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: | N658 | |
|---|---|---|
| Name: | 2,2,4-trimethylpentane, 1-benzylpyridinium bis(trifluoromethylsulfonyl)imide | |
| Description: | 2,2,4-trimethylpentane [BzPy]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H12N.C8H18.C2F6NO4S2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)6-8(3,4)5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-10H,11H2;7H,6H2,1-5H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.426 |
experimental value |
| 1.482995264403585 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 1.534831020343292 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |