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: | N2180 | |
|---|---|---|
| Name: | 1-heptyne, propyl(dimethyl)isopropylammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-heptyne [PM2iPAm]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H20N.C7H12.C2F6NO4S2/c1-6-7-9(4,5)8(2)3;1-3-5-7-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8H,6-7H2,1-5H3;1H,4-7H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.331 |
experimental value |
| 2.488868237002545 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.356818123897523 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |