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: | N3226 | |
|---|---|---|
| Name: | ethanol, 1-octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | ethanol [MOIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H23N2.C2F6NO4S2.C2H6O/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2-3/h10-12H,3-9H2,1-2H3;;3H,2H2,1H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.772 |
experimental value |
| 2.94854920483629 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.642860572309108 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |