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: | N5766 | |
|---|---|---|
| Name: | 1,4-dimethylbenzene, n-octylisoquinolinium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1,4-dimethylbenzene [OiQu]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C17H24N.C8H10.C2F6NO4S2/c1-2-3-4-5-6-9-13-18-14-12-16-10-7-8-11-17(16)15-18;1-7-3-5-8(2)6-4-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10-12,14-15H,2-6,9,13H2,1H3;3-6H,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.79 |
experimental value |
| 3.552149120760283 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.733588004220749 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |