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: | T12 | |
|---|---|---|
| Name: | 1,1-DI-(TERT-BUTYLPEROXY)-3,3,5-TRIMETHYLCYCLOHEXANE | |
| Description: | ||
| Labels: | ||
| CAS: | 6731-36-8 | |
| InChi Code: | InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1570.2 |
experimental value |
| -1566 |
Eq4: Model for organic peroxides (Training set) |