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: | N1954 | |
|---|---|---|
| Name: | decane, 1-(3-hydroxypropyl)pyridinium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | decane [1-PrOHPy]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H22.C8H12NO.C6F18P/c1-3-5-7-9-10-8-6-4-2;10-8-4-7-9-5-2-1-3-6-9;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/h3-10H2,1-2H3;1-3,5-6,10H,4,7-8H2;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.227 |
experimental value |
| 2.62864436929748 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.224995784001343 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |