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: | N5851 | |
|---|---|---|
| Name: | nitromethane, 1,2,3-tris(diethylamino)cyclopropenylium dicyanamide | |
| Description: | nitromethane [TDC]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H30N3.C2N3.CH3NO2/c1-7-16(8-2)13-14(17(9-3)10-4)15(13)18(11-5)12-6;3-1-5-2-4;1-2(3)4/h7-12H2,1-6H3;;1H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.851149881828037 |
experimental value |
| 3.28030379290804 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.389990222008612 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |