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: | N1745 | |
|---|---|---|
| Name: | triethylamine, n-butyl-n-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide | |
| Description: | triethylamine [BMPyrr]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C6H15N.C2F6NO4S2/c1-3-4-7-10(2)8-5-6-9-10;1-4-7(5-2)6-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;4-6H2,1-3H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.119928660070435 |
experimental value |
| 2.699146072176548 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.122797207445913 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |