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: | N2556 | |
|---|---|---|
| Name: | 3-pentanone, 1-hydroxyethyl-1-methylmorpholinium dicyanamide | |
| Description: | 3-pentanone [EtOHMMorp]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H16NO2.C5H10O.C2N3/c1-8(2-5-9)3-6-10-7-4-8;1-3-5(6)4-2;3-1-5-2-4/h9H,2-7H2,1H3;3-4H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.518297881731459 |
experimental value |
| 2.601179776930719 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.610388046889299 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |