Dibenz[a,h]anthracene
- Formula: C22H14
- Molecular weight: 278.3466
- IUPAC Standard InChIKey: LHRCREOYAASXPZ-UHFFFAOYSA-N
- CAS Registry Number: 53-70-3
- 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. - Isotopologues:
- Other names: Dibenzo[a,h]anthracene; DBA; 1,2:5,6-Benzanthracene; 1,2:5,6-Dibenzanthracene; 1,2:5,6-Dibenzoanthracene; 1,2,5,6-Dibenzanthracene; DB(a,h)A; Dibenz(a,h)antracene; 1,2,5,6-Dibenzanthraceen; 1,2:5,6-Dibenz(a)anthracene; 1,2,5,6-DBA; Rcra waste number U063; NSC 22433
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 78.4 ± 2.6 | kcal/mol | Review | Roux, Temprado, et al., 2008 | There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
13.70 | 50. | Dorofeeva O.V., 1988 | Recommended values were calculated statistically mechanically using force field approximation for polycyclic aromatic hydrocarbons to estimate the needed vibrational frequencies (see also [ Dorofeeva O.V., 1986, Moiseeva N.F., 1989]). These functions are reproduced in the reference book [ Frenkel M., 1994].; GT |
22.16 | 100. | ||
32.146 | 150. | ||
43.599 | 200. | ||
61.654 | 273.15 | ||
67.85 ± 0.84 | 298.15 | ||
68.301 | 300. | ||
91.467 | 400. | ||
110.78 | 500. | ||
126.23 | 600. | ||
138.55 | 700. | ||
148.50 | 800. | ||
156.66 | 900. | ||
163.43 | 1000. | ||
169.10 | 1100. | ||
173.88 | 1200. | ||
177.94 | 1300. | ||
181.41 | 1400. | ||
184.40 | 1500. |
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 evaluated as indicated in comments:
L - Sharon G. Lias
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
B - John E. Bartmess
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 7.39 ± 0.01 | eV | N/A | N/A | L |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.5950 ± 0.0080 | ECD | Becker and Chen, 1966 | B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
7.38 ± 0.02 | PE | Schmidt, 1977 | LLK |
7.6 ± 0.1 | EI | Gallegos, 1968 | RDSH |
7.57 | CTS | Kuroda, 1964 | RDSH |
7.58 | CTS | Briegleb, 1964 | RDSH |
7.80 | CTS | Birks and Stifkin, 1961 | RDSH |
7.42 | CTS | Matsen, 1956 | RDSH |
7.38 | PE | Clar and Schmidt, 1976 | Vertical value; LLK |
7.41 | PE | Clar and Schmidt, 1975 | Vertical value; LLK |
7.38 ± 0.04 | PE | Boschi, Clar, et al., 1974 | Vertical value; LLK |
IR Spectrum
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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 by: Coblentz Society, Inc.
Condensed Phase Spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | WYANDOTTE CHEMICALS CORP., WYANDOTTE, MICHIGAN, USA |
Source reference | COBLENTZ NO. 2870 |
Date | Not specified, most likely prior to 1970 |
Name(s) | dibenzo[a,h]anthracene |
State | SOLID (MINERAL OIL MULL) |
Instrument | Not specified, most likely a prism, grating, or hybrid spectrometer. |
Path length | SPECTRAL CONTAMINATION DUE TO OIL AROUND 2900 CM-1 SPECTRAL FEATURE AT 661 CM-1 IS MOST LIKELY DUE TO AN UNKNOWN |
Resolution | 4 |
Sampling procedure | TRANSMISSION |
Data processing | DIGITIZED BY NIST FROM HARD COPY |
Melting point | 265-267 C |
Mass spectrum (electron ionization)
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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW- 121 |
NIST MS number | 229816 |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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Source | Perkampus, 1967 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 19836 |
Instrument | Zeiss PMQ II |
Melting point | 262 |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Roux, Temprado, et al., 2008
Roux, M.V.; Temprado, M.; Chickos, J.S.; Nagano, Y.,
Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons,
J. Phys. Chem. Ref. Data, 2008, 37, 4, 1855-1996. [all data]
Dorofeeva O.V., 1988
Dorofeeva O.V.,
Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons in the Gaseous Phase. Institute for High Temperatures, USSR Academy of Sciences, Preprint No.1-238 (in Russian), Moscow, 1988. [all data]
Dorofeeva O.V., 1986
Dorofeeva O.V.,
On calculation of thermodynamic properties of polycyclic aromatic hydrocarbons,
Thermochim. Acta, 1986, 102, 59-66. [all data]
Moiseeva N.F., 1989
Moiseeva N.F.,
Development of Benson group additivity method for estimation of ideal gas thermodynamic properties of polycyclic aromatic hydrocarbons,
Thermochim. Acta, 1989, 153, 77-85. [all data]
Frenkel M., 1994
Frenkel M.,
Thermodynamics of Organic Compounds in the Gas State, Vol. I, II, Thermodynamics Research Center, College Station, Texas, 1994, 1994. [all data]
Becker and Chen, 1966
Becker, R.S.; Chen, E.,
Extension of Electron Affinities and Ionization Potentials of Aromatic Hydrocarbons,
J. Chem. Phys., 1966, 45, 7, 2403, https://doi.org/10.1063/1.1727954
. [all data]
Schmidt, 1977
Schmidt, W.,
Photoelectron spectra of polynuclear aromatics. V. Correlations with ultraviolet absorption spectra in the catacondensed series,
J. Chem. Phys., 1977, 66, 828. [all data]
Gallegos, 1968
Gallegos, E.J.,
Mass spectrometry and ionization energies of some condensed-ring aromatic and heterocyclic compounds,
J. Phys. Chem., 1968, 72, 3452. [all data]
Kuroda, 1964
Kuroda, H.,
Ionization potentials of polycyclic aromatic hydrocarbons,
Nature, 1964, 201, 1214. [all data]
Briegleb, 1964
Briegleb, G.,
Electron affinity of organic molecules,
Angew. Chem. Intern. Ed., 1964, 3, 617. [all data]
Birks and Stifkin, 1961
Birks, J.B.; Stifkin, M.A.,
π-Electronic excitation and ionization energies of condensed ring aromatic hydrocarbons,
Nature, 1961, 191, 761. [all data]
Matsen, 1956
Matsen, F.A.,
Electron affinities, methyl affinities, and ionization energies of condensed ring aromatic hydrocarbons,
J. Chem. Phys., 1956, 24, 602. [all data]
Clar and Schmidt, 1976
Clar, E.; Schmidt, W.,
Correlations between photoelectron and phosphorescence spectra of polycyclic hydrocarbons,
Tetrahedron, 1976, 32, 2563. [all data]
Clar and Schmidt, 1975
Clar, E.; Schmidt, W.,
Correlations btween photoelectron and ultraviolet absorption spectra of polycyclic hydrocarbons and the number of aromatic sextets,
Tetrahedron, 1975, 31, 2263. [all data]
Boschi, Clar, et al., 1974
Boschi, R.; Clar, E.; Schmidt, W.,
Photoelectron spectra of polynuclear aromatics. III. The effect of nonplanarity in sterically overcrowded aromatic hydrocarbons,
J. Chem. Phys., 1974, 60, 4406. [all data]
Perkampus, 1967
Perkampus, H.-H.,
UV atlas of organic compounds, 1967, 3, E5/6. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas EA Electron affinity IE (evaluated) Recommended ionization 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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