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: | N4115 | |
|---|---|---|
| Name: | methyl hexanoate, 1-ethyl-3-methylimidazolium ethylsulfate | |
| Description: | methyl hexanoate [MEIm]+[EtSO4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H14O2.C6H11N2.C2H6O4S/c1-3-4-5-6-7(8)9-2;1-3-8-5-4-7(2)6-8;1-2-6-7(3,4)5/h3-6H2,1-2H3;4-6H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q;+1;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.081 |
experimental value |
| 3.93515323692906 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.123926911520448 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |