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: | N5985 | |
|---|---|---|
| Name: | 1-nitropropane, n-cyclohexylmethylpyridinium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-nitropropane [ChxPyr]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H18N.C3H7NO2.C2F6NO4S2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-4(5)6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2,5-6,9-10,12H,1,3-4,7-8,11H2;2-3H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.953 |
experimental value |
| 4.207467912247355 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.907207697899201 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |