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: | N561 | |
|---|---|---|
| Name: | 1-pentyne, 1-hydroxypropyl-3-methylimidazolium dicyanamide | |
| Description: | 1-pentyne [PrOHMIm]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H13N2O.C5H8.C2N3/c1-8-4-5-9(7-8)3-2-6-10;1-3-5-4-2;3-1-5-2-4/h4-5,7,10H,2-3,6H2,1H3;1H,4-5H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.342422680822206 |
experimental value |
| 1.60160301431474 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.230641001633876 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |