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: | N680 | |
|---|---|---|
| Name: | ethylcyclohexane, 1-ethyl-3-methylimidazolium nitrate | |
| Description: | ethylcyclohexane [MEIm]+[NO3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H16.C6H11N2.NO3/c1-2-8-6-4-3-5-7-8;1-3-8-5-4-7(2)6-8;2-1(3)4/h8H,2-7H2,1H3;4-6H,3H2,1-2H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.444 |
experimental value |
| 2.078124155988013 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 1.516427256383313 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |