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:N766
Name:1-hexene, 1-ethyl-3-methylimidazolium tetracyanoborate
Description:1-hexene [MEIm]+[B(CN)4]-
Labels:
CAS:
InChi Code:InChI=1S/C6H11N2.C6H12.C4BN4/c1-3-8-5-4-7(2)6-8;1-3-5-6-4-2;6-1-5(2-7,3-8)4-9/h4-6H,3H2,1-2H3;3H,1,4-6H2,2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
1.52

experimental value

1.4869425229968

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

1.608917506779057

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