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: | V06 | |
|---|---|---|
| Name: | 1,1-DI(TERT-BUTYLPEROXY)CYCLOHEXANE | |
| Description: | ||
| Labels: | ||
| CAS: | 3006-86-8 | |
| InChi Code: | InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1961.5 |
experimental value |
| -1737 |
Eq4: Model for organic peroxides (Test set) |