Phenanthrene, 2,4,5,7-tetramethyl-
- Formula: C18H18
- Molecular weight: 234.3355
- IUPAC Standard InChI: InChI=1S/C18H18/c1-11-7-13(3)17-15(9-11)5-6-16-10-12(2)8-14(4)18(16)17/h5-10H,1-4H3
- IUPAC Standard InChIKey: BZXXZUAJRXKPOF-UHFFFAOYSA-N
- CAS Registry Number: 7396-38-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: 2,4,5,7-Tetramethylphenanthrene
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 130. ± 4. | kJ/mol | Ccb | Karnes, Kybett, et al., 1965 |
Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.8 ± 0.1 | EI | Dougherty, Bertorello, et al., 1971 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C15H9+ | 14.5 ± 0.1 | 3CH3 | EI | Dougherty, Bertorello, et al., 1971 | LLK |
| C16H11+ | 15.6 ± 0.1 | 2CH3+H | EI | Dougherty, Bertorello, et al., 1971 | LLK |
| C16H12+ | 14.0 ± 0.1 | 2CH3 | EI | Dougherty, Bertorello, et al., 1971 | LLK |
| C17H15+ | 11.5 ± 0.1 | CH3 | EI | Dougherty, Bertorello, et al., 1971 | LLK |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Karnes, Kybett, et al., 1965
Karnes, H.A.; Kybett, B.D.; Wilson, M.H.; Margrave, J.L.; Newman, M.S.,
Strain energies in hydrocarbons from heats of combustion. III. 3,4,5,6- and 2,4,5,7-tetramethylphenanthrenes,
J. Am. Chem. Soc., 1965, 87, 5554-5558. [all data]
Dougherty, Bertorello, et al., 1971
Dougherty, R.C.; Bertorello, H.E.; Martinez de Bertorello, M.,
Mass spectra and thermochemistry of methyl phenanthrenes. A contribution to the analogy between mass spectral and thermal fragmentation reactions,
Org. Mass Spectrom., 1971, 5, 1321. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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