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: | N4501 | |
|---|---|---|
| Name: | 1,4-dioxane, 1-(3-cyanopropyl)-3-methylimidazolium dicyanamide | |
| Description: | 1,4-dioxane [CNPrMIm]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H12N3.C4H8O2.C2N3/c1-10-6-7-11(8-10)5-3-2-4-9;1-2-6-4-3-5-1;3-1-5-2-4/h6-8H,2-3,5H2,1H3;1-4H2;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.227269612611102 |
experimental value |
| 2.887415388089513 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.261278429434728 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |