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: | N5502 | |
|---|---|---|
| Name: | 2-nitropropane, 1-butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | 2-nitropropane [BM2Im]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H17N2.C3H7NO2.C2F6NO4S2/c1-4-5-6-11-8-7-10(3)9(11)2;1-3(2)4(5)6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8H,4-6H2,1-3H3;3H,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.649 |
experimental value |
| 3.943557661619867 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.644503336744114 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |