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: | V01 | |
|---|---|---|
| Name: | DICUMYL PEROXIDE | |
| Description: | ||
| Labels: | ||
| CAS: | 80-43-3 | |
| InChi Code: | InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -871.247 |
experimental value |
| -1082 |
Eq4: Model for organic peroxides (Test set) |