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: | N3066 | |
|---|---|---|
| Name: | thiophene, cyanomethyl(dimethyl)isopropylammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | thiophene [CNMeM2iPAm]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H15N2.C4H4S.C2F6NO4S2/c1-7(2)9(3,4)6-5-8;1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,6H2,1-4H3;1-4H;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.72 |
experimental value |
| 2.738073543008386 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.684169237183617 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |