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: | N5276 | |
|---|---|---|
| Name: | 1,2-dimethylbenzene, 1-octyl-3-methylimidazolium nitrate | |
| Description: | 1,2-dimethylbenzene [OMIm]+[NO3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H23N2.C8H10.NO3/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-7-5-3-4-6-8(7)2;2-1(3)4/h10-12H,3-9H2,1-2H3;3-6H,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.534965431156632 |
experimental value |
| 3.427740857821886 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.594762605264821 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |