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:N6439
Name:2-nitrophenol, n-propyl-n-methylpiperidinium bis(trifluoromethylsulfonyl)imide
Description:2-nitrophenol [PMPip]+[(Tf)2N]-
Labels:
CAS:
InChi Code:InChI=1S/C9H20N.C6H5NO3.C2F6NO4S2/c1-3-7-10(2)8-5-4-6-9-10;8-6-4-2-1-3-5(6)7(9)10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;1-4,8H;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
5.355600099853957

experimental value

7.729265700255567

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

5.318348503453329

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