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: | N3279 | |
|---|---|---|
| Name: | butanal, n-butyl-n-methylpyrrolidinium dicyanamide | |
| Description: | butanal [BMPyrr]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C4H8O.C2N3/c1-3-4-7-10(2)8-5-6-9-10;1-2-3-4-5;3-1-5-2-4/h3-9H2,1-2H3;4H,2-3H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.789231839646184 |
experimental value |
| 2.922628330037817 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.776394395790772 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |