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: | N3778 | |
|---|---|---|
| Name: | 2,2,2-trifluoroethanol, 1-butyl-3-methylimidazolium bis(pentafluoroethylsulfonyl)imide | |
| Description: | 2,2,2-trifluoroethanol [BMIm]+[BETI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C4F10NO4S2.C2H3F3O/c1-3-4-5-10-7-6-9(2)8-10;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;3-2(4,5)1-6/h6-8H,3-5H2,1-2H3;;6H,1H2/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.962134341856966 |
experimental value |
| 3.688185174393203 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.034363998568291 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |