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: | N5491 | |
|---|---|---|
| Name: | propionitrile, 4-(2-methoxyethyl)-4-methylmorpholinium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | propionitrile [MeoeMMorp]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H18NO2.C6F18P.C3H5N/c1-9(3-6-10-2)4-7-11-8-5-9;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15;1-2-3-4/h3-8H2,1-2H3;;2H2,1H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.644212939025512 |
experimental value |
| 3.291975037606871 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.513554651956851 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |