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:N4588
Name:1-decene, 1-butyl-3-methylimidazolium 4,​5-​dicyano-​2-​(trifluoromethyl)​imidazolide
Description:1-decene [BMIm]+[TDI]-
Labels:
CAS:
InChi Code:InChI=1S/C10H20.C8H15N2.C6F3N4/c1-3-5-7-9-10-8-6-4-2;1-3-4-5-10-7-6-9(2)8-10;7-6(8,9)5-12-3(1-10)4(2-11)13-5/h3H,1,4-10H2,2H3;6-8H,3-5H2,1-2H3;/q;+1;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.268

experimental value

3.032647913113317

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

3.186925657439813

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