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: | N6211 | |
|---|---|---|
| Name: | octanal, n-butyl-n-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | octanal [BMPyrr]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C8H16O.C6F18P/c1-3-4-7-10(2)8-5-6-9-10;1-2-3-4-5-6-7-8-9;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/h3-9H2,1-2H3;8H,2-7H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 4.335920635978196 |
experimental value |
| 4.536979589940109 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 4.382749696870542 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |