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:V08
Name:3,5,5-TRIMETHYLHEXANOYL PEROXIDE
Description:
Labels:
CAS:3851-87-4
InChi Code:InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3

Properties

dH_C: Heat of decomposition [J/g]

ValueSource or prediction
-1015.8

experimental value

-922

Eq4: Model for organic peroxides (Test set)