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: | N5422 | |
|---|---|---|
| Name: | 1-nitropropane, 1-hydroxypropyl-3-methylimidazolium dicyanamide | |
| Description: | 1-nitropropane [PrOHMIm]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H13N2O.C3H7NO2.C2N3/c1-8-4-5-9(7-8)3-2-6-10;1-2-3-4(5)6;3-1-5-2-4/h4-5,7,10H,2-3,6H2,1H3;2-3H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.614201565111485 |
experimental value |
| 3.877301899697788 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.581940290021077 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |