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: | N2121 | |
|---|---|---|
| Name: | 1-hexyne, 1-hexyloxymethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-hexyne [HexomMIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C11H21N2O.C6H10.C2F6NO4S2/c1-3-4-5-6-9-14-11-13-8-7-12(2)10-13;1-3-5-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10H,3-6,9,11H2,1-2H3;1H,4-6H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.307 |
experimental value |
| 2.031588347466257 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.229878230504541 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |