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: | N6233 | |
|---|---|---|
| Name: | 2-methyl-1-propanol, 1-hexyl-3-methylimidazolium trifluoroacetate | |
| Description: | 2-methyl-1-propanol [HMIm]+[AcF3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H19N2.C4H10O.C2HF3O2/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-4(2)3-5;3-2(4,5)1(6)7/h8-10H,3-7H2,1-2H3;4-5H,3H2,1-2H3;(H,6,7)/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 4.382 |
experimental value |
| 3.355721153857489 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 4.090944621614364 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |