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: | N1346 | |
|---|---|---|
| Name: | octane, 1,2-dimethyl-3-ethylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | octane [M2EIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H18.C7H13N2.C2F6NO4S2/c1-3-5-7-8-6-4-2;1-4-9-6-5-8(3)7(9)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-8H2,1-2H3;5-6H,4H2,1-3H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.891 |
experimental value |
| 1.807151171120182 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.938452630343465 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |