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: | T14 | |
|---|---|---|
| Name: | 2-METHYLBUTAN-2-YL 3,5,5-TRIMETHYLHEXANEPEROXOATE | |
| Description: | ||
| Labels: | ||
| CAS: | 68860-54-8 | |
| InChi Code: | InChI=1S/C14H28O3/c1-8-14(6,7)17-16-12(15)9-11(2)10-13(3,4)5/h11H,8-10H2,1-7H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1016.7 |
experimental value |
| -1003 |
Eq4: Model for organic peroxides (Training set) |