10967/230 - QDB Compounds

QsarDB Repository

Prana, V.; Rotureau, P.; André, D.; Fayet, G.; Adamo, C. Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides. Mol. Inform. 2017, 36, 1700024.

Compound

ID:T19
Name:2,5-DIMETHYL-2,5-DI(2-ETHYLHEXANOYLPEROXY)HEXANE
Description:
Labels:
CAS:13052-09-0
InChi Code:InChI=1S/C24H46O6/c1-9-13-15-19(11-3)21(25)27-29-23(5,6)17-18-24(7,8)30-28-22(26)20(12-4)16-14-10-2/h19-20H,9-18H2,1-8H3

Properties

dH_C: Heat of decomposition [J/g]

ValueSource or prediction
-1117.6

experimental value

-1402

Eq4: Model for organic peroxides (Training set)