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:N5282
Name:trichloromethane, 1,2,3-tris(diethylamino)cyclopropenylium dicyanamide
Description:trichloromethane [TDC]+[N(CN)2]-
Labels:
CAS:
InChi Code:InChI=1S/C15H30N3.C2N3.CHCl3/c1-7-16(8-2)13-14(17(9-3)10-4)15(13)18(11-5)12-6;3-1-5-2-4;2-1(3)4/h7-12H2,1-6H3;;1H/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.538136523224945

experimental value

2.457593294986407

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

3.307313049381394

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