10967/266 - QDB Compounds

QsarDB Repository

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:N333
Name:cycloheptane, 1-(2-hydroxyethyl)-3-methylimidazolium hexafluorophosphate
Description:cycloheptane [EtOHMIM]+[PF6]-
Labels:
CAS:
InChi Code:InChI=1S/C7H14.C6H11N2O.F6P/c1-2-4-6-7-5-3-1;1-7-2-3-8(6-7)4-5-9;1-7(2,3,4,5)6/h1-7H2;2-3,6,9H,4-5H2,1H3;/q;+1;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
1.068

experimental value

1.537600005089819

MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)

1.191463795571017

RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)