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:N3963
Name:2-butanone, methyl(tributyl)​ammonium bis(trifluoromethylsulfonyl)imide
Description:2-butanone [MB3Am]+[(Tf)2N]-
Labels:
CAS:
InChi Code:InChI=1S/C13H30N.C4H8O.C2F6NO4S2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-3-4(2)5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-13H2,1-4H3;3H2,1-2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.025378733041507

experimental value

2.848476266452307

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

3.060613771050138

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