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: | N6156 | |
|---|---|---|
| Name: | cyclohexanone, 1-(2-hydroxyethyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | cyclohexanone [EtOHMIM]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6H11N2O.C6H10O.C2F6NO4S2/c1-7-2-3-8(6-7)4-5-9;7-6-4-2-1-3-5-6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,6,9H,4-5H2,1H3;1-5H2;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 4.201115613583935 |
experimental value |
| 3.666709308202929 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 4.526251348766034 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |