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:N5444
Name:1,4-dioxane, 1-​ethyl-​3-​methylimidazolium dicyanamide
Description:1,4-dioxane [EMIm]+[N(CN)2]-
Labels:
CAS:
InChi Code:InChI=1S/C6H11N2.C4H8O2.C2N3/c1-3-8-5-4-7(2)6-8;1-2-6-4-3-5-1;3-1-5-2-4/h4-6H,3H2,1-2H3;1-4H2;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.623

experimental value

2.869822020892451

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

3.503557398881852

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