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: | N3606 | |
|---|---|---|
| Name: | ethyl acetate, 1-sec-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | ethyl acetate [sec-BMIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C4H8O2.C2F6NO4S2/c1-4-8(2)10-6-5-9(3)7-10;1-3-6-4(2)5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-8H,4H2,1-3H3;3H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.904 |
experimental value |
| 2.528705844490348 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.856523905727961 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |