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: | N5593 | |
|---|---|---|
| Name: | 3-hexanone, 1-ethyl-3-methylimidazolium tetracyanoborate | |
| Description: | 3-hexanone [MEIm]+[B(CN)4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6H11N2.C6H12O.C4BN4/c1-3-8-5-4-7(2)6-8;1-3-5-6(7)4-2;6-1-5(2-7,3-8)4-9/h4-6H,3H2,1-2H3;3-5H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.696 |
experimental value |
| 3.083318903617188 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.694513222896564 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |