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:N4464
Name:acetonitrile, 4-​(3-​hydroxypropyl)​-​4-​methylmorpholinium bis(trifluoromethylsulfonyl)imide
Description:acetonitrile [PrOHMMorp]+[(Tf)2N]-
Labels:
CAS:
InChi Code:InChI=1S/C8H18NO2.C2F6NO4S2.C2H3N/c1-9(3-2-6-10)4-7-11-8-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2-3/h10H,2-8H2,1H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.211678483170667

experimental value

2.893709879170146

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

3.187348482631173

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