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: | N3636 | |
|---|---|---|
| Name: | decane, 1-(2-methoxyethyl)-1-methylpiperidinium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | decane [MeoeMPip]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H22.C9H20NO.C6F18P/c1-3-5-7-9-10-8-6-4-2;1-3-11-9-10(2)7-5-4-6-8-10;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/h3-10H2,1-2H3;3-9H2,1-2H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.914 |
experimental value |
| 2.776833872816076 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.691744400004799 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |