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:N5392
Name:nitromethane, cyanomethyl(dimethyl)isopropylammonium bis(trifluoromethylsulfonyl)imide
Description:nitromethane [CNMeM2iPAm]+[(Tf)2N]-
Labels:
CAS:
InChi Code:InChI=1S/C7H15N2.C2F6NO4S2.CH3NO2/c1-7(2)9(3,4)6-5-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2(3)4/h7H,6H2,1-4H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.598

experimental value

3.185738840979102

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

3.479073702773702

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