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:N3276
Name:1-decene, 1-hexyl-3-methylimidazolium tetrafluoroborate
Description:1-decene [MHIm]+[BF4]-
Labels:
CAS:
InChi Code:InChI=1S/C10H19N2.C10H20.BF4/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-5-7-9-10-8-6-4-2;2-1(3,4)5/h8-10H,3-7H2,1-2H3;3H,1,4-10H2,2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
2.788

experimental value

2.88377141527657

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

3.098278165253574

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