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: | N3171 | |
|---|---|---|
| Name: | propanal, 1-ethyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | propanal [EMIm]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6F18P.C6H11N2.C3H6O/c7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15;1-3-8-5-4-7(2)6-8;1-2-3-4/h;4-6H,3H2,1-2H3;3H,2H2,1H3/q-1;+1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.755455059480625 |
experimental value |
| 2.775699275322042 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.759930805965518 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |