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:N6330
Name:1-octanol, 1-(2-hydroxyethyl)-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate
Description:1-octanol [ETOHMIm]+[FAP]-
Labels:
CAS:
InChi Code:InChI=1S/C8H18O.C6F18P.C6H11N2O/c1-2-3-4-5-6-7-8-9;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15;1-7-2-3-8(6-7)4-5-9/h9H,2-8H2,1H3;;2-3,6,9H,4-5H2,1H3/q;-1;+1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
4.816854494335919

experimental value

4.76933444275315

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

4.738147576490922

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