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:N49
Name:diisopropyl ether, 1-hydroxyethyl-1-methylmorpholinium dicyanamide
Description:diisopropyl ether [EtOHMMorp]+[N(CN)2]-
Labels:
CAS:
InChi Code:InChI=1S/C7H16NO2.C6H14O.C2N3/c1-8(2-5-9)3-6-10-7-4-8;1-5(2)7-6(3)4;3-1-5-2-4/h9H,2-7H2,1H3;5-6H,1-4H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
0.225

experimental value

1.764029296564912

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

0.3988802226842902

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