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:T20
Name:2,5-DI(TERT-BUTYLPEROXY)-2,5-DIMETHYL-3-HEXYNE
Description:
Labels:
CAS:1068-27-5
InChi Code:InChI=1S/C16H30O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h1-10H3

Properties

dH_C: Heat of decomposition [J/g]

ValueSource or prediction
-1777.1

experimental value

-1683

Eq4: Model for organic peroxides (Training set)