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: | N5381 | |
|---|---|---|
| Name: | 1-octyne, trihexyl(tetradecyl)phosphonium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-octyne [H3TdP]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C32H68P.C8H14.C2F6NO4S2/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;1-3-5-7-8-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-32H2,1-4H3;1H,4-8H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.591 |
experimental value |
| 3.055624550453749 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.319004039249317 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |