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: | N823 | |
|---|---|---|
| Name: | 2,2,4-trimethylpentane, n-butyl-n-methylpyrrolidinium tricyanomethanide | |
| Description: | 2,2,4-trimethylpentane [BMPyrr]+[C(CN)3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C8H18.C4N3/c1-3-4-7-10(2)8-5-6-9-10;1-7(2)6-8(3,4)5;5-1-4(2-6)3-7/h3-9H2,1-2H3;7H,6H2,1-5H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.561 |
experimental value |
| 1.546803539402485 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 1.55742935865511 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |