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:T16
Name:DI-N-PROPYL PEROXYDICARBONATE
Description:
Labels:
CAS:16066-38-9
InChi Code:InChI=1S/C8H14O6/c1-3-5-11-7(9)13-14-8(10)12-6-4-2/h3-6H2,1-2H3

Properties

dH_C: Heat of decomposition [J/g]

ValueSource or prediction
-1842.2

experimental value

-1792

Eq4: Model for organic peroxides (Training set)