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: | N1721 | |
|---|---|---|
| Name: | tert-butyl methyl ether, triethyl(octyl)ammonium bis(fluorosulfonyl)imide | |
| Description: | tert-butyl methyl ether [E3OAm]+[FSI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H32N.C5H12O.F2NO4S2/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-5(2,3)6-4;1-8(4,5)3-9(2,6)7/h5-14H2,1-4H3;1-4H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.099087070970554 |
experimental value |
| 2.041385004707206 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.129134036592493 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |