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: | N6429 | |
|---|---|---|
| Name: | nitrobenzene, n-butyl-n-methylpyrrolidinium thiocyanate | |
| Description: | nitrobenzene [BMPyrr]+[SCN]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C6H5NO2.CHNS/c1-3-4-7-10(2)8-5-6-9-10;8-7(9)6-4-2-1-3-5-6;2-1-3/h3-9H2,1-2H3;1-5H;3H/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 5.306643486642804 |
experimental value |
| 6.091170137637643 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 5.315248209951685 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |