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: | N5595 | |
|---|---|---|
| Name: | 1-nitropropane, 4-ethyl-4-methylmorpholinium dicyanamide | |
| Description: | 1-nitropropane [EMMorp]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H16NO.C3H7NO2.C2N3/c1-3-8(2)4-6-9-7-5-8;1-2-3-4(5)6;3-1-5-2-4/h3-7H2,1-2H3;2-3H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.696236021223105 |
experimental value |
| 3.993679371282647 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.653803062553516 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |