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: | N1286 | |
|---|---|---|
| Name: | 2-butanone, 1,3-dimethylimidazolium methylphosphonate | |
| Description: | 2-butanone [M2Im]+[(MeO)(H)PO2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C5H9N2.C4H8O.CH5O3P/c1-6-3-4-7(2)5-6;1-3-4(2)5;1-4-5(2)3/h3-5H,1-2H3;3H2,1-2H3;5H,1H3,(H,2,3)/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.86 |
experimental value |
| 2.306058902602866 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.375586040615354 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |