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: | N4582 | |
|---|---|---|
| Name: | methyl butanoate, octyl(diethyl)ammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | methyl butanoate [OE3Am]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H32N.C5H10O2.C2F6NO4S2/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-3-4-5(6)7-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-14H2,1-4H3;3-4H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.265 |
experimental value |
| 3.224289429973793 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.278188205561175 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |