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: | T02 | |
|---|---|---|
| Name: | TERT-BUTYL PEROXY-3,5,5-TRIMETHYLHEXANOATE | |
| Description: | ||
| Labels: | ||
| CAS: | 13122-18-4 | |
| InChi Code: | InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -875.907 |
experimental value |
| -1061 |
Eq4: Model for organic peroxides (Training set) |