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: | N3911 | |
|---|---|---|
| Name: | 1-heptyne, 1-ethyl-3-methylimidazolium diethylphosphate | |
| Description: | 1-heptyne [MEIm]+[E2PO4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H12.C6H11N2.C4H11O4P/c1-3-5-7-6-4-2;1-3-8-5-4-7(2)6-8;1-3-7-9(5,6)8-4-2/h1H,4-7H2,2H3;4-6H,3H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q;+1;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.009998384520975 |
experimental value |
| 2.286381443358411 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.506178503654468 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |