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: | N2734 | |
|---|---|---|
| Name: | 1-heptyne, triethylsulfonium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-heptyne [Et3S]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H12.C6H15S.C2F6NO4S2/c1-3-5-7-6-4-2;1-4-7(5-2)6-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1H,4-7H2,2H3;4-6H2,1-3H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.5905 |
experimental value |
| 2.404948199855388 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.623693754103112 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |