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: | N5108 | |
|---|---|---|
| Name: | 3-pentanone, 1-ethyl-3-methylimidazolium tetracyanoborate | |
| Description: | 3-pentanone [MEIm]+[B(CN)4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6H11N2.C5H10O.C4BN4/c1-3-8-5-4-7(2)6-8;1-3-5(6)4-2;6-1-5(2-7,3-8)4-9/h4-6H,3H2,1-2H3;3-4H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.46 |
experimental value |
| 2.789435214953905 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.447807230848249 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |