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: | V08 | |
|---|---|---|
| Name: | 3,5,5-TRIMETHYLHEXANOYL PEROXIDE | |
| Description: | ||
| Labels: | ||
| CAS: | 3851-87-4 | |
| InChi Code: | InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1015.8 |
experimental value |
| -922 |
Eq4: Model for organic peroxides (Test set) |