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: | N3061 | |
|---|---|---|
| Name: | methyl propanoate, n-butyl-n-methylpyrrolidinium dicyanamide | |
| Description: | methyl propanoate [BMPyrr]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C4H8O2.C2N3/c1-3-4-7-10(2)8-5-6-9-10;1-3-4(5)6-2;3-1-5-2-4/h3-9H2,1-2H3;3H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.718262710731873 |
experimental value |
| 2.705739758389478 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.739102274173159 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |