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: | N2351 | |
|---|---|---|
| Name: | 1-heptyne, 2-methoxyethyl(dimethyl)ethylammonium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | 1-heptyne [MeoeM2EAm]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H18NO.C7H12.C6F18P/c1-5-8(2,3)6-7-9-4;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/h5-7H2,1-4H3;1H,4-7H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.42 |
experimental value |
| 2.563331037020864 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.377143221195979 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |