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:N82
Name:heptane, 4-ethyl-4-methylmorpholinium dicyanamide
Description:heptane [EMMorp]+[N(CN)2]-
Labels:
CAS:
InChi Code:InChI=1S/C7H16NO.C7H16.C2N3/c1-3-8(2)4-6-9-7-5-8;1-3-5-7-6-4-2;3-1-5-2-4/h3-7H2,1-2H3;3-7H2,1-2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
0.393

experimental value

1.426896615086017

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

0.4233488086673365

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