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:N4936
Name:nitromethane, 1-cyclohexylmethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
Description:nitromethane [ChxMIm]+[Tf2N]-
Labels:
CAS:
InChi Code:InChI=1S/C11H19N2.C2F6NO4S2.CH3NO2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2(3)4/h7-8,10-11H,2-6,9H2,1H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.397

experimental value

3.264755500365792

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

3.378448034444008

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