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: | N6475 | |
|---|---|---|
| Name: | naphthalene, n-butyl-n-methylpyrrolidinium thiocyanate | |
| Description: | naphthalene [BMPyrr]+[SCN]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H8.C9H20N.CHNS/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-4-7-10(2)8-5-6-9-10;2-1-3/h1-8H;3-9H2,1-2H3;3H/q;+1;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 5.466501691518234 |
experimental value |
| 5.035247098954999 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 5.510495349188065 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |