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: | N1761 | |
|---|---|---|
| Name: | 1-octyne, 1-hydroxypropyl-3-methylimidazolium dicyanamide | |
| Description: | 1-octyne [PrOHMIm]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H14.C7H13N2O.C2N3/c1-3-5-7-8-6-4-2;1-8-4-5-9(7-8)3-2-6-10;3-1-5-2-4/h1H,4-8H2,2H3;4-5,7,10H,2-3,6H2,1H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.123851640967086 |
experimental value |
| 2.511252202104907 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.028138673191203 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |