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: | N6106 | |
|---|---|---|
| Name: | 1-nitropropane, n-butyl-n-methylpyrrolidinium tetracyanoborate | |
| Description: | 1-nitropropane [BMPyrr]+[B(CN)4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C4BN4.C3H7NO2/c1-3-4-7-10(2)8-5-6-9-10;6-1-5(2-7,3-8)4-9;1-2-3-4(5)6/h3-9H2,1-2H3;;2-3H2,1H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 4.102530271218297 |
experimental value |
| 4.357474025886171 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.948862316248094 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |