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:N3750
Name:1,3-dimethylbenzene, 1-​ethyl-​3-​methylimidazolium dicyanamide
Description:1,3-dimethylbenzene [EMIm]+[N(CN)2]-
Labels:
CAS:
InChi Code:InChI=1S/C8H10.C6H11N2.C2N3/c1-7-4-3-5-8(2)6-7;1-3-8-5-4-7(2)6-8;3-1-5-2-4/h3-6H,1-2H3;4-6H,3H2,1-2H3;/q;+1;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
2.954

experimental value

3.319622650079534

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

3.002592274878584

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