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:N5207
Name:1-bromohexane, n-butyl-n-methylpyrrolidinium tricyanomethanide
Description:1-bromohexane [BMPyrr]+[C(CN)3]-
Labels:
CAS:
InChi Code:InChI=1S/C9H20N.C6H13Br.C4N3/c1-3-4-7-10(2)8-5-6-9-10;1-2-3-4-5-6-7;5-1-4(2-6)3-7/h3-9H2,1-2H3;2-6H2,1H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.503365615750069

experimental value

3.362667598598922

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

3.459754994780929

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