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: | N1468 | |
|---|---|---|
| Name: | 1-octyne, 1-(3-cyanopropyl)-1-methylpyrroldinium thiocyanate | |
| Description: | 1-octyne [PrCNMPyrr]+[SCN]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H17N2.C8H14.CHNS/c1-11(7-3-2-6-10)8-4-5-9-11;1-3-5-7-8-6-4-2;2-1-3/h2-5,7-9H2,1H3;1H,4-8H2,2H3;3H/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.960046140751851 |
experimental value |
| 2.557690171546602 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 1.960413233203897 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |