Parameters of the Modified UNIFAC (Dortmund) Model

This page shows the published parameters for modified UNIFAC (Dortmund). 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]

List of References

The parameters shown here have been published in the articles

  1. Weidlich,Gmehling, Ind.Eng.Chem.Res., 26, 1372 (1987)
  2. Gmehling, Li, Schiller, Ind.Eng.Chem.Res., 32, 178 (1993)
  3. Gmehling, Lohmann, Jakob, Li, Joh, Ind.Eng.Chem.Res., 37, 4876-4882 (1998)
  4. Gmehling, Wittig, Lohmann, Joh, Ind.Eng.Chem.Res., 41, 1678-1688 (2002)
  5. Wittig, Lohmann, Joh, Horstmann, Gmehling, Ind.Eng.Chem.Res., 40, 5831-5838 (2001)
  6. Lohmann, Joh, Gmehling, Ind.Eng.Chem.Res., 40, 957-964 (2001)
  7. Lohmann, Gmehling, J.Chem.Eng.Jpn., 34, 43-54 (2001)
  8. Wittig, Lohmann Gmehling, AIChE Journal 49, 2, 530-537 (2003)
  9. Jakob, Grensemann, Lohmann, Gmehling, Ind.Eng.Chem.Res. 45, 7924-7933 (2006)
  10. Hector, Gmehling, Fluid Phase Equilib. 371, 82-92 (2014)
  11. Constantinescu, Gmehling, J.Chem.Eng.Data, 61(8), 2738-2748 (2016)

List of Interaction Parameters

i j Aij Bij Cij Aji Bji Cji
1 2 189.66 -0.27232   -95.41801 0.061708  
1 3 114.2 0.0933   16.07 -0.2998  
1 4 7.339 -0.4538   47.2 0.3575  
1 5 2777 -4.674 0.001551 1606 -4.746 0.0009181
1 6 2409.4 -3.0099   82.593 -0.48575  
1 7 1391.3 -3.6156 0.001144 -17.253 0.8389 0.0009021
1 8 1381 -0.9977   1987 -4.615  
1 9 433.6 0.1473   199 -0.8709  
1 10 875.85     256.21    
1 11 98.65601 1.9294 -0.0031331 632.22 -3.3912 0.0039282
1 12 508.4 -0.6215   238.5 -0.5358  
1 13 233.1 -0.3155   -9.654 -0.03242  
1 14 -164.04 4.9683 -0.010252 326.04 -2.6348 0.0033576
1 15 350.58 0.066729   207.26 -1.0916  
1 16 -175.7 1.857   205.65 -1.4436  
1 17 958.74 -0.14836   2257.3 -5.6676  
1 18 1802.3 -17.171 0.036 -436.15 3.4225 -0.0087
1 19 593.07 0.7335   293.81 -1.3979  
1 20 1182.2 -3.2647 0.009198 2017.7 -9.0933 0.010238
1 21 401 -0.72772   -65.68501 0.074091  
1 22 -233.66 1.2561   311.55 -1.1856  
1 23 -653.74 4.5311 -0.008735 1302.6 -8.427 0.014417
1 24 267.51 -1.7109 0.003388 -148.07 1.0927 -0.002416
1 25 -1385 15.89 -0.04831 3264 -20.84 0.03317
1 26 2345 -13.2 0.02156 -396.5 3.092 -0.006266
1 27 2383 -2.693   1744 -4.082  
1 28 24.33 1.521   72.12 -1.126  
1 29 465.9 -0.8557   -59.9 -0.008313  
1 30 577.7 0.9384   210.5 -1.081  
1 31 897.7     28.17    
1 32 559.9 -0.3564   166 -0.7116  
1 33 527.7 -0.499   -62.08 -0.3658  
1 34 477.5 -0.6581   -22.04 -0.1018  
1 35 -547.5 3.457   477.1 -2.175  
1 36 1662     -291.9    
1 37 334.5 0.009102   3.202 -0.6894  
1 38 468.5 -1.042   -160.3 -0.0108  
1 39 406.2 0.6525   151 -0.9023  
1 40 342 -1.679   -484.3 2.467  
1 41 1312 -3.643   -314.6 1.287  
1 42 -117.1 0.5481 -0.00098 170.9 -0.8062 0.001291
1 43 79.507 0.70892 -0.0020983 186.71 -1.3546 0.0024016
1 44 1935.7     -21.23    
1 45 164.25 -0.26834   -44.069 0.027778  
1 46 677.32 -2.0066   -249.85 1.7054  
1 47 3150.86 -3.1003   189.911 -0.9413  
1 48 1529.52 -6.2025 0.00975 82.6 -0.615 -0.000623
1 49 -923.282 7.80959 -0.008808 183.02 -1.22588 0.000583
1 52 24.432 0.2915   -16.034 -0.5337  
1 53 269.67     -41    
1 55 407.47 -0.2037 -0.00016 -0.067 -0.3935 4e-05
1 56 1058.31 -1.1856   438.76 -1.2256  
1 61 860.51 -1.96009   -309.943 0.64856  
1 84 70.38 0.24511   77.7793 0.83298  
1 85 1260.02 -4.55446 0.0067607 996.5333 -5.48462 0.0095873
1 87 283.8202 -3.9547 0.0103753 907.3842 0.46568 -0.0055872
1 89 360.8016 2.05302 -0.0166992 454.5569 -1.47382 0.0010454
1 90 656.528 -4.2237 0.0074475 -307.8627 3.60996 -0.0081757
1 91 1094.303 -1.11888   243.462 -1.03559  
1 93 468.398 -2.55668   2660.16 -6.86512  
1 98 1859.374 4.06308   1131.305 -0.93175  
1 99 4041.479 -3.90698 -0.0254482 3504.325 2.66288 -0.0330202
2 3 174.1 -0.5886   -157.2 0.6166  
2 4 117.3 -0.8552   -113.1 1.172  
2 5 2649 -6.508 0.004822 1566 -5.809 0.005197
2 6 -628.07 10 -0.014972 -96.297 0.6304 -0.0018
2 7 778.3 0.1482   -1301 4.072  
2 8 1207 -1.955   191.6 0.4936  
2 9 179.8 0.69911   91.811 -0.71715  
2 10 476.25     202.49    
2 11 980.74 -2.4224   -582.82 1.6732  
2 12 309.8     -28.63    
2 13 733.3 -2.509   -844.3 2.945  
2 14 1857 -8.653001 0.01088 498.8 -5.148 0.01039
2 15 224.8     -124.32    
2 16 165.3     -131.5    
2 17 2800 -10.72 0.01339 3982 -19.72 0.02783
2 18 13.502     -13.317    
2 19 634.85     -181.93    
2 20 -2026.1 8.1549   -347.5 1.216  
2 21 498.9 -1.487   -359.6 1.238  
2 22 -44.958     55.881    
2 23 -204.51     255.41    
2 24 616.62 -2.1164   -663.45 2.3281  
2 25 -56.69 9.805   215.5 -1.519  
2 26 417.6 0.08726   452.2 -1.997  
2 28 46.06 1.545   70.88 -1.09  
2 30 470.4     -146.1    
2 33 -19.82 0.5941   160.4 -0.5148  
2 34 642.27 -3.8641 0.0055 -197.06 1.8723 -0.0027
2 35 -174.6 1.96   154 -1.303  
2 36 179.7     -113.8    
2 37 967.9 -0.03862   -300.6 -0.09576  
2 38 141.1 -0.3025   -139.5 0.9076  
2 39 388.4     -152.2    
2 41 -339.8 1.297   698.5 -2.159  
2 42 2.406 -0.1882   60.2 0.1565  
2 43 -322.1 -0.20367 0.004517 1182.6 -5 0.0037455
2 45 389.28     -174.41    
2 46 491.23 -1.8285   -734.87 3.3463  
2 47 673.2271 1.9523   92.7 -0.8135  
2 48 249.18     -81.79    
2 49 1171.32 3.92127   90.0134 -0.920017  
2 52 -86.231     -39.373    
2 53 9.389999     57.86    
2 55 -456.08 2.4334   298.55 -1.4153  
2 56 775.56     -65.66    
2 61 324.316     -156.458    
2 84 -44.3408 -0.65212   1753.135 -3.112  
2 85 566.2915 -0.14057   -1213.93 5.14012  
2 87 -92.7302 -0.25088   -1151.296 4.7125  
2 89 1230.781 0.17033 0.0141503 4896.219 -1.86077 -0.0254894
2 90 1625.909 -2.40107   159.8103 1.85317  
2 91 2979.973 4.82369 -0.0272505 724.9113 -4.79411 0.0056279
2 93 -740.2421     232.905    
2 98 2487.632 -3.28182   1804.025 -5.18107  
2 99 -2399.738 -0.27451 0.0329518 658.1962 0.57714 -0.0078001
3 4 139.2 -0.65   -45.33 0.4223  
3 5 3972 -13.16 0.01208 3049 -12.77 0.01435
3 6 1604.3 -2.0299   13.733 -0.11768  
3 7 792 -1.726   332.3 1.158  
3 8 1356 -2.118   2340 -5.043  
3 9 146.2 -1.237 0.004237 -57.53 1.212 -0.003715
3 10 -365.5 1.874   1011 -2.167  
3 11 -274.54 0.91491   622.73 -1.7605  
3 12 170.5 -0.02393   108.3 -0.262  
3 13 -87.08 -0.1859   179 0.05615  
3 14 2036 -8.729 0.008138 -121 -1.901 0.006999
3 15 139.67 0.037692   105.63 -0.60667  
3 16 -71.4 0.7078   16.29 -0.6022  
3 17 1044.7 -1.7112   154.39 1.2458  
3 18 -1553.9 0.1615 0.0082 1810.8 -5.7594 0.0023
3 19 -17.44 0.9437   111.8 -0.5959  
3 20 69.561 1.8881   613.32 -1.595  
3 21 73.04601 -0.21322   -58.972 0.1046  
3 22 133.66 -0.46141   -142.2 0.39662  
3 23 66.214 -0.63629   -78.116 0.69975  
3 24 269 -1.776 0.002645 -305.5 2.12 -0.003239
3 25 595.2 3.309 -0.02844 1885 -10.98 0.01661
3 26 134.1 -0.8156 0.00145 -330 3.066 -0.005376
3 27 936.3391 -4.4141 0.012232 1866.23 -9.28137 0.008299
3 28 3736 -25 0.04593 574.6 -3.702 0.003682
3 29 77.083 -0.3094   -2.1662 0.1196  
3 30 331.6 0.3778   0.4086 -0.4601  
3 31 -148.14 2.2658 -0.00353 -93.18999 1.5036 -0.00141
3 32 -82.28 0.5677   298.9 -0.8374  
3 33 -248.2 1.214   187.5 -0.9020001  
3 35 347.6 -1.43   -345.6 1.545  
3 37 602.1 -7.798 0.01966 1887 -8.707001 0.007813
3 38 808 -5.331 0.006077 -1367 7.883 -0.007754
3 39 -81.68999 1.1229 -0.00105 58.76 -0.6263 0.000668
3 40 123.26 -0.6133   419.04 -0.1703  
3 41 -126.2 0.386   670.8 -1.807  
3 42 134.6 -1.231 0.001488 -2.619 1.094 -0.001557
3 43 -26.852 -0.44215   47.23 0.64039  
3 44 -1172 10.106 -0.01428 -1141.6 8.656199 -0.015439
3 45 380.02 -0.23326   -201.52 -0.068774  
3 46 313.79 -1.1552   -258.12 1.4084  
3 47 1083.63 0.9144 -0.002141 160.13 -1.3578 0.001331
3 48 92.5 1.4186 1.8e-05 -14.89 -0.8126 2e-06
3 49 -103.146 2.6565 -0.002819 45.4296 -0.570848 0.000281
3 52 1412 -3.9917   -660.25 1.4602  
3 53 392.56     -260.22    
3 55 849.08 -6.5044 0.01219 -358.06 3.6831 -0.00782
3 56 -522.32 3.8856 -0.004212 562.72 -2.4316 0.00242
3 61 454.316 -1.21943   -388.19 1.04305  
3 84 277.4415 -0.1843   -223.7499 0.2781  
3 85 825.9189 -4.35541 0.0085572 20.2719 -0.33187 0.0025793
3 87 -1304.107 3.87435 0.0039496 26.3894 0.38631 -0.0027586
3 89 626.9603 -4.30606   2116.398 -2.11062  
3 90 161.7745 -0.56713   785.4488 -3.09114  
3 91 1690.065 -3.38808 0.0202432 -15.3556 -0.15571 -0.0001404
3 93 -630.416     -72.2694    
3 98 1014.686 -1.73087   877.6001 -1.96581  
3 99 4899.846 -3.53433 -0.0358313 -969.6266 3.81305 0.0028389
4 5 3989 -14.09 0.0153 2673 -5.765 -0.000332
4 6 436.21 1.9094   145.54 -0.48799  
4 7 1050.2 -1.9939   24.144 1.6504  
4 8 1375 -1.702   1825 -3.743  
4 9 1001 -1.871 0.000239 -146.6 0.2419 0.0001133
4 10 683.6 -1.02 0.000869 1963 2.656 -0.01355
4 11 -242.5 2.72 -0.003449 1624 -9.409 0.01338
4 12 136.98     377.26    
4 13 -595.1 2.978   375 -1.57  
4 14 2977 -19.16 0.03333 -45.44 5.141 -0.0142
4 15 1250     -316.22    
4 16 -2631 13.56 -0.007036 978.3 -6.481 0.007088
4 17 4000 -16.68 0.02112 3969 8.497001 -0.005945
4 18 135.3 -2.369 0.0039 1698.1 -9.8887 0.0153
4 19 208.1 1.333   170.1 -0.8218  
4 20 1352.5     29.747    
4 21 -46.994 0.30443   113.07 -0.59569  
4 22 213.85 0.19998   -75.01 -0.42684  
4 23 192.52 -0.25363   -38.939 -0.19378  
4 24 -106.2 0.6081   107.8 -0.6785  
4 25 -113.6 19.72   -69.23 -0.7359  
4 26 1358 -9.968 0.02093 1014 -4.702 0.004381
4 27 391.044 0.196357 2.24992e-05 1931.39 -5.15065 4.51638e-07
4 28 2586 -9.5 0.008819 -1494 7.679 -0.01225
4 30 157.9 1.408   181.2 -1.081  
4 31 1856.45 5.9959 -0.01862 1041.33 -5.2068 0.00717
4 32 69 0.4317   448.8 -0.9919  
4 33 277 -0.5955   -156.7 0.1221  
4 35 88.93 0.2236   178.6 -0.7113  
4 37 234.2 -0.2311   -115.9 -0.02925  
4 38 -172.2 0.2257   -13.15 0.001763  
4 39 444.29 0.1947   64.28 -0.5839  
4 40 29.57     153.32    
4 41 2303 -6.346   -736.8 3.332  
4 42 -107.1 0.2564   191.5 -0.5561  
4 43 -26.486 -0.29519   199.48 0.033695  
4 44 -514.79 4.9372   291.65 -1.2039  
4 45 297.73 -0.24204   -248.3 0.25471  
4 46 72.26 -0.1919   763.57 -1.3961  
4 47 1696.96 -0.7064   340.91 -1.008  
4 48 76.73 0.9394 -0.00045 246.08 -0.8198 -0.000137
4 49 -182.325 3.36729 -0.004625 119.767 -0.608934 0.000607
4 52 1000.8 -2.5194   -139.78 0.1146  
4 53 164.05     102.04    
4 55 558.08 0.565 -0.00331 562.34 -3.4373 0.00633
4 56 -307.42 4.1819 -0.007723 1661.26 -8.697001 0.01424
4 61 629.463 -1.39039   -305.273 0.669085  
4 84 930.7075 -4.30401 0.007841 365.3965 -1.20387 -0.0007792
4 85 -313.9384 2.06128   -134.6708 1.38462  
4 87 -935.3928 1.26386 0.0041351 4101.374 -1.19824 -0.0186009
4 89 524.3056 -4.26859   1259.47 -1.91791  
4 90 453.4621 -2.03845   3997.18 -2.994  
4 91 1077.47 -2.43883   -998.0735 4.48792  
4 93 -478.068     15.0501    
4 98 1113.436 -0.428312   -281.4692 1.00738  
4 99 335.1104 2.26653 0.0239277 3792.062 -2.55407 -0.0217293
5 6 346.31 -2.4583 0.0029287 -1218.2 9.7928 -0.016158
5 7 -801.9 3.824 -0.007514 1460 -8.673 0.01641
5 8 83.91 -1.262   465.4 -1.841  
5 9 -250 2.857 -0.006022 653.3 -1.412 0.000954
5 10 -281.4 2.379 -0.006668 1590 -24.57 0.06212
5 11 973.8 -5.633 0.00769 310.4 1.538 -0.004885
5 12 235.9 -0.5874   839.6 -1.215  
5 13 816.7 -5.092 0.006065 650.9 -0.7132 0.000815
5 14 -923.7 2.468   -75.63 -0.1511  
5 15 -355.1 0.58   -660.2 1.743  
5 16 104.6 -5.014 0.008854 1876 11.5 0.09
5 17 -1114 5.916 -0.007126 1325 -6.263 0.007584
5 18 -3061.2 9.5413 0.1842 -643.09 2.9346 -0.0055
5 19 123.5 0.8503 -0.002478 -46 4.415 -0.00878
5 20 -1295 4.3634   1525.8 -4.9155  
5 21 238.1 -0.7077   2177 -4.363  
5 22 -126 0.1322   2389 -4.509  
5 23 1314.8     963.37    
5 24 925.6 -2.027   3139 -5.964  
5 25 1862 32.07 -0.009397 3664 34.13 0.002987
5 26 741.8 -2.098   1091 -1.274  
5 27 2100     316.6    
5 30 738.4 -1.771   616.5 -0.1457  
5 31 499.8 -2.41   -468.8 2.421  
5 32 838.8     774.7    
5 33 699.7 -1.767   1439 -1.673  
5 34 -148.9 1.034   1255 -2.538  
5 35 190.4 -1.2   -452.3 1.956  
5 36 1117 -2.196   1072 -1.248  
5 37 439.4     959.3    
5 38 848.6     1253    
5 39 1036 -2.995   -366.4 1.129  
5 41 403.8 -0.9346   703.4 -1.383  
5 42 3121 -13.69 0.01446 2601 -1.25 -0.006309
5 43 401.89 -0.43627 -0.002004 -238.36 5 -0.008186501
5 45 -32.643 -0.010434   2985.8 -6.227  
5 46 1201.3 -4.6803   -516.99 2.1888  
5 47 186.24 -3.1349 0.007737 1460.82 -5.962 0.004691
5 48 1627.81 -5.8598 0.005497 -808.4 3.8321 -0.005877
5 49 -150.961 0.527951   868.681 -2.20103  
5 52 -3745 4.5137 0.0636 7712.2 -7.6896 -0.035
5 53 495.28 -2.6496 0.00159 700.05 0.2237 -0.00244
5 56 34.94 1.0075 -0.002547 942.22 -2.3183 0.001188
5 61 1105.94 -1.68763   1343.95 -2.16488  
5 84 292.6468 -1.59145   147.0663 2.08434  
5 85 1026.29 -3.17777   -792.988 3.87681  
5 87 -348.7564 1.92474   1003.498 -2.48421  
5 89 -2448.212 -2.13997 0.0332832 -234.3916 4.01945 -0.0134709
5 90 1178.048 5.33766   1044.876 -3.71273  
5 91 -159.8631 2.41804   662.1286 -3.28127  
5 93 -367.321     34.7132    
5 98 225.0235 -4.3271 0.0030855 448.381 -1.61662 0.000518
5 99 -352.184 -1.58363 0.0090199 1751.43 -1.09998 -0.0148923
6 7 -328.5 1.0823 -0.0022 -524.3 4.6065 -0.004
6 8 -867 -1.258 0.02998 265.5 -2.905 0.002283
6 9 86.439 -0.46505   394.78 -0.36048  
6 10 -392.5 2.256   -158.4 -0.6469  
6 11 299.23 -1.2702   294.76 0.3745  
6 12 220.7 -0.6402   444.7 -0.06819  
6 13 -87.48 -0.5522   475.2 0.1198  
6 14 -495.25 1.0807   -467.95 0.65743  
6 15 -1508.5 4.4917   -278.09 -0.39888  
6 16 -1039 5.603 -0.006551 39.33 -3.354 0.006714
6 17 -2012 13.46 -0.02004 251.2 -1.274 0.002214
6 18 -341.34 -5.8042 0.0141 -230.38 -0.3825 0.0023
6 19 97.97301 -0.28666   615.01 -0.9444399  
6 20 -733.07 2.3351   1075.5 -3.4339  
6 21 -16.521 -0.28137   1831.2 -2.9694  
6 22 -85.926 -0.26371   1904.4 -2.7981  
6 23 -139.58     893.38    
6 24 -40.13 -0.06709   2150 -2.813  
6 25 3000 -11.81   2955 -6.383  
6 26 374.2 -2.212 0.002688 1079 -1.766 0.001238
6 28 -332.4 4.419 -0.007797 2645 -9.172001 0.01177
6 29 75.71 -0.3753   1334 -1.863  
6 30 -369.8 2.203   662 -1.903  
6 31 33.19 -0.2074   -3.428 0.483  
6 32 180.5 0.3161   1965 -3.858  
6 33 28.95 -0.3303   648.8 0.8050001  
6 35 -185.9 0.03906   145 -0.6343  
6 36 164     135.9    
6 37 -43.88     2421    
6 38 -99.57999     1235    
6 39 101.2 -1.078   -269.7 1.732  
6 41 308.7 -1.175   678.1 -1.335  
6 42 68.972 -0.41997   2540.7 -3.5236  
6 43 -308.7 1.7454 -0.00335 952.24 -3.3287 0.0053598
6 45 -242.6 0.29562 -9.0055e-05 4519.3 -19.456 0.025981
6 47 -119.08 0.9938   -52.69 -0.7465  
6 48 210.91 -2.4953 0.0048 -132.93 0.6584 -0.00208
6 49 197.395 -0.985958   -195.127 1.17652  
6 52 673.72 -2.3567   2676.7 -5.4899  
6 53 137.95 -1.4112 0.00172 524.52 0.4314 -0.00166
6 56 166.42 0.994 -0.003346 1683.48 -8.003099 0.01159
6 61 34.7884     641.041    
6 84 -704.2285 -1.26236 0.0149627 152.7192 2.17856 -0.0098745
6 85 -348.9494 1.41462   2127.895 -4.14737  
6 87 -1230.497 3.91001   1142.897 -2.92427  
6 89 -671.2604 1.58636 -0.0048637 985.4429 -2.42145 -0.0062036
6 90 53.7776 -0.9791   94.629 0.30192  
6 91 1741.061 -4.73718   -558.6751 1.11398  
6 93 1216.71 -5.44835   -386.355 3.77874  
6 98 1037.56 -5.46099   1421.557 0.34143  
7 8 -2686 19.44 -0.02702 148.4 -2.757 0.002329
7 9 190.5 -3.669 0.008838 770.6 -0.5873 -0.003252
7 10 -1545 6.512   512.6 -2.145  
7 11 -433.288 3.0862 -0.002012 311.974 -1.3412 0.001074
7 12 140.71     53.28    
7 13 177.665 -3.72906 0.010763 433.207 -0.605276 -0.000914
7 14 798.5 -5.869 0.01032 -980.6 3.671 -0.005908
7 15 1524 -2.531   -851 1.034  
7 16 274.5 -0.5905 0.002205 -446 -0.7738 0.002634
7 17 158.4 0.5246   -131 -0.7957  
7 18 -3178.5 9.8213 -0.0034 -393.18 0.5546 -0.0029
7 19 -634.1 3.59   509.6 -1.916  
7 20 -1795.2 12.708 -0.015455 624.97 -4.6878 0.0052371
7 21 86.68999 1.592   313.3 -0.5041  
7 22 134.1 0.9495   748.2 -1.319  
7 24 1008 -1.795   1282 -2.815  
7 25 -1895 9.303   591.6 -3.08  
7 26 -595.7 2.634   882.6 -2.606  
7 30 -123.8 3.847   501.4 -1.939  
7 31 372.5 -0.9091   -368.8 0.7775  
7 33 822.2     -17.99    
7 35 117 -0.611   -370.8 0.1043  
7 36 419.8 2.436   276.9 -0.9948  
7 39 -494.2 2.826   -121.8 -0.6029  
7 41 676 -0.9909   808.4 -2.929  
7 42 274.37 -0.5861 -0.00030011 1632.9 -2.8719 0.003455
7 43 -75.7467 -0.98514 0.0033318 717.485 -1.48515 -7.437899e-14
7 44 -804.28 2.828   594.45 -2.2535  
7 45 509.3 -0.29   -523.8 3.158  
7 46 659.22 -1.8841   -588.21 0.9707  
7 47 934.67 -4.4232 0.006054 -649.31 1.3487 -0.001586
7 48 64.43999 -0.0094   -439.58 0.3142  
7 49 -1119.8 7.95909 -0.008555 -128.903 -0.468519 -0.000916
7 53 499.44 -6.6553 0.01656 952.57 -0.8437 -0.0048
7 56 -302.93 0.5975   652.86 -1.8013  
7 61 1038.3     -270.53    
7 84 659.2109 -0.59252 0.0451602 151.31 -3.00895 0.0019814
7 85 2770.851 -2.00944   1996.724 -5.47448  
7 89 2707.161 -2.51124 -0.0022558 -399.1902 0.16195 -0.0067585
7 90 -1616.174 5.32305   275.7479 -1.97057  
7 91 318.2128 -1.42376   385.0068 -2.49001  
7 93 4878.28 -6.38758   -444.615 -0.776483  
7 98 206.2641 -2.57259 0.0032526 -371.2031 0.99046 -0.000807
8 9 -145.2 -0.738   -666.8 1.918  
8 10 5.604     -410.21    
8 11 -212.9     -224.4    
8 13 -329.3     -80.58    
8 17 542 -6.792 0.01655 -131.1 -0.9399 0.000469
8 18 -4080.9 12.859 -0.0101 -41.594 -3.5887 0.004
8 20 401.88     281.08    
8 24 2356 -3.347   2157 -3.718  
8 25 555.5     1554    
8 31 -309     191.7    
8 42 391.2 -0.8799   3630 -6.23  
8 52 4911.4 9.8501   2332.5 -4.0832  
9 10 197.6     -93.07999    
9 11 -16.486 -0.27924   33.415 0.21913  
9 12 -83.57     101.3    
9 13 3645 -26.91 0.04757 695.8 -0.9619 -0.002462
9 15 -47.97     119.5    
9 16 -389.6 0.1944 0.001863 2831 -13.01 0.01558
9 17 1732 -9.896001 0.0141 1460 -13.73 0.02917
9 18 -1908.7 4.1057   307.16 -0.8161  
9 19 -191 0.6835   79.08 -0.3808  
9 20 -109.51 0.96888   178.22 -0.91676  
9 21 -99.97601     55.27    
9 22 -18.695 -0.52606   -218.94 1.0749  
9 23 810.17 -3.2209 0.0021443 -48.641 -0.79498 0.0037129
9 24 -208.71 0.8293 -0.0014 155.73 1.4412 -0.0025
9 25 1297 -1.365 -0.02253 1375 2.499 0.006309
9 26 -35.89 -0.1009   -32.6 0.0847  
9 27 -169.6 2.986   -328.1 0.3045  
9 28 419.9 0.09772   315.3 -0.5617  
9 29 2.714     64.41    
9 30 -986 3.847   277 -1.357  
9 31 478.5 -1.148   -72.58 0.4909  
9 32 346.6 -0.7017   -182 0.7905  
9 33 -717.76 2.9431   319.69 -1.4362  
9 34 -62.43 -0.8977   -481.2 9.604  
9 35 -76.87 0.5372   38.06 -0.5189  
9 37 64.01 -1.077   -153.4 3.143  
9 39 80.79201 -3.702 0.011586 1955.5 -10 0.011386
9 41 64.21     -148.3    
9 42 437.739 -2.7983 0.00364 364.423 2.1022 -0.004653
9 43 -62.857 0.2898   80.038 -0.10124  
9 45 -497.98 0.79715 0.00029817 945.14 -3.8168 0.0045351
9 47 502.1 0.3401   141.01 -0.9829  
9 48 37.37     -116.4    
9 49 410.655 -1.1056   -201.105 0.7123  
9 52 -153.7 0.242   2311.5 -6.6054  
9 84 173.4451 -5.52695 0.0160979 958.3726 -4.73012 0.0047161
9 85 824.1235 -2.88368 0.0041569 670.0023 -5.05233 0.0074865
9 87 99.5504 0.45575   -1504.191 4.63058  
9 89 147.2528 -2.74448   177.8232 -2.24998  
9 90 331.1518 -1.11421   -30.955 -0.71244  
9 91 571.6566 -4.43975   -1449.573 4.44554  
9 98 519.4855 -5.4673 0.0068391 3306.365 0.15196 -0.0082641
10 11 -208.4     389.7    
10 12 -160.7     226.6    
10 13 209 -0.6241   235.7 0.1314  
10 20 435.64     -188    
10 21 985.7 -2.986   -888.3 3.426  
10 22 -41.537     354.71    
10 29 -373.7     -397.5    
10 30 -742.7     -214.8    
10 32 114.3     293.5    
10 34 236.6     -93.066    
10 37 -43.56     945.6    
10 39 2371     -225.3    
10 42 716.7 -1.516   1161 -0.5724  
11 12 342.4     -251.7    
11 13 195.3 -9.75 0.04051 824.2 -6.009 0.008271
11 15 3168 -24.07 0.04303 3329 -13.78 0.01193
11 16 152.8 -1.099   160.8 0.8719  
11 17 -1355 7.683001 -0.01012 3499 -22.96 0.03543
11 18 87.6 1.4109   45.309 -1.4281  
11 19 -193.23 0.43006   139.55 -0.43665  
11 20 62.031 1.0567   59.594 -0.71198  
11 21 -49.339     48.852    
11 22 168.17 -1.0536   -461.35 1.8569  
11 24 -5.71 -0.2724   223.4 0.1237  
11 25 3351 -14.54   -788.6 1.693  
11 26 9.222 -0.3292   -50.36 0.02448  
11 28 861.1 -1.693   280 -0.9491  
11 30 80.68999     -136.3    
11 31 -72.07     69.25    
11 32 82.96     11.62    
11 33 -386.3 1.892   248.3 -1.198  
11 35 296.8 -1.264   -337.1 0.8843  
11 36 -92.12 0.9031   503.5 -1.792  
11 37 -201.4 0.5487   -320 1.052  
11 39 96.77 0.4827   16.69 -0.5966  
11 41 -338.8 1.837   3.924 -1.174  
11 42 374.1 -1.976 0.001682 460.8 -0.06206 4.1e-05
11 43 -28.231     36.948    
11 44 745.4     -447.04    
11 45 -579.11 0.9455   966.35 -2.1861  
11 47 758.13 -0.2593   32.71 -0.8641  
11 48 611.47 -2.4783   -1031.78 3.9906  
11 49 2973.58 -5.45555   81.6384 -1.3111  
11 56 -1336.2 6.7742 -0.0082 1915.2 -9.9994 0.0126
11 61 -1366.59 5.90673 -0.007325 2622.04 -11.7013 0.013472
12 18 -9.2978     -123.73    
12 19 92.21     -33.64    
12 24 -142.2 0.572   465.8 -0.7730001  
12 25 1894     18.79    
12 29 161.8     13.97    
12 37 745.4 -0.622   -479.1 0.8031  
12 39 580.3     -285.5    
12 42 227.6 -0.7762   509 -0.2248  
12 44 489.15     -441.01    
12 45 260.64 -1.2868   -597.09 2.5295  
13 18 -199.94 -6.9867 0.0193 -430.49 -0.728 0.004
13 19 1987 -8.022 0.01065 -588.8 1.481 -0.002636
13 20 521.48     -310.82    
13 21 -208.6 -0.2571 0.002418 872 -2.939 0.001269
13 22 492.9 -6.475 0.01806 215.3 -2.482 0.002745
13 23 -607.35 2.3467   97.12801 -0.64386  
13 24 -425.4 0.9514   641.2 -1.486  
13 25 974 -1.368 -0.01983 381.1 -5.682 0.01675
13 26 -305.1 0.7063   319.6 -1.368  
13 28 35.02 1.702   198.5 -1.434  
13 29 102.6     -210.1    
13 30 513.7     -299.6    
13 32 -104.8     464    
13 34 -137.87     169.27    
13 37 -422.7 2.23   -326.4 0.24  
13 38 155.7 -1.578   -528.8 2.822  
13 42 397 -1.379   -214.1 1.134  
13 43 -124.33 -0.29398   561.14 -0.7058  
13 44 -454.92     310.75    
13 45 -515.93 0.3835   1368 -2.6254  
13 48 1321.52     -361.25    
13 49 3858.07 -9.278001 7e-06 -224.782 -0.410609 -4e-06
13 56 -209.209 -0.470423 0.006918 1163.91 -7.1332 0.00839
13 93 -584.728     178.501    
14 15 1517 -12.72 0.02557 -1074 9 -0.01795
14 16 -472.4 -0.2051 0.01058 836.6 -5.208 0.004801
14 19 -412.38 -0.49092 0.0062553 2412.2 -10.495 0.0097411
14 24 -65.76 -0.3148   333.9 -0.1415  
14 25 2553 -11.9   3873 -9.315001  
14 29 -205.1     244.4    
14 39 162.14     -112.76    
14 42 124.3 -1.147   621.9 0.258  
14 43 -143.07     182.58    
14 47 413.11     -293.93    
14 56 190.882     14.9127    
15 16 402.6 -1.614   -639.9 2.561  
15 19 242.2     -131.9    
15 24 -3.28     43.83    
15 25 3888 -16.26   -868.8 2.948  
15 38 -330.2     904.1    
15 39 -88.49     -230.55    
15 42 -131.9 -0.007369   1248 -2.79  
15 43 -186.98     295.07    
15 47 444.67 0.8351   -196.23 -0.0511  
15 56 1178.79 -9.99911 0.020758 1667.89 -7.58704 0.008006
16 22 -473 0.8883   406.8 -1.524  
16 24 215.9 -1.399   -825.9 3.15  
16 25 1622 -4.812 -0.01856 -94.87 -9.612 0.03722
16 38 -7.532001 -0.8077   35.16 0.09722999  
16 39 965     -311.9    
16 42 324.15 -1.4264   -198.32 1.452  
16 45 -420.24 0.26315   -1035.8 3.078  
16 47 -729.5 6.2811   -66.61 -0.696  
16 48 2111.24     -235.61    
16 56 2662.02 -13.9855 0.017738 -1780.41 5.71975 -0.00165
17 18 74.285 14.613 -0.0283 -558.39 1.2436 -0.0007
17 19 393.9 -4.703 0.009003 2987 -9.336 0.007147
17 21 582.1 -2.33 0.000377 -338 3.372 -0.003676
17 24 3986 -16.15 0.01635 2626 -10.59 0.01466
17 25 3709.2     1583.8    
17 27 3770 1.686   1.655 -1.164  
17 31 1268 -3.042   -818.8 3.229  
17 39 -391.9     650.7    
17 42 1371 -3.323   1091 -0.2657  
17 47 1271.42 -6.4373 0.006451 -2476.18 10.9894 -0.009617
18 19 746.12 -2.1937   -2307.8 5.8186  
18 20 -451.49 -0.4031   -2617.7 4.614  
18 21 -67.106 -0.4933   -1592.8 2.8397  
18 22 -978.25 2.1884   946.79 -4.9886  
18 24 229.66 -1.5005   -2111 6.3625  
18 33 -713.65 1.9191   -763.19 0.603  
18 38 197.95 -0.3316 -0.0004 -1052.5 1.6854 0.0027
18 42 268.23 -1.4137   -5894.1 13.088  
18 43 -250.25 0.3811   -1269.7 2.6335  
18 45 -516.31 1.6943   -1646.8 2.7237  
18 47 489.93 -0.5591 -0.00102 -2250.64 5.4638 -0.00015
18 52 -674 1.8854   4998.6 1.1962  
19 21 176.5 -1.237   -368.7 1.992  
19 22 -78.96     14.76    
19 24 65.82 -0.6265   357.6 0.7676  
19 25 1283 3.361 -0.02978 2331 -9.238001 0.01158
19 26 117.53 -0.44692   -128.21 0.50349  
19 28 468.8     434.8    
19 29 -18.8 -0.3652   41.54 0.646  
19 31 506.6 -1.263   11.72 0.7004  
19 33 -211.2     362.6    
19 34 11.65 -1.229   -1428 7.698  
19 36 267.1     -144.7    
19 37 61.96 -0.4161   -19.1 1.195  
19 39 57.08 -0.7417   -160.48 1.0644  
19 41 -75.67     26.8    
19 42 256.2 -1.526 0.001118 1336 -3.395 0.004586
19 43 -28.653 -0.48152   56.754 0.89781  
19 45 237.42 -1.2928   -642.44 2.8574  
19 49 297.646 -0.66206   -116.794 0.54754  
19 56 -50.8443 -0.025287   180.813 -0.0641231  
20 21 27.618     702.4    
20 22 94.606     425.97    
20 24 701.95 -1.7576   213.34 2.1861  
20 25 -1398.7     1000    
20 32 146.06     780.71    
20 33 -18.328     753.21    
20 37 -447.95 1.5141   283.64 1.5491  
20 39 -421.21     93.773    
20 41 -271.176 1.4107   218.974 -0.8061  
20 42 1060 -2.822   578.3 1.493  
20 43 720.45 -1.5187   -140.77 0.309  
20 44 -65.631     -14.016    
20 45 508.72 -1.4005   -386.93 2.3961  
20 47 -369.31     -0.29    
20 48 -400.86     -244.69    
21 22 70.79     -66.21    
21 23 592.4 -4.2459 0.0069046 603.29 -3.977 0.0062484
21 24 16.34 0.07287   95.05 -0.2348  
21 25 3985 -15.7   15.62 -1.099  
21 26 24.44 -0.4713   142.1 -0.153  
21 27 1248 -2.04   1295 -4.224  
21 28 295.9     -137.7    
21 30 666     -390.6    
21 33 128.8 -0.2077   -92.68 -0.01307  
21 37 280     -207.3    
21 39 -70.45     -59.29    
21 42 -31.42 -0.248   370.6 -0.322  
21 43 -325.77 2.0412   70.075 -1.149  
21 44 530.3     17.052    
21 45 207.12 -0.43964   -175.29 0.32745  
21 49 955.8281 -1.00012   -151.036 -0.458824  
21 56 842.486 -1.8434   -313.202 0.4139  
22 23 187.43 -3.446 0.0067179 1468.9 -5 0.003701
22 24 46.29 -0.2115   46.03 0.05388  
22 25 3353 -14.2   368.6 -1.748  
22 26 822.4 -2.05   -423.1 0.8154  
22 30 -174.6     106.3    
22 32 132.7 -0.1183   -23.81 -0.09203999  
22 33 -139.6 1.022   96.4 -0.776  
22 35 -178.3 0.7426   -39.45 -0.8556  
22 37 160.7     -135.9    
22 39 -147.64     75.45    
22 42 10.7 -0.2702   224.4 -0.1399  
22 43 108.83 -0.86059   -358.57 1.3307  
22 45 7.3664 0.40456   -1.6641 -0.37825  
22 48 102.8 -0.0879   -446.86 0.4276  
22 49 -1017.26 3.0909   894.509 -2.93164  
22 56 262.138     -229.081    
23 24 -323.17 1.1973   350.92 -1.3456  
23 33 599.82     -364.76    
23 37 325.81     -199.87    
23 42 289.08 -0.5852   -69.60101 -0.4274  
23 56 401.698     157.634    
24 25 -131.8 9.802 -0.03582 972.1 -6.82 0.009219
24 26 441.5 -0.5353   -65.74 0.0967  
24 27 3286     167.5    
24 28 9.362 1.033   52.01 -0.9095  
24 30 750.2 0.8165   100.5 -0.8269  
24 32 49.51 0.6829   186.4 -0.7294  
24 33 203.2 -1.328   -1360 7.402  
24 35 325.2 0.4405   -60.89 -0.6321  
24 36 902     -194.9    
24 37 220.6 0.3756   -134.4 -0.3226  
24 38 197.4 -0.4858   -98.98 -0.02128  
24 39 512.7 0.02702   -168.4 -0.123  
24 42 -37.183 -0.047827   60.78 0.024262  
24 43 190.45 0.012716   -131.87 -0.014204  
24 45 22.779 0.042145   14.947 -0.11086  
24 49 516.966 0.19471 0.001855 -198.677 0.435084 -0.001271
24 52 1366.3 -3.8385   -580.46 1.1653  
24 56 120.59 1.2816   261.15 -0.8815  
25 26 3986 25   3638 -14.25  
25 27 -184.5 2.2806   2926.02 -1.8141  
25 33 -69.88     981.5    
25 39 -12.71 -0.4758   472.49 -0.5503  
25 42 207.16 -1.2206   223.782 -0.5826  
25 43 96.855 -1.2993   2991.9 -9.3959  
25 45 -27.161 0.611   4235.3 -16.954  
25 49 593.203 -0.7904   88.32201 0.1605  
26 27 85.6     986    
26 28 68.87 3.217   655.7 -2.203  
26 32 643.8 -0.7376   17.81 -0.2245  
26 33 9.258 -0.1079   121.4 0.05397  
26 34 -70.24     132.2    
26 37 159     108.4    
26 39 606.9     -340.9    
26 42 119.3 -0.5691   522.9 -0.2485  
26 43 53.75     -47.089    
26 52 324.62 -1.1828   11.442 0.7866  
27 33 505.4     81.44501    
27 42 2004 -4.5   2600 -4.8  
28 32 212.4 -0.3692   200.6 -0.228  
28 37 -93.31 -0.1286   319.4 0.03419  
28 42 29.45 -0.9194   92.4 1.191  
28 43 166.56 -1.0407   1.0902 1.5927  
28 45 89.744 -1.0122   40.987 1.1526  
29 35 467.1     -360    
29 39 356.6     -247.6    
29 42 -7.465 -0.4151   439.73 -0.2619  
30 37 -277.6     1168    
30 42 96.59 -0.7691   846.7 0.2545  
30 44 778.78     -384.29    
31 35 -228.4     -47.81    
31 39 373.8     -231.6    
31 47 -210.34 0.9103   106.79 -0.9536999  
32 33 -536.2 1.995   558 -1.924  
32 45 -47.772 -0.009201   92.429 0.17437  
33 35 -83.7 0.1436   -116.7 -0.06775  
33 41 -378.1 2.56   13.78 -0.936  
33 42 -122.5 0.0913   476.9 -0.61  
33 43 -186.4     265.42    
33 56 2459.01     -271.226    
34 39 1025     -416.5    
35 39 -133.35 0.1022   221.74 -0.5021  
35 45 -322.46 -0.020828   67.069 0.23965  
35 49 -3.44708     -72.16901    
36 37 -74.88     1004    
36 39 -110.34     97.36    
37 39 967.74     -306.22    
37 41 -211.1     516.5    
37 42 -24.82 -0.5324   81.56 0.7293  
37 43 321.62 -4.9963 0.013871 713.9 -2.7759 0.00091722
37 45 185.82     -139    
38 39 190.06     -229.97    
38 40 -57.38     110.4    
38 42 112.7 -0.4103   21.04 -0.1288  
38 43 -22.572     -7.56    
39 42 141.2 -0.8783   666.5 -0.1555  
39 43 53.871 -0.67747   -54.26 1.0612  
39 44 -310.13     -367.48    
39 49 -18.3768 -0.450261   -2.27584 0.601128  
40 42 165.6     -109    
41 42 683.3 6.321   865 -2.89  
42 43 242.49 -0.038323   20.834 -0.34718  
42 45 183.79 -0.15182   -61.922 -0.059442  
42 46 298.46 -0.6823   499.59 -0.8158  
42 47 2187.67 -1.057   165.66 -0.9151  
42 48 499.19 0.5131   148.66 -1.0328  
42 49 -49.6851 3.86633   159.179 -1.11479  
42 52 313.43 0.0911   -30.564 -0.2455  
42 55 373.49 0.0647   75.45 -0.6572  
42 56 -581.16 4.1194   660.47 -2.0132  
42 61 509.274 -0.533745   -108.172 -0.132539  
42 84 -883.9302 4.0287   360.0808 -1.37211  
42 85 493.7747 -4.10779 0.0119213 986.9591 -2.85003 0.0018563
42 87 -501.6695 1.6261   -935.6061 4.67403  
42 89 -381.9636 -3.00577 0.0076136 2358.513 -1.30922 0.0137839
42 90 -1078.495 3.65154   1039.753 -3.51543  
42 91 1654.642 -4.24837   -171.2349 0.62135  
42 93 246.348 -1.9006   1120.89 -3.1028  
42 98 449.5142 2.1727 0.0360498 4258.272 0.34026 -0.029654
43 45 -523.96 0.4945   1414 -2.8776  
43 56 19.221 0.4413   117.208 -0.3946  
43 84 -617.0431 2.40181   -323.6833 -0.13058  
43 85 826.0889 -0.93908   -450.7675 0.94786  
43 89 580.1045 -2.24427 -0.0080098 4927.307 -0.63511 -0.0351738
43 90 277.9974 0.25973   122.9861 -1.96464  
43 91 -312.4461 1.126   186.7351 -0.9786  
45 56 184.792     -76.1382    
46 52 -1423.7 3.9162   1738.5 -3.9729  
47 48 -91.65 -0.3411   117.57 0.7114  
47 49 -188.913     308.235    
53 56 912.2161 -2.02314   -604.897 1.04748  
55 56 -9.63211 0.555403 -6.5e-05 125.526 0.289226 -0.000969
56 61 200.04 0.1979 -0.0016 742.31 -4.1234 0.0078
84 85 -103.0519 -1.42845 0.0094424 283.1673 -5.14586 0.0208006
84 89 -107.3735 -3.90856 0.0005537 1094.895 -4.10982 2.63e-05
84 91 133.3952 -2.64806 -0.0025991 -591.0368 0.45605 -0.0035024
84 98 -113.0145 -1.48378   -35.932 -1.52136  
84 99 4542.127 0.85207 -0.0518203 -4116.333 -1.71395 -0.0073933
85 87 -1403.31 -4.02583 0.0382461 -516.843 -3.5941 0.0160959
85 90 855.7144 -1.14021   -254.6989 -0.46519  
87 91 -1138.034 0.70013   1824.841 -4.26948  
89 90 -1679.977 4.40837 -0.0092342 4209.48 -0.75036 -0.0356672

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 Main Group No. Main Group Name 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
93 HCONHCH3 49 HCONR 2.4617 2.1920
94 HCONHCH2 49 HCONR 2.4617 1.8420
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
122 CH3S 61 CH2S 1.6130 1.3680
123 CH2S 61 CH2S 1.3863 1.0600
124 CHS 61 CH2S 1.1589 0.7480
153 H2COC 53 EPOXIDES 0.9104 0.6538
178 C3H2N2+ 84 IMIDAZOL 1.3662 0.6797
179 BTI- 85 BTI 5.6210 5.9463
184 C3H3N2+ 84 IMIDAZOL 1.8430 1.6997
189 C4H8N+ 87 PYRROL 2.7867 2.7723
195 BF4- 89 BF4 3.9628 0.6214
196 C5H5N+ 90 PYRIDIN 2.1094 2.5106
197 OTF- 91 OTF 3.3710 2.0001
201 -S-S- 93 -S-S- 1.0678 2.2440
209 SO4 98 SO4 0.9903 3.5249
210 HSO4 98 SO4 1.5654 3.8076
211 PF6 99 PF6 3.8183 3.6018
220 C5H4N+ 90 PYRIDIN 2.4873 2.4457

List of Main Groups

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

No. Main Group Name List of 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
49 HCONR [93]HCONHCH3 [94]HCONHCH2
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
61 CH2S [122]CH3S [123]CH2S [124]CHS
84 IMIDAZOL [178]C3H2N2+ [184]C3H3N2+
85 BTI [179]BTI-
87 PYRROL [189]C4H8N+
89 BF4 [195]BF4-
90 PYRIDIN [196]C5H5N+ [220]C5H4N+
91 OTF [197]OTF-
93 -S-S- [201]-S-S-
98 SO4 [209]SO4 [210]HSO4
99 PF6 [211]PF6

 

Interaction Parameters Matrix

mod. UNIFAC (Do) Published Parameters