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: | N3331 | |
|---|---|---|
| Name: | 1,4-dimethylbenzene, 1-ethyl-3-methylimidazolium methylphosphonate | |
| Description: | 1,4-dimethylbenzene [MEIm]+[(MeO)(H)PO2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H10.C6H11N2.CH5O3P/c1-7-3-5-8(2)6-4-7;1-3-8-5-4-7(2)6-8;1-4-5(2)3/h3-6H,1-2H3;4-6H,3H2,1-2H3;5H,1H3,(H,2,3)/q;+1;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.81 |
experimental value |
| 3.117408939556172 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.812982693748876 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |