Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. A multicomponent QSPR approach to describe and predict gas-ionic liquid distribution of organic solutes using machine learning. J. Mol. Liq. 2025, 436, 128184.
Compound
| ID: | N5689 | |
|---|---|---|
| Name: | 1,3-dimethylbenzene, tetraoctylphosphonium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1,3-dimethylbenzene [O4P]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C32H68P.C8H10.C2F6NO4S2/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-7-4-3-5-8(2)6-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-32H2,1-4H3;3-6H,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.743849343500462 |
experimental value |
| 3.808889417876283 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.737710191369267 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |