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: | N6380 | |
|---|---|---|
| Name: | naphthalene, trimethyl(hexyl)ammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | naphthalene [HexM3Am]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H8.C9H22N.C2F6NO4S2/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-6-7-8-9-10(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-8H;5-9H2,1-4H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 5.090198560491483 |
experimental value |
| 5.263120680286622 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 5.186200979110512 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |