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]
[Interaction Parameters Matrix
]

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)

The parameters of the latest articles "Hector, Gmehling, Fluid Phase Equilib. 371, 82-92 (2014)" and "Constantinescu, Gmehling, J.Chem.Eng.Data, 61(8), 2738-2748 (2016)" are not included.

List of Interaction Parameters

i 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 -0.8709  
1 10 875.8500     256.2100    
1 11 98.6560 1.9294 -3.1331e-03 632.2200 -3.3912 3.9282e-03
1 12 508.4000 -0.6215   238.5000 -0.5358  
1 13 233.1000 -0.3155   -9.6540 -0.0324  
1 14 -164.0400 4.9683 -1.0252e-02 326.0400 -2.6348 3.3576e-03
1 15 350.5800 0.0667   207.2600 -1.0916  
1 16 -175.7000 1.8570   205.6500 -1.4436  
1 17 958.7400 -0.1484   2257.3000 -5.6676  
1 18 1802.3000 -17.1710 3.6000e-02 -436.1500 3.4225 -8.7000e-03
1 19 593.0700 0.7335   293.8100 -1.3979  
1 20 1182.2001 -3.2647 9.1980e-03 2017.7001 -9.0933 1.0238e-02
1 21 401.0000 -0.7277   -65.6850 0.0741  
1 22 -233.6600 1.2561   311.5500 -1.1856  
1 23 -653.7400 4.5311 -8.7350e-03 1302.6000 -8.4270 1.4417e-02
1 24 267.5100 -1.7109 3.3880e-03 -148.0700 1.0927 -2.4160e-03
1 25 -1385.0000 15.8900 -4.8310e-02 3264.0000 -20.8400 3.3170e-02
1 26 2345.0000 -13.2000 2.1560e-02 -396.5000 3.0920 -6.2660e-03
1 27 2383.0000 -2.6930   1744.0000 -4.0820  
1 28 24.3300 1.5210   72.1200 -1.1260  
1 29 465.9000 -0.8557   -59.9000 -0.0083  
1 30 577.7000 0.9384   210.5000 -1.0810  
1 31 897.7000     28.1700    
1 32 559.9000 -0.3564   166.0000 -0.7116  
1 33 527.7000 -0.4990   -62.0800 -0.3658  
1 34 477.5000 -0.6581   -22.0400 -0.1018  
1 35 -547.5000 3.4570   477.1000 -2.1750  
1 36 1662.0000     -291.9000    
1 37 334.5000 0.0091   3.2020 -0.6894  
1 38 468.5000 -1.0420   -160.3000 -0.0108  
1 39 406.2000 0.6525   151.0000 -0.9023  
1 40 342.0000 -1.6790   -484.3000 2.4670  
1 41 1312.0000 -3.6430   -314.6000 1.2870  
1 42 -117.1000 0.5481 -9.8000e-04 170.9000 -0.8062 1.2910e-03
1 43 79.5070 0.7089 -2.0983e-03 186.7100 -1.3546 2.4016e-03
1 44 1935.7001     -21.2300    
1 45 164.2500 -0.2683   -44.0690 0.0278  
1 46 677.3200 -2.0066   -249.8500 1.7054  
1 47 3150.8599 -3.1003   189.9110 -0.9413  
1 48 1529.5200 -6.2025 9.7500e-03 82.6000 -0.6150 -6.2300e-04
1 52 24.4320 0.2915   -16.0340 -0.5337  
1 53 269.6700     -41.0000    
1 55 407.4700 -0.2037 -1.6000e-04 -0.0670 -0.3935 4.0000e-05
1 56 1058.3099 -1.1856   438.7600 -1.2256  
1 84 64.2040 0.1029 4.7854e-04 817.0000 -0.0260 -1.9457e-04
1 85 1425.4000 -5.1928 7.5167e-03 204.1700 -1.0978 3.0870e-03
1 87 -406.7700 -1.3769 5.6821e-03 2872.6001 0.4875 -7.6983e-03
1 89 702.8600 -2.9127 9.5811e-03 -189.3400 1.8098 -4.2770e-03
1 90 -403.2800 -2.2550 -2.5863e-03 234.2400 1.5866 -5.1811e-03
1 91 350.0300 1.3905 -1.7443e-02 2214.6001 0.6341 2.2123e-04
2 3 174.1000 -0.5886   -157.2000 0.6166  
2 4 117.3000 -0.8552   -113.1000 1.1720  
2 5 2649.0000 -6.5080 4.8220e-03 1566.0000 -5.8090 5.1970e-03
2 6 -628.0700 10.0000 -1.4972e-02 -96.2970 0.6304 -1.8000e-03
2 7 778.3000 0.1482   -1301.0000 4.0720  
2 8 1207.0000 -1.9550   191.6000 0.4936  
2 9 179.8000 0.6991   91.8110 -0.7171  
2 10 476.2500     202.4900    
2 11 980.7400 -2.4224   -582.8200 1.6732  
2 12 309.8000     -28.6300    
2 13 733.3000 -2.5090   -844.3000 2.9450  
2 14 1857.0000 -8.6530 1.0880e-02 498.8000 -5.1480 1.0390e-02
2 15 224.8000     -124.3200    
2 16 165.3000     -131.5000    
2 17 2800.0000 -10.7200 1.3390e-02 3982.0000 -19.7200 2.7830e-02
2 18 13.5020     -13.3170    
2 19 634.8500     -181.9300    
2 20 -2026.1000 8.1549   -347.5000 1.2160  
2 21 498.9000 -1.4870   -359.6000 1.2380  
2 22 -44.9580     55.8810    
2 23 -204.5100     255.4100    
2 24 616.6200 -2.1164   -663.4500 2.3281  
2 25 -56.6900 9.8050   215.5000 -1.5190  
2 26 417.6000 0.0873   452.2000 -1.9970  
2 28 46.0600 1.5450   70.8800 -1.0900  
2 30 470.4000     -146.1000    
2 33 -19.8200 0.5941   160.4000 -0.5148  
2 34 642.2700 -3.8641 5.5000e-03 -197.0600 1.8723 -2.7000e-03
2 35 -174.6000 1.9600   154.0000 -1.3030  
2 36 179.7000     -113.8000    
2 37 967.9000 -0.0386   -300.6000 -0.0958  
2 38 141.1000 -0.3025   -139.5000 0.9076  
2 39 388.4000     -152.2000    
2 41 -339.8000 1.2970   698.5000 -2.1590  
2 42 2.4060 -0.1882   60.2000 0.1565  
2 43 -322.1000 -0.2037 4.5170e-03 1182.6000 -5.0000 3.7455e-03
2 45 389.2800     -174.4100    
2 46 491.2300 -1.8285   -734.8700 3.3463  
2 47 673.2271 1.9523   92.7000 -0.8135  
2 48 249.1800     -81.7900    
2 52 -86.2310     -39.3730    
2 53 9.3900     57.8600    
2 55 -456.0800 2.4334   298.5500 -1.4153  
2 56 775.5600     -65.6600    
2 84 312.3200 -1.7569 4.5472e-04 -226.6300 2.1755 2.0528e-03
2 85 598.8800 0.2260 -3.1693e-04 -573.1400 -0.1307 1.0003e-02
2 87 2825.8000 -2.6835 -5.1896e-03 -143.7300 0.3910 -2.4641e-03
2 90 1647.7001 -1.6714 -9.9510e-03 -162.4500 -0.0087 -2.3281e-03
2 91 -78.1770 0.3891 -8.2068e-03 116.4300 -0.5088 4.8832e-03
3 4 139.2000 -0.6500   -45.3300 0.4223  
3 5 3972.0000 -13.1600 1.2080e-02 3049.0000 -12.7700 1.4350e-02
3 6 1604.3000 -2.0299   13.7330 -0.1177  
3 7 792.0000 -1.7260   332.3000 1.1580  
3 8 1356.0000 -2.1180   2340.0000 -5.0430  
3 9 146.2000 -1.2370 4.2370e-03 -57.5300 1.2120 -3.7150e-03
3 10 -365.5000 1.8740   1011.0000 -2.1670  
3 11 -274.5400 0.9149   622.7300 -1.7605  
3 12 170.5000 -0.0239   108.3000 -0.2620  
3 13 -87.0800 -0.1859   179.0000 0.0561  
3 14 2036.0000 -8.7290 8.1380e-03 -121.0000 -1.9010 6.9990e-03
3 15 139.6700 0.0377   105.6300 -0.6067  
3 16 -71.4000 0.7078   16.2900 -0.6022  
3 17 1044.7001 -1.7112   154.3900 1.2458  
3 18 -1553.9000 0.1615 8.2000e-03 1810.8000 -5.7594 2.3000e-03
3 19 -17.4400 0.9437   111.8000 -0.5959  
3 20 69.5610 1.8881   613.3200 -1.5950  
3 21 73.0460 -0.2132   -58.9720 0.1046  
3 22 133.6600 -0.4614   -142.2000 0.3966  
3 23 66.2140 -0.6363   -78.1160 0.6998  
3 24 269.0000 -1.7760 2.6450e-03 -305.5000 2.1200 -3.2390e-03
3 25 595.2000 3.3090 -2.8440e-02 1885.0000 -10.9800 1.6610e-02
3 26 134.1000 -0.8156 1.4500e-03 -330.0000 3.0660 -5.3760e-03
3 27 746.9000     36.4500    
3 28 3736.0000 -25.0000 4.5930e-02 574.6000 -3.7020 3.6820e-03
3 29 59.2300     -41.7700    
3 30 331.6000 0.3778   0.4086 -0.4601  
3 31 -148.1400 2.2658 -3.5300e-03 -93.1900 1.5036 -1.4100e-03
3 32 -82.2800 0.5677   298.9000 -0.8374  
3 33 -248.2000 1.2140   187.5000 -0.9020  
3 35 347.6000 -1.4300   -345.6000 1.5450  
3 37 602.1000 -7.7980 1.9660e-02 1887.0000 -8.7070 7.8130e-03
3 38 808.0000 -5.3310 6.0770e-03 -1367.0000 7.8830 -7.7540e-03
3 39 -81.6900 1.1229 -1.0500e-03 58.7600 -0.6263 6.6800e-04
3 40 123.2600 -0.6133   419.0400 -0.1703  
3 41 -126.2000 0.3860   670.8000 -1.8070  
3 42 134.6000 -1.2310 1.4880e-03 -2.6190 1.0940 -1.5570e-03
3 43 -26.8520 -0.4421   47.2300 0.6404  
3 44 -1172.0000 10.1060 -1.4280e-02 -1141.6000 8.6562 -1.5439e-02
3 45 380.0200 -0.2333   -201.5200 -0.0688  
3 46 313.7900 -1.1552   -258.1200 1.4084  
3 47 1083.6300 0.9144 -2.1410e-03 160.1300 -1.3578 1.3310e-03
3 48 92.5000 1.4186 1.8000e-05 -14.8900 -0.8126 2.0000e-06
3 52 1412.0000 -3.9917   -660.2500 1.4602  
3 53 392.5600     -260.2200    
3 55 849.0800 -6.5044 1.2190e-02 -358.0600 3.6831 -7.8200e-03
3 56 -522.3200 3.8856 -4.2120e-03 562.7200 -2.4316 2.4200e-03
3 84 841.1200 -0.0266 5.8321e-03 110.3900 -1.1544 3.2571e-04
3 85 119.5000 -1.1438 3.2359e-03 610.1000 -1.9167 2.6120e-02
3 87 -193.8500 0.0874 1.0329e-02 354.9400 -2.3649 2.3368e-03
4 5 3989.0000 -14.0900 1.5300e-02 2673.0000 -5.7650 -3.3200e-04
4 6 436.2100 1.9094   145.5400 -0.4880  
4 7 1050.2001 -1.9939   24.1440 1.6504  
4 8 1375.0000 -1.7020   1825.0000 -3.7430  
4 9 1001.0000 -1.8710 2.3900e-04 -146.6000 0.2419 1.1330e-04
4 10 683.6000 -1.0200 8.6900e-04 1963.0000 2.6560 -1.3550e-02
4 11 -242.5000 2.7200 -3.4490e-03 1624.0000 -9.4090 1.3380e-02
4 12 78.9400     732.0000    
4 13 -595.1000 2.9780   375.0000 -1.5700  
4 14 2977.0000 -19.1600 3.3330e-02 -45.4400 5.1410 -1.4200e-02
4 15 1250.0000     -316.2200    
4 16 -2631.0000 13.5600 -7.0360e-03 978.3000 -6.4810 7.0880e-03
4 17 4000.0000 -16.6800 2.1120e-02 3969.0000 8.4970 -5.9450e-03
4 18 135.3000 -2.3690 3.9000e-03 1698.1000 -9.8887 1.5300e-02
4 19 208.1000 1.3330   170.1000 -0.8218  
4 20 1352.5000     29.7470    
4 21 -46.9940 0.3044   113.0700 -0.5957  
4 22 213.8500 0.2000   -75.0100 -0.4268  
4 23 192.5200 -0.2536   -38.9390 -0.1938  
4 24 -106.2000 0.6081   107.8000 -0.6785  
4 25 -113.6000 19.7200   -69.2300 -0.7359  
4 26 1358.0000 -9.9680 2.0930e-02 1014.0000 -4.7020 4.3810e-03
4 27 -2345.0000 12.2900   1567.0000 -2.6780  
4 28 2586.0000 -9.5000 8.8190e-03 -1494.0000 7.6790 -1.2250e-02
4 30 157.9000 1.4080   181.2000 -1.0810  
4 31 1856.4500 5.9959 -1.8620e-02 1041.3300 -5.2068 7.1700e-03
4 32 69.0000 0.4317   448.8000 -0.9919  
4 33 277.0000 -0.5955   -156.7000 0.1221  
4 35 88.9300 0.2236   178.6000 -0.7113  
4 37 234.2000 -0.2311   -115.9000 -0.0292  
4 38 -172.2000 0.2257   -13.1500 0.0018  
4 39 444.2900 0.1947   64.2800 -0.5839  
4 40 29.5700     153.3200    
4 41 2303.0000 -6.3460   -736.8000 3.3320  
4 42 -107.1000 0.2564   191.5000 -0.5561  
4 43 -26.4860 -0.2952   199.4800 0.0337  
4 44 -514.7900 4.9372   291.6500 -1.2039  
4 45 297.7300 -0.2420   -248.3000 0.2547  
4 46 72.2600 -0.1919   763.5700 -1.3961  
4 47 1696.9600 -0.7064   340.9100 -1.0080  
4 48 76.7300 0.9394 -4.5000e-04 246.0800 -0.8198 -1.3700e-04
4 52 1000.8000 -2.5194   -139.7800 0.1146  
4 53 164.0500     102.0400    
4 55 558.0800 0.5650 -3.3100e-03 562.3400 -3.4373 6.3300e-03
4 56 -307.4200 4.1819 -7.7230e-03 1661.2600 -8.6970 1.4240e-02
4 84 1092.5000 0.0753 -3.9264e-03 -89.0450 0.0919 -2.1175e-04
4 85 2894.6001 -0.0708 -2.8592e-03 -126.5500 0.0131 1.1824e-03
4 87 2324.1001 -0.8425 -7.8609e-03 -612.5000 0.9602 4.2032e-04
5 6 346.3100 -2.4583 2.9287e-03 -1218.2001 9.7928 -1.6158e-02
5 7 -801.9000 3.8240 -7.5140e-03 1460.0000 -8.6730 1.6410e-02
5 8 83.9100 -1.2620   465.4000 -1.8410  
5 9 -250.0000 2.8570 -6.0220e-03 653.3000 -1.4120 9.5400e-04
5 10 -281.4000 2.3790 -6.6680e-03 1590.0000 -24.5700 6.2120e-02
5 11 973.8000 -5.6330 7.6900e-03 310.4000 1.5380 -4.8850e-03
5 12 235.9000 -0.5874   839.6000 -1.2150  
5 13 816.7000 -5.0920 6.0650e-03 650.9000 -0.7132 8.1500e-04
5 14 -923.7000 2.4680   -75.6300 -0.1511  
5 15 -355.1000 0.5800   -660.2000 1.7430  
5 16 104.6000 -5.0140 8.8540e-03 1876.0000 11.5000 9.0000e-02
5 17 -1114.0000 5.9160 -7.1260e-03 1325.0000 -6.2630 7.5840e-03
5 18 -3061.2000 9.5413 1.8420e-01 -643.0900 2.9346 -5.5000e-03
5 19 123.5000 0.8503 -2.4780e-03 -46.0000 4.4150 -8.7800e-03
5 20 -1295.0000 4.3634   1525.8000 -4.9155  
5 21 238.1000 -0.7077   2177.0000 -4.3630  
5 22 -126.0000 0.1322   2389.0000 -4.5090  
5 23 1314.8000     963.3700    
5 24 925.6000 -2.0270   3139.0000 -5.9640  
5 25 1862.0000 32.0700 -9.3970e-03 3664.0000 34.1300 2.9870e-03
5 26 741.8000 -2.0980   1091.0000 -1.2740  
5 27 2100.0000     316.6000    
5 30 738.4000 -1.7710   616.5000 -0.1457  
5 31 499.8000 -2.4100   -468.8000 2.4210  
5 32 838.8000     774.7000    
5 33 699.7000 -1.7670   1439.0000 -1.6730  
5 34 -148.9000 1.0340   1255.0000 -2.5380  
5 35 190.4000 -1.2000   -452.3000 1.9560  
5 36 1117.0000 -2.1960   1072.0000 -1.2480  
5 37 439.4000     959.3000    
5 38 848.6000     1253.0000    
5 39 1036.0000 -2.9950   -366.4000 1.1290  
5 41 403.8000 -0.9346   703.4000 -1.3830  
5 42 3121.0000 -13.6900 1.4460e-02 2601.0000 -1.2500 -6.3090e-03
5 43 401.8900 -0.4363 -2.0040e-03 -238.3600 5.0000 -8.1865e-03
5 45 -32.6430 -0.0104   2985.8000 -6.2270  
5 46 1201.3000 -4.6803   -516.9900 2.1888  
5 47 186.2400 -3.1349 7.7370e-03 1460.8199 -5.9620 4.6910e-03
5 48 1627.8099 -5.8598 5.4970e-03 -808.4000 3.8321 -5.8770e-03
5 52 -3745.0000 4.5137 6.3600e-02 7712.2002 -7.6896 -3.5000e-02
5 53 495.2800 -2.6496 1.5900e-03 700.0500 0.2237 -2.4400e-03
5 56 34.9400 1.0075 -2.5470e-03 942.2200 -2.3183 1.1880e-03
5 84 391.7600 -0.4597 -2.5387e-03 938.7400 -0.1560 1.2388e-02
5 85 99.2150 -0.9145 1.6099e-03 799.6200 -1.8660 1.9558e-03
6 7 -328.5000 1.0823 -2.2000e-03 -524.3000 4.6065 -4.0000e-03
6 8 -867.0000 -1.2580 2.9980e-02 265.5000 -2.9050 2.2830e-03
6 9 86.4390 -0.4650   394.7800 -0.3605  
6 10 -392.5000 2.2560   -158.4000 -0.6469  
6 11 299.2300 -1.2702   294.7600 0.3745  
6 12 220.7000 -0.6402   444.7000 -0.0682  
6 13 -87.4800 -0.5522   475.2000 0.1198  
6 14 -495.2500 1.0807   -467.9500 0.6574  
6 15 -1508.5000 4.4917   -278.0900 -0.3989  
6 16 -1039.0000 5.6030 -6.5510e-03 39.3300 -3.3540 6.7140e-03
6 17 -2012.0000 13.4600 -2.0040e-02 251.2000 -1.2740 2.2140e-03
6 18 -341.3400 -5.8042 1.4100e-02 -230.3800 -0.3825 2.3000e-03
6 19 97.9730 -0.2867   615.0100 -0.9444  
6 20 -733.0700 2.3351   1075.5000 -3.4339  
6 21 -16.5210 -0.2814   1831.2001 -2.9694  
6 22 -85.9260 -0.2637   1904.4000 -2.7981  
6 23 -139.5800     893.3800    
6 24 -40.1300 -0.0671   2150.0000 -2.8130  
6 25 3000.0000 -11.8100   2955.0000 -6.3830  
6 26 374.2000 -2.2120 2.6880e-03 1079.0000 -1.7660 1.2380e-03
6 28 -332.4000 4.4190 -7.7970e-03 2645.0000 -9.1720 1.1770e-02
6 29 75.7100 -0.3753   1334.0000 -1.8630  
6 30 -369.8000 2.2030   662.0000 -1.9030  
6 31 33.1900 -0.2074   -3.4280 0.4830  
6 32 180.5000 0.3161   1965.0000 -3.8580  
6 33 28.9500 -0.3303   648.8000 0.8050  
6 35 -185.9000 0.0391   145.0000 -0.6343  
6 36 164.0000     135.9000    
6 37 -43.8800     2421.0000    
6 38 -99.5800     1235.0000    
6 39 101.2000 -1.0780   -269.7000 1.7320  
6 41 308.7000 -1.1750   678.1000 -1.3350  
6 42 68.9720 -0.4200   2540.7000 -3.5236  
6 43 -308.7000 1.7454 -3.3500e-03 952.2400 -3.3287 5.3598e-03
6 45 -242.6000 0.2956 -9.0055e-05 4519.3003 -19.4560 2.5981e-02
6 47 -119.0800 0.9938   -52.6900 -0.7465  
6 48 210.9100 -2.4953 4.8000e-03 -132.9300 0.6584 -2.0800e-03
6 52 673.7200 -2.3567   2676.7000 -5.4899  
6 53 137.9500 -1.4112 1.7200e-03 524.5200 0.4314 -1.6600e-03
6 56 166.4200 0.9940 -3.3460e-03 1683.4800 -8.0031 1.1590e-02
6 84 -393.2300 0.2773 5.4360e-03 3194.5000 0.4636 -1.0288e-02
6 85 5.5091 -0.1592 8.2134e-04 727.3600 -0.9176 -9.0493e-04
6 90 -41.3250 -3.2769 -2.0706e-03 4499.2002 2.2858 -1.6310e-04
7 8 -2686.0000 19.4400 -2.7020e-02 148.4000 -2.7570 2.3290e-03
7 9 190.5000 -3.6690 8.8380e-03 770.6000 -0.5873 -3.2520e-03
7 10 -1545.0000 6.5120   512.6000 -2.1450  
7 11 -675.5000 3.6090   322.3000 -1.3050  
7 12 140.7100     53.2800    
7 13 -197.5000 0.1766   140.7000 0.0568  
7 14 798.5000 -5.8690 1.0320e-02 -980.6000 3.6710 -5.9080e-03
7 15 1524.0000 -2.5310   -851.0000 1.0340  
7 16 274.5000 -0.5905 2.2050e-03 -446.0000 -0.7738 2.6340e-03
7 17 158.4000 0.5246   -131.0000 -0.7957  
7 18 -3178.5000 9.8213 -3.4000e-03 -393.1800 0.5546 -2.9000e-03
7 19 -634.1000 3.5900   509.6000 -1.9160  
7 20 -1795.2001 12.7080 -1.5455e-02 624.9700 -4.6878 5.2371e-03
7 21 86.6900 1.5920   313.3000 -0.5041  
7 22 134.1000 0.9495   748.2000 -1.3190  
7 24 1008.0000 -1.7950   1282.0000 -2.8150  
7 25 -1895.0000 9.3030   591.6000 -3.0800  
7 26 -595.7000 2.6340   882.6000 -2.6060  
7 30 -123.8000 3.8470   501.4000 -1.9390  
7 31 372.5000 -0.9091   -368.8000 0.7775  
7 33 822.2000     -17.9900    
7 35 117.0000 -0.6110   -370.8000 0.1043  
7 36 419.8000 2.4360   276.9000 -0.9948  
7 39 -494.2000 2.8260   -121.8000 -0.6029  
7 41 676.0000 -0.9909   808.4000 -2.9290  
7 42 274.3700 -0.5861 -3.0011e-04 1632.9000 -2.8719 3.4550e-03
7 43 54.9620 -2.5850 8.2177e-03 843.0900 -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 -10.0000 1.1386e-02
9 41 64.2100     -148.3000    
9 42 168.2000 -0.8197   464.5000 0.1542  
9 43 -62.8570 0.2898   80.0380 -0.1012  
9 45 -497.9800 0.7971 2.9817e-04 945.1400 -3.8168 4.5351e-03
9 47 502.1000 0.3401   141.0100 -0.9829  
9 48 37.3700     -116.4000    
9 52 -153.7000 0.2420   2311.5000 -6.6054  
9 84 -114.2700 0.5575 6.8995e-04 1749.2001 0.5498 2.6881e-03
9 85 135.7800 -0.7131 1.4226e-03 -270.7500 0.5709 -1.1312e-04
9 90 -766.0000 2.3523 -1.2229e-02 262.3300 -1.9056 4.8927e-03
10 11 -208.4000     389.7000    
10 12 -160.7000     226.6000    
10 13 209.0000 -0.6241   235.7000 0.1314  
10 20 435.6400     -188.0000    
10 21 985.7000 -2.9860   -888.3000 3.4260  
10 22 -41.5370     354.7100    
10 29 -373.7000     -397.5000    
10 30 -742.7000     -214.8000    
10 32 114.3000     293.5000    
10 34 236.6000     -93.0660    
10 37 -43.5600     945.6000    
10 39 2371.0000     -225.3000    
10 42 716.7000 -1.5160   1161.0000 -0.5724  
11 12 342.4000     -251.7000    
11 13 195.3000 -9.7500 4.0510e-02 824.2000 -6.0090 8.2710e-03
11 15 3168.0000 -24.0700 4.3030e-02 3329.0000 -13.7800 1.1930e-02
11 16 152.8000 -1.0990   160.8000 0.8719  
11 17 -1355.0000 7.6830 -1.0120e-02 3499.0000 -22.9600 3.5430e-02
11 18 87.6000 1.4109   45.3090 -1.4281  
11 19 -193.2300 0.4301   139.5500 -0.4366  
11 20 62.0310 1.0567   59.5940 -0.7120  
11 21 -49.3390     48.8520    
11 22 168.1700 -1.0536   -461.3500 1.8569  
11 24 -5.7100 -0.2724   223.4000 0.1237  
11 25 3351.0000 -14.5400   -788.6000 1.6930  
11 26 9.2220 -0.3292   -50.3600 0.0245  
11 28 861.1000 -1.6930   280.0000 -0.9491  
11 30 80.6900     -136.3000    
11 31 -72.0700     69.2500    
11 32 82.9600     11.6200    
11 33 -386.3000 1.8920   248.3000 -1.1980  
11 35 296.8000 -1.2640   -337.1000 0.8843  
11 36 -92.1200 0.9031   503.5000 -1.7920  
11 37 -201.4000 0.5487   -320.0000 1.0520  
11 39 96.7700 0.4827   16.6900 -0.5966  
11 41 -338.8000 1.8370   3.9240 -1.1740  
11 42 374.1000 -1.9760 1.6820e-03 460.8000 -0.0621 4.1000e-05
11 43 -28.2310     36.9480    
11 44 745.4000     -447.0400    
11 45 -579.1100 0.9455   966.3500 -2.1861  
11 47 758.1300 -0.2593   32.7100 -0.8641  
11 48 611.4700 -2.4783   -1031.7800 3.9906  
12 18 -9.2978     -123.7300    
12 19 92.2100     -33.6400    
12 24 -142.2000 0.5720   465.8000 -0.7730  
12 25 1894.0000     18.7900    
12 29 161.8000     13.9700    
12 37 745.4000 -0.6220   -479.1000 0.8031  
12 39 580.3000     -285.5000    
12 42 227.6000 -0.7762   509.0000 -0.2248  
12 44 489.1500     -441.0100    
12 45 260.6400 -1.2868   -597.0900 2.5295  
13 18 -199.9400 -6.9867 1.9300e-02 -430.4900 -0.7280 4.0000e-03
13 19 1987.0000 -8.0220 1.0650e-02 -588.8000 1.4810 -2.6360e-03
13 20 521.4800     -310.8200    
13 21 -208.6000 -0.2571 2.4180e-03 872.0000 -2.9390 1.2690e-03
13 22 492.9000 -6.4750 1.8060e-02 215.3000 -2.4820 2.7450e-03
13 23 -607.3500 2.3467   97.1280 -0.6439  
13 24 -425.4000 0.9514   641.2000 -1.4860  
13 25 974.0000 -1.3680 -1.9830e-02 381.1000 -5.6820 1.6750e-02
13 26 -305.1000 0.7063   319.6000 -1.3680  
13 28 35.0200 1.7020   198.5000 -1.4340  
13 29 102.6000     -210.1000    
13 30 513.7000     -299.6000    
13 32 -104.8000     464.0000    
13 34 -137.8700     169.2700    
13 37 -422.7000 2.2300   -326.4000 0.2400  
13 38 155.7000 -1.5780   -528.8000 2.8220  
13 42 397.0000 -1.3790   -214.1000 1.1340  
13 43 -124.3300 -0.2940   561.1400 -0.7058  
13 44 -454.9200     310.7500    
13 45 -515.9300 0.3835   1368.0000 -2.6254  
13 48 1321.5200     -361.2500    
14 15 1517.0000 -12.7200 2.5570e-02 -1074.0000 9.0000 -1.7950e-02
14 16 -472.4000 -0.2051 1.0580e-02 836.6000 -5.2080 4.8010e-03
14 19 -412.3800 -0.4909 6.2553e-03 2412.2000 -10.4950 9.7411e-03
14 24 -65.7600 -0.3148   333.9000 -0.1415  
14 25 2553.0000 -11.9000   3873.0000 -9.3150  
14 29 -205.1000     244.4000    
14 39 162.1400     -112.7600    
14 42 124.3000 -1.1470   621.9000 0.2580  
14 43 -143.0700     182.5800    
14 47 413.1100     -293.9300    
15 16 402.6000 -1.6140   -639.9000 2.5610  
15 19 242.2000     -131.9000    
15 24 -3.2800     43.8300    
15 25 3888.0000 -16.2600   -868.8000 2.9480  
15 38 -330.2000     904.1000    
15 39 -88.4900     -230.5500    
15 42 -131.9000 -0.0074   1248.0000 -2.7900  
15 43 -186.9800     295.0700    
15 47 444.6700 0.8351   -196.2300 -0.0511  
16 22 -473.0000 0.8883   406.8000 -1.5240  
16 24 215.9000 -1.3990   -825.9000 3.1500  
16 25 1622.0000 -4.8120 -1.8560e-02 -94.8700 -9.6120 3.7220e-02
16 38 -7.5320 -0.8077   35.1600 0.0972  
16 39 965.0000     -311.9000    
16 45 -420.2400 0.2632   -1035.8000 3.0780  
16 47 -729.5000 6.2811   -66.6100 -0.6960  
16 48 2111.2400     -235.6100    
17 18 74.2850 14.6130 -2.8300e-02 -558.3900 1.2436 -7.0000e-04
17 19 393.9000 -4.7030 9.0030e-03 2987.0000 -9.3360 7.1470e-03
17 21 582.1000 -2.3300 3.7700e-04 -338.0000 3.3720 -3.6760e-03
17 24 3986.0000 -16.1500 1.6350e-02 2626.0000 -10.5900 1.4660e-02
17 25 3709.2000     1583.8000    
17 27 3770.0000 1.6860   1.6550 -1.1640  
17 31 1268.0000 -3.0420   -818.8000 3.2290  
17 39 -391.9000     650.7000    
17 42 1371.0000 -3.3230   1091.0000 -0.2657  
17 47 1271.4199 -6.4373 6.4510e-03 -2476.1799 10.9894 -9.6170e-03
18 19 746.1200 -2.1937   -2307.8000 5.8186  
18 20 -451.4900 -0.4031   -2617.7000 4.6140  
18 21 -67.1060 -0.4933   -1592.8000 2.8397  
18 22 -978.2500 2.1884   946.7900 -4.9886  
18 24 229.6600 -1.5005   -2111.0000 6.3625  
18 33 -713.6500 1.9191   -763.1900 0.6030  
18 38 197.9500 -0.3316 -4.0000e-04 -1052.5000 1.6854 2.7000e-03
18 42 130.6100 -1.0823   -492.3800 1.6501  
18 43 -250.2500 0.3811   -1269.7001 2.6335  
18 45 -516.3100 1.6943   -1646.8000 2.7237  
18 47 489.9300 -0.5591 -1.0200e-03 -2250.6399 5.4638 -1.5000e-04
18 52 -674.0000 1.8854   4998.6001 1.1962  
19 21 176.5000 -1.2370   -368.7000 1.9920  
19 22 -78.9600     14.7600    
19 24 65.8200 -0.6265   357.6000 0.7676  
19 25 1283.0000 3.3610 -2.9780e-02 2331.0000 -9.2380 1.1580e-02
19 26 117.5300 -0.4469   -128.2100 0.5035  
19 28 468.8000     434.8000    
19 29 -18.8000 -0.3652   41.5400 0.6460  
19 31 506.6000 -1.2630   11.7200 0.7004  
19 33 -211.2000     362.6000    
19 34 11.6500 -1.2290   -1428.0000 7.6980  
19 36 267.1000     -144.7000    
19 37 61.9600 -0.4161   -19.1000 1.1950  
19 39 57.0800 -0.7417   -160.4800 1.0644  
19 41 -75.6700     26.8000    
19 42 256.2000 -1.5260 1.1180e-03 1336.0000 -3.3950 4.5860e-03
19 43 -28.6530 -0.4815   56.7540 0.8978  
19 45 237.4200 -1.2928   -642.4400 2.8574  
20 21 27.6180     702.4000    
20 22 94.6060     425.9700    
20 24 701.9500 -1.7576   213.3400 2.1861  
20 25 -1398.7001     1000.0000    
20 32 146.0600     780.7100    
20 33 -18.3280     753.2100    
20 37 -447.9500 1.5141   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

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. Subgroupname Maingroup 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

List of Main Groups

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

No. Maingroupname 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
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 [178]C3H2N2+ [184]C3H3N2+
85 BTI [179]BTI-
87 PYRROL [189]C4H8N+
89 BF4 [195]BF4-
90 PYRIDIN [196]C5H5N+
91 OTF [197]OTF-

Interaction Parameters Matrix

files/unifac/Matrices/UNIFACDO Published Parameters.png