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: | N4882 | |
|---|---|---|
| Name: | 1,4-dioxane, 1,2,3-tris(diethylamino)cyclopropenylium dicyanamide | |
| Description: | 1,4-dioxane [TDC]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H30N3.C4H8O2.C2N3/c1-7-16(8-2)13-14(17(9-3)10-4)15(13)18(11-5)12-6;1-2-6-4-3-5-1;3-1-5-2-4/h7-12H2,1-6H3;1-4H2;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.377174804910002 |
experimental value |
| 3.116234218752061 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.329958412354307 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |