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: | N6076 | |
|---|---|---|
| Name: | 1-propanol, 1-ethyl-3-methylimidazolium trifluoroacetate | |
| Description: | 1-propanol [MEIm]+[AcF3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6H11N2.C3H8O.C2HF3O2/c1-3-8-5-4-7(2)6-8;1-2-3-4;3-2(4,5)1(6)7/h4-6H,3H2,1-2H3;4H,2-3H2,1H3;(H,6,7)/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 4.063 |
experimental value |
| 3.021380016163407 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.855564621614361 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |