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: | N3709 | |
|---|---|---|
| Name: | 1-hexanal, 1-ethyl-3-methylimidazolium ethylsulfate | |
| Description: | 1-hexanal [MEIm]+[EtSO4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6H11N2.C6H12O.C2H6O4S/c1-3-8-5-4-7(2)6-8;1-2-3-4-5-6-7;1-2-6-7(3,4)5/h4-6H,3H2,1-2H3;6H,2-5H2,1H3;2H2,1H3,(H,3,4,5)/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.941 |
experimental value |
| 3.296340950369308 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.036019098953444 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |