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:V11
Name:1,1,3,3-TETRAMETHYLBUTYL PEROXY-2-ETHYLHEXANOATE
Description:
Labels:
CAS:22288-43-3
InChi Code:InChI=1S/C16H32O3/c1-8-10-11-13(9-2)14(17)18-19-16(6,7)12-15(3,4)5/h13H,8-12H2,1-7H3

Properties

dH_C: Heat of decomposition [J/g]

ValueSource or prediction
-859.428

experimental value

-894

Eq4: Model for organic peroxides (Test set)