Phenanthrene, 4,5-dimethyl-
- Formula: C16H14
- Molecular weight: 206.2824
- IUPAC Standard InChI: InChI=1S/C16H14/c1-11-5-3-7-13-9-10-14-8-4-6-12(2)16(14)15(11)13/h3-10H,1-2H3
- IUPAC Standard InChIKey: GWWHAAHVHHLOQW-UHFFFAOYSA-N
- CAS Registry Number: 3674-69-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 4,5-Dimethylphenanthrene; 4,5-methylphenanthrene
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Condensed 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°solid | 21.3 ± 1.4 | kcal/mol | Ccb | Frisch, 1962 | see Frisch, Barker, et al., 1963 |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -2004.3 ± 1.4 | kcal/mol | Ccb | Frisch, 1962 | see Frisch, Barker, et al., 1963; Corresponding ΔfHºsolid = 21.26 kcal/mol (simple calculation by NIST; no Washburn corrections) |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C16H14+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.6 ± 0.1 | EI | Dougherty, Bertorello, et al., 1971 | LLK |
| 7.53 ± 0.04 | EI | Nounou, 1966 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C13H9+ | 12.4 ± 0.1 | ? | EI | Dougherty, Bertorello, et al., 1971 | LLK |
| C15H9+ | 15.1 ± 0.1 | ? | EI | Dougherty, Bertorello, et al., 1971 | LLK |
| C15H10+ | 15.3 ± 0.2 | ? | EI | Nounou, 1966 | RDSH |
| C15H11+ | 10.8 ± 0.1 | CH3 | EI | Dougherty, Bertorello, et al., 1971 | LLK |
| C15H11+ | 10.8 ± 0.1 | CH3 | EI | Nounou, 1966 | RDSH |
| C16H9+ | 12.5 ± 0.2 | 2H2+H | EI | Nounou, 1966 | RDSH |
| C16H10+ | >16. | ? | EI | Dougherty, Bertorello, et al., 1971 | LLK |
| C16H10+ | 13.0 ± 0.2 | 2H2 | EI | Nounou, 1966 | RDSH |
| C16H13+ | 12.3 ± 0.1 | H | EI | Dougherty, Bertorello, et al., 1971 | LLK |
References
Go To: Top, Condensed 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.
Frisch, 1962
Frisch, M.A.,
A high precision calorimeter for ther measurement of small energy differences, Ph.D. Thesis for University of Wisconsin, 1962, 1-100. [all data]
Frisch, Barker, et al., 1963
Frisch, M.A.; Barker, C.; Margrave, J.L.; Newman, M.S.,
Strain energies in hydrocarbons from heats to combustion. I. 4,5-and 2,7-dimethylphenanthrenes, 1,12- and 5,8-benzo(c)phenanthrenes and 1',9- and 3',6-benzanthracenes,
J. Am. Chem. Soc., 1963, 85, 2356-2357. [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]
Nounou, 1966
Nounou, P.,
Etude des composes aromatiques par spectrometrie de masse. I. Mesure des potentials d'ionisation et d'apparition par la methode du potential retardateur et interpretation des courbes d'ionisation differentielle,
J. Chim. Phys., 1966, 63, 994. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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