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: | N276 | |
|---|---|---|
| Name: | methylcyclopentane, 1-ethyl-3-methylimidazolium dicyanamide | |
| Description: | methylcyclopentane [EMIm]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6H11N2.C6H12.C2N3/c1-3-8-5-4-7(2)6-8;1-6-4-2-3-5-6;3-1-5-2-4/h4-6H,3H2,1-2H3;6H,2-5H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 0.967 |
experimental value |
| 1.831705616006478 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.091950255689051 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |