Table 2. List of Performance Index (PI), Selectivity (S∞), and Capacity (C∞) of DESs at Infinite Dilution Screened via COSMO-RS.
| selectivity |
capacity |
performance
index |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| DES | pyridine | indoline | DBT | average | pyridine | indoline | DBT | average | pyridine | indoline | DBT | average |
| TMACl/G (1:2) | 8555.2 | 4708.4 | 459.9 | 4574.5 | 1.38 | 0.76 | 0.07 | 0.74 | 11 769.9 | 3565.0 | 34.0 | 5123.0 |
| TMACl/EG (1:2) | 14 872.1 | 7005.3 | 749.0 | 7542.1 | 1.35 | 0.64 | 0.07 | 0.69 | 20 121.4 | 4464.4 | 51.0 | 8212.3 |
| TMACl/PAA (1:2) | 3421.2 | 1794.7 | 477.8 | 1897.9 | 4.88 | 2.56 | 0.68 | 2.71 | 16 690.1 | 4593.1 | 325.6 | 7202.9 |
| TBACl/MA (1:2) | 5557.0 | 992.9 | 163.9 | 2237.9 | 10.69 | 1.91 | 0.32 | 4.31 | 59 425.0 | 1897.0 | 51.7 | 20 457.9 |
| TBACl/G (1:2) | 432.7 | 355.4 | 48.1 | 278.7 | 2.27 | 1.86 | 0.25 | 1.46 | 981.7 | 662.3 | 12.1 | 552.1 |
| TBACl/TEG (1:2) | 148.8 | 113.1 | 22.4 | 94.8 | 4.52 | 3.43 | 0.68 | 2.88 | 671.7 | 388.4 | 15.3 | 358.5 |
| TBACl/EG (1:2) | 335.3 | 265.5 | 41.4 | 214.0 | 2.37 | 1.88 | 0.29 | 1.51 | 795.6 | 498.7 | 12.1 | 435.5 |
| TBACl/PAA (1:2) | 144.0 | 127.4 | 43.3 | 104.9 | 5.73 | 5.07 | 1.72 | 4.17 | 824.9 | 645.7 | 74.5 | 515.0 |
| TBACl/CapA (1:2) | 22.0 | 29.7 | 7.8 | 19.8 | 4.18 | 5.64 | 1.48 | 3.77 | 92.0 | 167.6 | 11.6 | 90.4 |
| TBACl/AceA (1:2) | 120.4 | 147.9 | 39.1 | 102.4 | 4.13 | 5.07 | 1.34 | 3.51 | 496.9 | 750.1 | 52.3 | 433.1 |
| TBPBr/EG (1:2) | 508.0 | 318.0 | 51.9 | 292.6 | 3.15 | 1.97 | 0.32 | 1.81 | 1600.3 | 627.0 | 16.7 | 748.0 |
| TBABr/EG (1:2) | 622.3 | 378.3 | 59.6 | 353.4 | 3.01 | 1.83 | 0.29 | 1.71 | 1875.2 | 693.0 | 17.2 | 861.8 |
| MTPPB/G (1:2) | 3429.0 | 1624.2 | 304.1 | 1785.8 | 3.31 | 1.57 | 0.294 | 1.73 | 11 355.2 | 2547.6 | 89.3 | 4664.0 |
| MTPPBr/G (1:3) | 4994.9 | 1890.3 | 293.4 | 2392.9 | 4.13 | 1.56 | 0.243 | 1.98 | 20 645.1 | 2956.7 | 89.3 | 7897.0 |
| MTPPBr/G (1:4) | 6422.8 | 2105.5 | 287.8 | 2938.7 | 4.99 | 1.64 | 0.223 | 2.28 | 32 033.9 | 3442.4 | 71.2 | 11 849.2 |
| MTPPBr/EG (1:2) | 4016.4 | 1689.8 | 363.6 | 2023.3 | 3.61 | 1.52 | 0.327 | 1.82 | 14 499.0 | 2566.3 | 118.8 | 5728.1 |
| MTPPBr/EG (1:3) | 6049.3 | 1904.6 | 343.8 | 2765.9 | 4.71 | 1.48 | 0.268 | 2.16 | 28 514.7 | 2826.5 | 92.1 | 10 477.8 |
| MTPPB/EG (1:4) | 7997.7 | 2076.6 | 331.0 | 3468.4 | 5.91 | 1.53 | 0.244 | 2.56 | 47 225.4 | 3183.7 | 80.9 | 16 830.0 |
| MTPPB/EG (1:5) | 9789.9 | 2219.4 | 322.3 | 4110.5 | 7.15 | 1.62 | 0.235 | 3.00 | 69 980.7 | 3596.7 | 75.9 | 24 551.1 |
| MTPPB/TEG (1:3) | 616.4 | 281.5 | 63.5 | 320.4 | 8.40 | 3.84 | 0.865 | 4.37 | 5175.9 | 1079.5 | 55.0 | 2103.5 |
| MTPPB/TEG (1:4) | 631.6 | 256.4 | 54.7 | 314.3 | 11.18 | 4.54 | 0.969 | 5.56 | 7061.7 | 1164.2 | 53.0 | 2759.7 |
| MTPPBr/TEG (1:5) | 645.8 | 242.2 | 49.7 | 312.6 | 14.07 | 5.28 | 1.082 | 6.81 | 9084.7 | 1277.3 | 53.8 | 3471.9 |
| ETPPBr/EG (1:2) | 2734.0 | 1250.5 | 282.3 | 1422.3 | 3.79 | 1.73 | 0.391 | 1.97 | 10 360.9 | 2167.4 | 110.4 | 4212.9 |
| ChCl/U (1:2) | 376 375.4 | 150 369.0 | 17 386.7 | 181 377.0 | 0.80 | 0.32 | 0.04 | 0.38 | 299 077.6 | 47 737.3 | 638.2 | 115 817.7 |
| ChCl/EG (1:2) | 39 408.8 | 12 863.6 | 1226.5 | 17 833.0 | 1.34 | 0.44 | 0.04 | 0.61 | 52 745.0 | 5619.8 | 51.1 | 19 472.0 |
| ChCl/G (1:2) | 17 097.9 | 7442.6 | 622.2 | 8387.6 | 1.26 | 0.55 | 0.05 | 0.62 | 21 491.0 | 4072.1 | 28.5 | 8530.5 |
| ChCl/TFA (1:2) | 148 529.8 | 45 056.8 | 7702.7 | 67 096.4 | 1.39 | 0.42 | 0.07 | 0.63 | 206 844.0 | 19 034.2 | 556.3 | 75 478.2 |
| ChCl/PPA (1:1) | 4183.7 | 2644.2 | 503.8 | 2443.9 | 2.13 | 1.34 | 0.26 | 1.24 | 8890.7 | 3551.5 | 128.9 | 4190.4 |
| ChCl/LA (1:2) | 4151.4 | 2472.5 | 498.3 | 2374.1 | 3.72 | 2.22 | 0.45 | 2.17 | 15 439.4 | 5477.0 | 222.4 | 7046.3 |
| ChCl/X (1:1) | 88 103.4 | 35 874.5 | 1472.3 | 41 816.7 | 1.00 | 0.41 | 0.02 | 0.47 | 87 814.3 | 14 559.7 | 24.5 | 34 132.8 |
| ChCl/DS (1:1) | 12 675.9 | 5639.8 | 409.5 | 6241.7 | 1.17 | 0.52 | 0.04 | 0.57 | 14 792.4 | 2928.2 | 15.4 | 5912.0 |
| ChCl/DIS (1:2) | 35 841.0 | 13 036.8 | 1114.5 | 16 664.1 | 1.87 | 0.68 | 0.06 | 0.87 | 67 124.9 | 8881.1 | 64.9 | 25 357.0 |
| ChCl/MA (1:1) | 349 484.7 | 91 756.5 | 10 306.0 | 150 515.8 | 1.16 | 0.31 | 0.03 | 0.50 | 406 926.4 | 28 050.0 | 353.9 | 145 110.1 |
| ChCl/MA (1:2) | 2 100 543.5 | 184 356.9 | 15 256.7 | 766 719.1 | 5.14 | 0.45 | 0.04 | 1.88 | 10 792 658.5 | 83 135.0 | 569.4 | 3 625 454.3 |
| EChCl/U (1:2) | 252 140.4 | 110 967.4 | 10 487.6 | 124 531.8 | 0.93 | 0.41 | 0.04 | 0.46 | 234 405.2 | 45 401.8 | 405.5 | 93 404.2 |
| AChCl/U (1:2) | 387 282.6 | 169 766.6 | 16 131.3 | 191 060.1 | 0.91 | 0.40 | 0.04 | 0.45 | 351 611.1 | 67 563.3 | 610.0 | 139 928.2 |
| ClChCl/U (1:2) | 1 703 381.6 | 567 730.7 | 53 089.4 | 774 733.9 | 0.64 | 0.21 | 0.02 | 0.29 | 1 091 106.0 | 121 207.0 | 1059.9 | 404 457.6 |
| bhdMEAmCl/U (1:2) | 522 993.5 | 188 426.0 | 16 827.3 | 242 748.9 | 0.92 | 0.33 | 0.03 | 0.43 | 479 010.2 | 62 177.6 | 495.9 | 180 561.2 |
| dEEAmCl/G (1:2) | 9164.7 | 4211.9 | 393.1 | 4589.9 | 1.45 | 0.66 | 0.06 | 0.72 | 13 241.6 | 2796.8 | 24.4 | 5354.3 |
| dEEAmCl/G (1:3) | 12 137.4 | 4659.4 | 399.1 | 5732.0 | 1.93 | 0.74 | 0.06 | 0.91 | 23 382.2 | 3445.9 | 25.3 | 8951.1 |
| dEEAmCl/G (1:4) | 15 549.8 | 4737.7 | 387.6 | 6891.7 | 2.82 | 0.86 | 0.07 | 1.25 | 43 799.4 | 4065.8 | 27.2 | 15 964.1 |
| dEEAmCl/EG (1:2) | 14 668.6 | 5614.9 | 568.6 | 6950.7 | 1.44 | 0.55 | 0.06 | 0.68 | 21 142.0 | 3097.8 | 31.8 | 8090.5 |
| dEEAmCl/EG (1:3) | 21 973.0 | 6012.3 | 560.7 | 9515.3 | 2.21 | 0.60 | 0.06 | 0.96 | 48 475.4 | 3629.3 | 31.6 | 17 378.7 |
| dEEAmCl/EG (1:4) | 26 181.2 | 5873.6 | 524.2 | 10 859.7 | 3.14 | 0.70 | 0.06 | 1.30 | 82 071.5 | 4130.7 | 32.9 | 28 745.0 |