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Diss Factsheets
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EC number: 247-987-6 | CAS number: 26762-92-5
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
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Additional physico-chemical information
Administrative data
- Endpoint:
- other: bond dissociation energies
- Type of information:
- other: calculation of bond-strengths
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: published data, non GLP
Data source
Reference
- Reference Type:
- publication
- Title:
- A Reassessment of the Bond Dissociation Energies of Peroxides. An ab Initio Study
- Author:
- Robert D. Bach, Philippe Y. Ayala, H. B. Schlegel
- Year:
- 1 996
- Bibliographic source:
- J. Am. Chem. Soc. 1996, 118, 12758-12765
Materials and methods
Results and discussion
- Results:
- The strength of the O-O bond is of fundamental importance in a variety of chemical processes.
Traditionally, a value of 34 kcal/mol has been ascribed to a generic O-O bond dissociation energy. The present, high-level ab initio calculations indicate that the average O-O bond energy is significantly higher, ca. 45 kcal/mol, and that the bond energy is sensitive to the bonding environment. Calculations at the G2 level of theory give bond dissociation enthalpies at 298 K of 50 kcal/mol for HOOH, 45 kcal/mol for CH3OOH, 39 kcal/mol for CH3OOCH3, and 48 kcal/mol for HC(O)OOH and CH3C(O)OOH. The G2(MP2) results are similar and, additionally, give bond dissociation enthalpies of 38 kcal/mol for diacetyl peroxide, 49 kcal/mol for trifluoroperoxyacetic acid, 23 kcal/mol for isopropenyl hydroperoxide, and 22 kcal/mol for peroxynitrous acid.
Any other information on results incl. tables
Generally Accepted Activation Parameters for Peroxide Bond Homolysisa |
||
Peroxide |
ΔH(kcal/mol) |
ΔS[cal/(mol K)] |
HO-OH |
47 |
11 |
t-BuO-OH |
41 |
12 |
RO-OR |
36 |
14 |
PhCO-O-t-Bu |
35 |
8 |
RCOO-OCOR |
30 |
6 |
ROCO-OCOR |
29 |
5 |
Referenced from:
Baldwin, A. C.Ibid.; p 97.
Curci, R.; Edwards, J. O. InCatalytic Oxidations with H2O2as oxidants; Strukul, G., Ed.; Series: Catalysis by Metal Complexes; Reidel-Kluwer: Dordrecht, The Netherlands, 1992; Chapter 3.
Applicant's summary and conclusion
- Conclusions:
- The strength of the O-O bond in peroxides decreases from 50 kcal/mol for HOOH, 45 kcal/mol for CH3OOH, 39 kcal/mol for CH3OOCH3, and 48 kcal/mol for HC(O)OOH and CH3C(O)OOH.
- Executive summary:
The strength of the O-O bond is of fundamental importance in a variety of chemical processes with organic peroxides. Traditionally, a value of 34 kcal/mol has been ascribed to a generic O-O bond dissociation energy. The present, high-level ab initio calculations indicate that the average O-O bond energy is significantly higher, ca. 45 kcal/mol, and that the bond energy is sensitive to the bonding environment. Calculations at the G2 level of theory give bond dissociation enthalpies at 298 K of 50 kcal/mol for HOOH, 45 kcal/mol for CH3OOH, 39 kcal/mol for CH3OOCH3, and 48 kcal/mol for HC(O)OOH and CH3C(O)OOH. The G2(MP2) results are similar and, additionally, give bond dissociation enthalpies of 38 kcal/mol for diacetyl peroxide, 49 kcal/mol for trifluoroperoxyacetic acid, 23 kcal/mol for isopropenyl hydroperoxide, and 22 kcal/mol for peroxynitrous acid.
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