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: | N4176 | |
|---|---|---|
| Name: | thiophene, 4-methyl-n-butylpyridinium bis(trifluoromethylsulfonyl)imide | |
| Description: | thiophene [4-MBPy]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H16N.C4H4S.C2F6NO4S2/c1-3-4-7-11-8-5-10(2)6-9-11;1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-9H,3-4,7H2,1-2H3;1-4H;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.105 |
experimental value |
| 2.827815450379944 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.983955344753549 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |