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:N27
Name:ethene, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
Description:ethene [MEIm]+[Tf2N]-
Labels:
CAS:
InChi Code:InChI=1S/C6H11N2.C2F6NO4S2.C2H4/c1-3-8-5-4-7(2)6-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2/h4-6H,3H2,1-2H3;;1-2H2/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
-0.011

experimental value

0.6895676088060396

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

-0.01885999999999998

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