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: | N1626 | |
|---|---|---|
| Name: | 1-heptyne, 1,3-dimethoxyimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-heptyne [(Meo)2Im]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H12.C5H9N2O2.C2F6NO4S2/c1-3-5-7-6-4-2;1-8-6-3-4-7(5-6)9-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1H,4-7H2,2H3;3-5H,1-2H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.043610820237157 |
experimental value |
| 1.986977210548126 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.270038199041197 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |