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:V12
Name:TERT-BUTYL 2-ETHYLPEROXYBUTYRATE
Description:
Labels:
CAS:2550-33-6
InChi Code:InChI=1S/C10H20O3/c1-6-8(7-2)9(11)12-13-10(3,4)5/h8H,6-7H2,1-5H3

Properties

dH_C: Heat of decomposition [J/g]

ValueSource or prediction
-1237.6

experimental value

-1259

Eq4: Model for organic peroxides (Test set)