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: | N2825 | |
|---|---|---|
| Name: | 1-heptyne, 1-cyclohexylmethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-heptyne [ChxMIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C11H19N2.C7H12.C2F6NO4S2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-3-5-7-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10-11H,2-6,9H2,1H3;1H,4-7H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.628 |
experimental value |
| 2.430919710544675 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.682272931935712 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |