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:N911
Name:decane, 1-(2-hydroxyethyl)-3-methylimidazolium hexafluorophosphate
Description:decane [EtOHMIM]+[PF6]-
Labels:
CAS:
InChi Code:InChI=1S/C10H22.C6H11N2O.F6P/c1-3-5-7-9-10-8-6-4-2;1-7-2-3-8(6-7)4-5-9;1-7(2,3,4,5)6/h3-10H2,1-2H3;2-3,6,9H,4-5H2,1H3;/q;+1;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
1.624

experimental value

2.116933417584367

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

1.889257224627593

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