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: | N3579 | |
|---|---|---|
| Name: | 1-octyne, n-butyl-n-methylpyrrolidinium dicyanamide | |
| Description: | 1-octyne [BMPyrr]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C8H14.C2N3/c1-3-4-7-10(2)8-5-6-9-10;1-3-5-7-8-6-4-2;3-1-5-2-4/h3-9H2,1-2H3;1H,4-8H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.894563141207268 |
experimental value |
| 2.797072073822445 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.861204274085921 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |