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: | N6041 | |
|---|---|---|
| Name: | sec-butylbenzene, trihexyl(tetradecyl)phosphonium dicyanamide | |
| Description: | sec-butylbenzene [H3TdP]+[N(CN)2)]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C32H68P.C10H14.C2N3/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;1-3-9(2)10-7-5-4-6-8-10;3-1-5-2-4/h5-32H2,1-4H3;4-9H,3H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 4.02 |
experimental value |
| 4.381980620604069 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.784140191214545 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |