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: | N1336 | |
|---|---|---|
| Name: | tert-butyl ethyl ether, n,n-diethyl-n-methyl-n-(2-methoxyethyl)ammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | tert-butyl ethyl ether [MeoeE2MAm]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H20NO.C6H14O.C2F6NO4S2/c1-5-9(3,6-2)7-8-10-4;1-5-7-6(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-8H2,1-4H3;5H2,1-4H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.885 |
experimental value |
| 2.032924040432707 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.925357139499225 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |