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:N1955
Name:tert-butyl methyl ether, 1-​hexyloxymethyl-​3-​methyl​imidazolium bis(trifluoromethylsulfonyl)imide
Description:tert-butyl methyl ether [HexomMIm]+[Tf2N]-
Labels:
CAS:
InChi Code:InChI=1S/C11H21N2O.C5H12O.C2F6NO4S2/c1-3-4-5-6-9-14-11-13-8-7-12(2)10-13;1-5(2,3)6-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10H,3-6,9,11H2,1-2H3;1-4H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
2.228

experimental value

1.985425303520419

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

2.200160470248476

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