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: | N482 | |
|---|---|---|
| Name: | heptane, 1-butyl-1-methylmorpholinium tricyanomethanide | |
| Description: | heptane [BMMorp]+[C(CN)3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20NO.C7H16.C4N3/c1-3-4-5-10(2)6-8-11-9-7-10;1-3-5-7-6-4-2;5-1-4(2-6)3-7/h3-9H2,1-2H3;3-7H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.260855865491985 |
experimental value |
| 1.565497707960484 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 1.24015838351651 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |