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: | N4396 | |
|---|---|---|
| Name: | methanol, trihexyl(tetradecyl)phosphonium octylsulfate | |
| Description: | methanol [H3TdP]+[OtSO4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C32H68P.C8H18O4S.CH4O/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-5-6-7-8-12-13(9,10)11;1-2/h5-32H2,1-4H3;2-8H2,1H3,(H,9,10,11);2H,1H3/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.185828283349382 |
experimental value |
| 3.436964197780321 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.227624810124721 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |