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: | N4995 | |
|---|---|---|
| Name: | methyl butanoate, 3-methyl-n-butylpyridinium 4,5-dicyano-2-(trifluoromethyl)imidazolide | |
| Description: | methyl butanoate [3-MBPy]+[TDI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H16N.C6F3N4.C5H10O2/c1-3-4-7-11-8-5-6-10(2)9-11;7-6(8,9)5-12-3(1-10)4(2-11)13-5;1-3-4-5(6)7-2/h5-6,8-9H,3-4,7H2,1-2H3;;3-4H2,1-2H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.418 |
experimental value |
| 3.251549303493862 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.411312071546067 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |