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: | N2249 | |
|---|---|---|
| Name: | 1-octyne, choline bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-octyne [EtOHM3Am]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H14.C5H14NO.C2F6NO4S2/c1-3-5-7-8-6-4-2;1-6(2,3)4-5-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1H,4-8H2,2H3;7H,4-5H2,1-3H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.361660862046659 |
experimental value |
| 2.623364353779074 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.346817914216614 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |