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:N3156
Name:methyl acetate, 1-allyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
Description:methyl acetate [AllMIm]+[(Tf)2N]-
Labels:
CAS:
InChi Code:InChI=1S/C7H11N2.C3H6O2.C2F6NO4S2/c1-3-4-9-6-5-8(2)7-9;1-3(4)5-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3,5-7H,1,4H2,2H3;1-2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
2.751

experimental value

2.299876699517484

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

2.678258708234468

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