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: | N4696 | |
|---|---|---|
| Name: | 1-octyne, 1-dodecyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-octyne [DoMIm]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H31N2.C8H14.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-3-5-7-8-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14-16H,3-13H2,1-2H3;1H,4-8H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.309 |
experimental value |
| 2.907130643891819 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.218715582137145 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |