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: | N5370 | |
|---|---|---|
| Name: | 1-butanol, 1-(3-cyanopropyl)-3-methylimidazolium dicyanamide | |
| Description: | 1-butanol [CNPrMIm]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H12N3.C4H10O.C2N3/c1-10-6-7-11(8-10)5-3-2-4-9;1-2-3-4-5;3-1-5-2-4/h6-8H,2-3,5H2,1H3;5H,2-4H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.587372279054169 |
experimental value |
| 3.206985137917347 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.659687593200165 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |