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: | N2145 | |
|---|---|---|
| Name: | 1-heptyne, 1-(3-hydroxypropyl)pyridinium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | 1-heptyne [1-PrOHPy]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H12NO.C7H12.C6F18P/c10-8-4-7-9-5-2-1-3-6-9;1-3-5-7-6-4-2;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/h1-3,5-6,10H,4,7-8H2;1H,4-7H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.318 |
experimental value |
| 2.454103092054911 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.287240545027674 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |