Dibenz[a,h]anthracene
- Formula: C22H14
- Molecular weight: 278.3466
- IUPAC Standard InChI: InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H
- 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, Condensed phase thermochemistry data, Phase change 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:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 328. ± 11. | kJ/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 (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 57.34 | 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 |
| 92.73 | 100. | ||
| 134.50 | 150. | ||
| 182.42 | 200. | ||
| 257.96 | 273.15 | ||
| 283.9 ± 3.5 | 298.15 | ||
| 285.77 | 300. | ||
| 382.70 | 400. | ||
| 463.52 | 500. | ||
| 528.13 | 600. | ||
| 579.69 | 700. | ||
| 621.34 | 800. | ||
| 655.47 | 900. | ||
| 683.79 | 1000. | ||
| 707.50 | 1100. | ||
| 727.52 | 1200. | ||
| 744.51 | 1300. | ||
| 759.04 | 1400. | ||
| 771.52 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change 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: Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | 179. ± 10. | kJ/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. |
Phase change data
Go To: Top, Gas phase thermochemistry data, 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 797.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 544.2 | K | N/A | Casellato, Vecchi, et al., 1973 | Uncertainty assigned by TRC = 0.4 K; TRC |
| Tfus | 535. | K | N/A | Wakayama and Inokuchi, 1967 | Uncertainty assigned by TRC = 5. K; probably taken from previous literature; TRC |
| Tfus | 537.65 | K | N/A | Schuyer, Blom, et al., 1953 | Uncertainty assigned by TRC = 1. K; TRC |
| Tfus | 543. | K | N/A | Jones and Neuworth, 1944 | Uncertainty assigned by TRC = 2. K; TRC |
| Tfus | 533.15 | K | N/A | Krishnan and Banerjee, 1935 | Metastable crystal phase; Uncertainty assigned by TRC = 2. K; orthorhombic modification; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 131.1 ± 1.4 | kJ/mol | CGC | Hanshaw, Nutt, et al., 2008 | AC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 148.9 ± 4.2 | kJ/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 |
| ΔsubH° | 162. ± 6. | kJ/mol | V | Kruif, 1980 | ALS |
| ΔsubH° | 162. ± 6. | kJ/mol | TE,ME | Kruif, 1980 | Based on data from 436. to 462. K.; AC |
| ΔsubH° | 142. | kJ/mol | V | Wakayama and Inokuchi, 1967, 2 | ALS |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 99.4 | 398. | GC | Lei, Chankalal, et al., 2002 | Based on data from 323. to 473. K.; AC |
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 141.8 | 457. | ME | Wakayama and Inokuchi, 1967, 3 | Based on data from 417. to 502. K.; AC |
Enthalpy of fusion
| ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 28.4 | 539.7 | DSC | Kestens, Auclair, et al., 2010 | AC |
| 31.16 | 544.2 | N/A | Acree, 1991 | AC |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, 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]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Casellato, Vecchi, et al., 1973
Casellato, F.; Vecchi, C.; Girell, A.,
Differential calorimetric study of polycyclic aromatic hydrocarbons,
Thermochim. Acta, 1973, 6, 4, 361, https://doi.org/10.1016/0040-6031(73)87003-0
. [all data]
Wakayama and Inokuchi, 1967
Wakayama, N.; Inokuchi, H.,
Heats of Sublimation of Polycyclic Aromatic Hydrocarbons and Their Molecular Packings,
Bull. Chem. Soc. Jpn., 1967, 40, 2267-71. [all data]
Schuyer, Blom, et al., 1953
Schuyer, J.; Blom, L.; Van Krevelen, D.W.,
Molar refraction of condensed aromatic compounds.,
Trans. Faraday Soc., 1953, 49, 1391. [all data]
Jones and Neuworth, 1944
Jones, R.C.; Neuworth, M.B.,
The Ultraviolet Absorption Spectra of Hydrocarbon-Trinitrobenzene Complexes,
J. Am. Chem. Soc., 1944, 66, 1497. [all data]
Krishnan and Banerjee, 1935
Krishnan, K.S.; Banerjee, S.,
An Orthorhombic Crystalline Modification of 1,2,5,6-Dibenzanthracene,
Z. Kristallogr., Kristallgeom., Kristallphys., Kristallchem., 1935, 91, 170. [all data]
Hanshaw, Nutt, et al., 2008
Hanshaw, William; Nutt, Marjorie; Chickos, James S.,
Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons,
J. Chem. Eng. Data, 2008, 53, 8, 1903-1913, https://doi.org/10.1021/je800300x
. [all data]
Kruif, 1980
Kruif, C.G.,
Enthalpies of sublimation and vapour pressures of 11 polycyclic hydrocarbons,
J. Chem. Thermodyn., 1980, 12, 243-248. [all data]
Wakayama and Inokuchi, 1967, 2
Wakayama, N.; Inokuchi, H.,
Heats of sublimation of polycyclic aromatic hydrocarbons and their molecular packings,
Bull. Chem. Soc. Jpn., 1967, 40, 2267. [all data]
Lei, Chankalal, et al., 2002
Lei, Ying Duan; Chankalal, Raymond; Chan, Anita; Wania, Frank,
Supercooled Liquid Vapor Pressures of the Polycyclic Aromatic Hydrocarbons,
J. Chem. Eng. Data, 2002, 47, 4, 801-806, https://doi.org/10.1021/je0155148
. [all data]
Wakayama and Inokuchi, 1967, 3
Wakayama, Nobuko; Inokuchi, Hiroo,
Heats of Sublimation of Polycyclic Aromatic Hydrocarbons and Their Molecular Packings,
Bull. Chem. Soc. Jpn., 1967, 40, 10, 2267-2271, https://doi.org/10.1246/bcsj.40.2267
. [all data]
Kestens, Auclair, et al., 2010
Kestens, Vikram; Auclair, Guy; Drozdzewska, Katarzyna; Held, Andrea; Roebben, Gert; Linsinger, Thomas,
Thermodynamic property values of selected polycyclic aromatic hydrocarbons measured by differential scanning calorimetry,
J Therm Anal Calorim, 2010, 99, 1, 245-261, https://doi.org/10.1007/s10973-009-0440-6
. [all data]
Acree, 1991
Acree, William E.,
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation,
Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Tboil Boiling point Tfus Fusion (melting) point ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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