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: | N1756 | |
|---|---|---|
| Name: | heptane, 1-decyl-3-methylimidazolium tetracyanoborate | |
| Description: | heptane [MDIm]+[B(CN)4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H27N2.C7H16.C4BN4/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-3-5-7-6-4-2;6-1-5(2-7,3-8)4-9/h12-14H,3-11H2,1-2H3;3-7H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.123 |
experimental value |
| 1.81529506775732 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.093469572564525 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |