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:T03
Name:TERT-BUTYL PEROXY 2-ETHYLHEXANOATE
Description:
Labels:
CAS:3006-82-4
InChi Code:InChI=1S/C12H24O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10H,6-9H2,1-5H3

Properties

dH_C: Heat of decomposition [J/g]

ValueSource or prediction
-1194.4

experimental value

-1123

Eq4: Model for organic peroxides (Training set)