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:N4163
Name:methanol, 1-hexyl-3-methylimidazolium thiocyanate
Description:methanol [MHIm]+[SCN]-
Labels:
CAS:
InChi Code:InChI=1S/C10H19N2.CHNS.CH4O/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1-3;1-2/h8-10H,3-7H2,1-2H3;3H;2H,1H3/q+1;;/p-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.100680693012881

experimental value

2.520979347566465

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

3.155968992530027

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