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:N2610
Name:dipropyl ether, 1-decyl-3-methylimidazolium tetracyanoborate
Description:dipropyl ether [MDIm]+[B(CN)4]-
Labels:
CAS:
InChi Code:InChI=1S/C14H27N2.C6H14O.C4BN4/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-3-5-7-6-4-2;6-1-5(2-7,3-8)4-9/h12-14H,3-11H2,1-2H3;3-6H2,1-2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
2.548

experimental value

2.730303448348682

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

2.514192702705131

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