725.1793 -109.3633 2 11 -85.3017 0.5312 262.5525 -0.5966 2 13 111.0325 -0.0316 -9.6780 -0.0244 2 19 297.9338 0.4535 16.7766 -0.5119 2 42 7.9668 -0.5253 -16.9095 0.8883 2 151 7.9448 218.6227 2 155 116.4875 116.5799 3 4 85.6314 -0.8635 -37.8251 1.1096 3 5 1065.4589 0.2236 -1.7246e-03 1234.5708 1.3853 1.5753e-04 3 6 1461.5291 -0.6763 -7.3173e-04 102.4083 -0.6116 -1.2890e-05 3 7 902.6964 0.4987 -2.4275e-03 -515.4481 5.2073 -5.3002e-03 3 8 2035.4130 -2.4824 5023.8965 -8.7341 3 9 -29.1615 -0.0322 1.6364e-04 214.3745 0.0534 8.8990e-05 3 11 25.6926 -0.4457 1.6479e-03 538.6011 -2.1287 1.8735e-03 3 13 343.6125 -1.2040 -462.0482 1.8037 3 19 -41.0817 1.1205 67.9165 -0.5057 3 42 42.8927 -0.5895 5.3497e-04 91.0020 0.2696 -2.7037e-04 3 46 -193.6469 0.8068 318.3933 -0.6752 3 151 161.3800 37.2000 3 152 257.0756 -91.8879 3 153 320.0092 2.9972 3 155 387.4386 -4.3791 3 156 54.6182 -31.9455 3 157 398.8781 116.2503 3 160 -15.6739 91.2099 3 162 376.1790 -151.7973 4 5 -731.0101 11.9396 -1.9532e-02 5960.2603 -4.2970 9.3865e-03 4 6 -779.1976 11.3866 -1.5980e-02 -4.4580 -0.3880 3.0633e-04 5 6 97.3457 -1.3023 1.3126e-03 -188.6004 2.6813 -2.3537e-03 5 7 -789.4803 2.8178 -1.9453e-03 478.2754 -0.5389 -2.0384e-03 5 9 -57.6638 0.7875 -1.5955e-04 540.6107 -0.9922 3.5082e-04 5 11 3.4281 1.6196 -1.3285e-03 63.5794 2.0383 -4.1544e-03 6 7 -387.4044 1.9621 -3.4336e-03 -168.8177 0.6674 4.1881e-03 6 9 143.8153 -0.7722 275.5844 0.1849 6 13 -35.9883 -0.6243 322.0877 0.2943 6 42 53.2950 -0.5284 2068.8501 -1.3362 6 151 -41.6014 631.5682 6 152 16.8988 703.7917 6 156 -144.0486 851.5380 6 162 -177.6293 84.5701 7 42 -660.5689 5.3239 -6.0496e-03 2442.1294 -4.6726 3.5521e-03 7 151 2880.1001 132.8200 -3.1736e-01 73.3290 1.1222 1.9560e-03 7 152 -1848.2001 12.2700 -1.1594e-02 10201.0000 -38.2920 3.8456e-02 7 155 -1877.1000 12.9300 -1.0979e-02 2210.7000 -7.0804 7.3700e-03 8 31 -527.7000 616.1500 8 155 1003.6000 1242.9000 9 13 -395.7983 1.1453 372.9777 -0.9131 9 42 180.2850 -1.0637 6.8276e-04 547.6216 0.0325 1.7982e-04 11 151 -146.5359 95.6012 11 155 410.2766 53.0205 13 21 13.1250 -4.3750 31 155 1309.7000 -202.9000 35 151 96.1542 14.0384 42 46 182.6315 0.0341 456.2615 -0.7108 42 151 605.5791 -0.2551 56.0619 -0.6271 42 157 382.1707 -0.1977 47.4128 -0.0272 150 155 727.2081 4678.8638 150 157 1031.7001 1473.9000 151 152 99.0671 176.6828 151 154 -215.0800 1.5072 551.1300 -1.9153 151 155 184.1480 80.8253 151 156 112.6051 114.7033 151 160 666.3200 -130.3700 151 162 15.1140 0.1080 152 155 53.3084 12.1806 152 156 659.8372 -1.9066 59.7023 0.5676 152 160 98.8040 334.1000 152 162 -3.6230 159.3300 152 164 166.2900 1.4488 -7.9681e-02 -177718.0000 133.0500 6.6401e-01 153 154 -5.0462 -0.0702 36.4200 -0.0560 153 155 3.6807 16.8680 153 160 140.6100 430.2300 153 162 -110.6500 398.3600 155 157 85.8620 78.3870 155 160 132.3700 -1.0722 755.1100 0.1987 155 161 1279.2000 128.8600 155 162 -100.7500 541.4600 155 164 115.6500 130.1800 157 158 807.1900 -11.0430 3.2874e-02 1118.5000 -25.2220 1.5274e-01 157 160 2637.2000 587.4200 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 [97] ALLENE [98] =CHCH= [99] =CCH= [250] H2C=CH2 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 [129] CHCOO [180] CCOO 12 HCOO [23] HCOO 13 CH2O [24] OCH3 [25] OCH2 [26] OCH 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 AR-CNC [37] C2H2N [38] C2HN [39] C2N 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 [251] HC=-CH 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-CON-C [86] NMP [87] NEP [88] NIPP [89] NTBP 47 CON(AM) [91] AMH2 [92] AMHCH3 [100] AMHCH2 [183] CONHC 48 CONR2 [101] AM(CH3)2 [102] AMCH3CH2 [103] AM(CH2)2 49 HCONR [93] HCONHCH3 [94] HCONHCH2 50 ACCN [95] ACCN 51 NCO [96] NCO 52 ACS [104] AC2H2S [105] AC2HS [106] ACS 53 EPOXY [107] H2COCH [108] COCH [109] HCOCH [119] H2COCH2 [153] H2COC 54 ANHYDRID [90] OC-O-CO 55 CARBONAT [112] (CH3)2CB [113] (CH2)2CB [114] CH2CH3CB [115] CHCH2CB 56 SULFONE [110] (CH2)2SU [111] CH2SUCH 57 AC-CHO [116] AC-CHO 58 AC-COOH [117] AC-COOH 59 AC-COO [118] AC-COO 60 OCCOH [120] C2H5O2 [121] C2H4O2 61 CH2S [122] CH3S [123] CH2S [124] CHS 62 CYCONH-C [125] CYCONH-C 63 CY-COO-C [126] CY-COO-C 64 -O-O- [127] -O-O- [128] -O-OH 65 CFH [130] CFH3 [131] CFH2 [132] CFH 66 CFCL [133] CFCLH2 [134] CFCLH [135] CFCL [186] CH2BRCL 67 CFCL2 [136] CFCL2H [137] CFCL2 [138] CFCL3 68 CF2H [139] CF2H2 [140] CF2H 69 CF2CLH [141] CF2CLH 70 CF2CL2 [142] CF2CL [143] CF2CL2 [148] CF3BR 71 CF3H [144] CF3H [147] (CH3)CF3 72 CF3CL [145] CF3CL [149] CF2CLBR 73 CF4 [146] CF4 74 ACETALS [150] O-CH2-O [151] O-CH-O [152] O-C-O 75 ACNR2 [154] ACNCH3)2 [155] ACNCH2)2 [156] ACNCH3C2 76 ACNHR [157] ACNHCH3 [158] ACNHCH2 77 FURAN [159] AC2H2O [160] AC2HO [161] AC2O 78 CY-C-NH [162] CYCH2-NH [163] CYCH-NH [164] CYC-NH 79 CY-C-NR [165] CY-CNCH3 [166] CY-CNCH2 [167] CY-CNCH [168] CY-CNC 80 SIH2 [169] SIH3 [170] SIH2 [171] SIH [172] SI 81 SIO [173] H2SIO [174] HSIO [175] SIO 82 OXIME [176] HCNOH [177] CNOH 83 ACCO [181] ACCOCH3 [182] ACCOCH2 84 IMIDAZOL [178] C3H2N2+ [184] C3H3N2+ 85 BTI [179] BTI- 150 NH3 [300] NH3 151 CO2 [306] CO2 152 CH4 [307] CH4 153 O2 [308] O2 154 AR [305] AR 155 N2 [304] N2 156 H2S [303] H2S 157 H2 [302] H2 [309] D2 158 CO [301] CO 160 SO2 [310] SO2 161 NO [311] NO 162 N2O [312] N2O 163 SF6 [313] SF6 164 HE [314] HE 165 NE [315] NE 166 KR [316] KR 167 XE [317] XE 168 HF [318] HF 169 HCL [319] HCL 170 HBR [320] HBR 171 HI [321] HI 172 COS [322] COS 173 F2 [326] F2 174 CL2 [327] CL2 175 BR2 [328] BR2 176 HCN [329] HCN 177 NO2 [330] NO2 178 CF4 [331] CF4 179 O3 [332] O3 180 CLNO [333] CLNO No. Subgroup name Main group 1 CH3 [1] CH2 2 CH2 [1] CH2 3 CH [1] CH2 4 C [1] CH2 5 CH2=CH [2] C=C 6 CH=CH [2] C=C 7 CH2=C [2] C=C 8 CH=C [2] C=C 9 ACH [3] ACH 10 AC [3] ACH 11 ACCH3 [4] ACCH2 12 ACCH2 [4] ACCH2 13 ACCH [4] ACCH2 14 OH (P) [5] OH 15 CH3OH [6] CH3OH 16 H2O [7] H2O 17 ACOH [8] ACOH 18 CH3CO [9] CH2CO 19 CH2CO [9] CH2CO 20 CHO [10] CHO 21 CH3COO [11] CCOO 22 CH2COO [11] CCOO 23 HCOO [12] HCOO 24 OCH3 [13] CH2O 25 OCH2 [13] CH2O 26 OCH [13] CH2O 27 THF [43] CY-CH2O 28 CH3NH2 [14] CH2NH2 29 CH2NH2 [14] CH2NH2 30 CHNH2 [14] CH2NH2 31 CH3NH [15] CH2NH 32 CH2NH [15] CH2NH 33 CHNH [15] CH2NH 34 CH3N [16] (C)3N 35 CH2N [16] (C)3N 36 ACNH2 [17] ACNH2 37 C2H2N [18] AR-CNC 38 C2HN [18] AR-CNC 39 C2N [18] AR-CNC 40 CH3CN [19] CH2CN 41 CH2CN [19] CH2CN 42 COOH [20] COOH 43 HCOOH [44] HCOOH 44 CH2CL [21] CCL 45 CHCL [21] CCL 46 CCL [21] CCL 47 CH2CL2 [22] CCL2 48 CHCL2 [22] CCL2 49 CCL2 [22] CCL2 50 CHCL3 [45] CHCL3 51 CCL3 [23] CCL3 52 CCL4 [24] CCL4 53 ACCL [25] ACCL 54 CH3NO2 [26] CNO2 55 CH2NO2 [26] CNO2 56 CHNO2 [26] CNO2 57 ACNO2 [27] ACNO2 58 CS2 [28] CS2 59 CH3SH [29] CH3SH 60 CH2SH [29] CH3SH 61 FURFURAL [30] FURFURAL 62 DOH [31] DOH 63 I [32] I 64 BR [33] BR 65 CH=-C [34] C=-C 66 C=-C [34] C=-C 67 DMSO [35] DMSO 68 ACRY [36] ACRY 69 CL-(C=C) [37] CLCC 70 C=C [2] C=C 71 ACF [38] ACF 72 DMF [39] DMF 73 HCON(.. [39] DMF 74 CF3 [40] CF2 75 CF2 [40] CF2 76 CF [40] CF2 77 COO [41] COO 78 CY-CH2 [42] CY-CH2 79 CY-CH [42] CY-CH2 80 CY-C [42] CY-CH2 81 OH (S) [5] OH 82 OH (T) [5] OH 83 CY-CH2O [43] CY-CH2O 84 TRIOXAN [43] CY-CH2O 85 CNH2 [14] CH2NH2 86 NMP [46] CY-CON-C 87 NEP [46] CY-CON-C 88 NIPP [46] CY-CON-C 89 NTBP [46] CY-CON-C 90 OC-O-CO [54] ANHYDRID 91 AMH2 [47] CON(AM) 92 AMHCH3 [47] CON(AM) 93 HCONHCH3 [49] HCONR 94 HCONHCH2 [49] HCONR 95 ACCN [50] ACCN 96 NCO [51] NCO 97 ALLENE [2] C=C 98 =CHCH= [2] C=C 99 =CCH= [2] C=C 100 AMHCH2 [47] CON(AM) 101 AM(CH3)2 [48] CONR2 102 AMCH3CH2 [48] CONR2 103 AM(CH2)2 [48] CONR2 104 AC2H2S [52] ACS 105 AC2HS [52] ACS 106 ACS [52] ACS 107 H2COCH [53] EPOXY 108 COCH [53] EPOXY 109 HCOCH [53] EPOXY 110 (CH2)2SU [56] SULFONE 111 CH2SUCH [56] SULFONE 112 (CH3)2CB [55] CARBONAT 113 (CH2)2CB [55] CARBONAT 114 CH2CH3CB [55] CARBONAT 115 CHCH2CB [55] CARBONAT 116 AC-CHO [57] AC-CHO 117 AC-COOH [58] AC-COOH 118 AC-COO [59] AC-COO 119 H2COCH2 [53] EPOXY 120 C2H5O2 [60] OCCOH 121 C2H4O2 [60] OCCOH 122 CH3S [61] CH2S 123 CH2S [61] CH2S 124 CHS [61] CH2S 125 CYCONH-C [62] CYCONH-C 126 CY-COO-C [63] CY-COO-C 127 -O-O- [64] -O-O- 128 -O-OH [64] -O-O- 129 CHCOO [11] CCOO 130 CFH3 [65] CFH 131 CFH2 [65] CFH 132 CFH [65] CFH 133 CFCLH2 [66] CFCL 134 CFCLH [66] CFCL 135 CFCL [66] CFCL 136 CFCL2H [67] CFCL2 137 CFCL2 [67] CFCL2 138 CFCL3 [67] CFCL2 139 CF2H2 [68] CF2H 140 CF2H [68] CF2H 141 CF2CLH [69] CF2CLH 142 CF2CL [70] CF2CL2 143 CF2CL2 [70] CF2CL2 144 CF3H [71] CF3H 145 CF3CL [72] CF3CL 146 CF4 [73] CF4 147 (CH3)CF3 [71] CF3H 148 CF3BR [70] CF2CL2 149 CF2CLBR [72] CF3CL 150 O-CH2-O [74] ACETALS 151 O-CH-O [74] ACETALS 152 O-C-O [74] ACETALS 153 H2COC [53] EPOXY 154 ACNCH3)2 [75] ACNR2 155 ACNCH2)2 [75] ACNR2 156 ACNCH3C2 [75] ACNR2 157 ACNHCH3 [76] ACNHR 158 ACNHCH2 [76] ACNHR 159 AC2H2O [77] FURAN 160 AC2HO [77] FURAN 161 AC2O [77] FURAN 162 CYCH2-NH [78] CY-C-NH 163 CYCH-NH [78] CY-C-NH 164 CYC-NH [78] CY-C-NH 165 CY-CNCH3 [79] CY-C-NR 166 CY-CNCH2 [79] CY-C-NR 167 CY-CNCH [79] CY-C-NR 168 CY-CNC [79] CY-C-NR 169 SIH3 [80] SIH2 170 SIH2 [80] SIH2 171 SIH [80] SIH2 172 SI [80] SIH2 173 H2SIO [81] SIO 174 HSIO [81] SIO 175 SIO [81] SIO 176 HCNOH [82] OXIME 177 CNOH [82] OXIME 178 C3H2N2+ [84] IMIDAZOL 179 BTI- [85] BTI 180 CCOO [11] CCOO 181 ACCOCH3 [83] ACCO 182 ACCOCH2 [83] ACCO 183 CONHC [47] CON(AM) 184 C3H3N2+ [84] IMIDAZOL 185 NULL [100] 186 CH2BRCL [66] CFCL 250 H2C=CH2 [2] C=C 251 HC=-CH [34] C=-C 300 NH3 [150] NH3 301 CO [158] CO 302 H2 [157] H2 303 H2S [156] H2S 304 N2 [155] N2 305 AR [154] AR 306 CO2 [151] CO2 307 CH4 [152] CH4 308 O2 [153] O2 309 D2 [157] H2 310 SO2 [160] SO2 311 NO [161] NO 312 N2O [162] N2O 313 SF6 [163] SF6 314 HE [164] HE 315 NE [165] NE 316 KR [166] KR 317 XE [167] XE 318 HF [168] HF 319 HCL [169] HCL 320 HBR [170] HBR 321 HI [171] HI 322 COS [172] COS 323 CHSH [200] 324 CSH [200] 325 COC [200] 326 F2 [173] F2 327 CL2 [174] CL2 328 BR2 [175] BR2 329 HCN [176] HCN 330 NO2 [177] NO2 331 CF4 [178] CF4 332 O3 [179] O3 333 CLNO [180] CLNO 336 CNH2 [200]