Benz[a]anthracene
- Formula: C18H12
- Molecular weight: 228.2879
- IUPAC Standard InChI: InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
- IUPAC Standard InChIKey: DXBHBZVCASKNBY-UHFFFAOYSA-N
- CAS Registry Number: 56-55-3
- 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. - Other names: Benzanthracene; Benzanthrene; Benzoanthracene; Benzo[a]anthracene; Benzo[b]phenanthrene; Tetraphene; 1,2-Benzanthracene; 1,2-Benzanthrene; 1,2-Benzoanthracene; 1,2-Benz[a]anthracene; 2,3-Benzophenanthrene; BA; 1,2-Benzanthrazen; 2,3-Benzphenanthrene; Rcra waste number U018; NSC 30970
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Gas phase thermochemistry data
Go To: Top, 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 | 290.3 ± 6.0 | 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 |
|---|---|---|---|
| 49.07 | 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 |
| 77.01 | 100. | ||
| 111.13 | 150. | ||
| 150.46 | 200. | ||
| 212.82 | 273.15 | ||
| 234.3 ± 1.5 | 298.15 | ||
| 235.85 | 300. | ||
| 316.19 | 400. | ||
| 383.19 | 500. | ||
| 436.74 | 600. | ||
| 479.49 | 700. | ||
| 514.08 | 800. | ||
| 542.46 | 900. | ||
| 566.05 | 1000. | ||
| 585.83 | 1100. | ||
| 602.54 | 1200. | ||
| 616.76 | 1300. | ||
| 628.91 | 1400. | ||
| 639.37 | 1500. |
Phase change data
Go To: Top, Gas 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 | 710.8 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
| Tboil | 710.8 | K | N/A | Wakayama and Inokuchi, 1967 | Uncertainty assigned by TRC = 2. K; TRC |
| Tboil | 710.7 | K | N/A | Franck, 1955 | Uncertainty assigned by TRC = 2. K; TRC |
| Tboil | 710.8 | K | N/A | Kruber, Raeithel, et al., 1955 | Uncertainty assigned by TRC = 2. K; TRC |
| Tboil | 710.7 | K | N/A | Kruber and Grigoleit, 1954 | Uncertainty assigned by TRC = 2. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 432. ± 3. | K | AVG | N/A | Average of 8 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 105.8 ± 1.9 | kJ/mol | CGC | Hanshaw, Nutt, et al., 2008 | AC |
| ΔvapH° | 96.6 ± 1.4 | kJ/mol | GC | Haftka, Parsons, et al., 2006 | Based on data from 463. to 525. K.; AC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 119.5 ± 5.0 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient literature values to make a qualified recommendation where the suggested value is in good agreement with values predicted using thermochemical cycles or from reliable estimates. In general, the evaluated uncertainty limits are on the order of (2 to 4) kJ/mol.; DRB |
| ΔsubH° | 123. ± 3. | kJ/mol | V | Kruif, 1980 | ALS |
| ΔsubH° | 123. ± 3. | kJ/mol | N/A | Kruif, 1980 | Based on data from 373. to 396. K.; AC |
| ΔsubH° | 120. | kJ/mol | V | Wakayama and Inokuchi, 1967, 2 | ALS |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 91.0 | 398. | GC | Hinckley, Bidleman, et al., 1990 | Based on data from 343. to 453. K.; AC |
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 115.5 | 383. | GS | Nass, Lenoir, et al., 1995 | Based on data from 313. to 453. K.; AC |
| 113.4 | 345. | ME | Stephenson and Malanowski, 1987 | Based on data from 330. to 390. K. See also Murray, Pottie, et al., 1974.; AC |
| 104. ± 2. | 351. | TE | Ferro, Imperatori, et al., 1983 | AC |
| 120.5 | 405. | ME | Wakayama and Inokuchi, 1967, 3 | Based on data from 357. to 454. K.; AC |
| 104.6 | 377. | V | Kelley and Rice, 1964 | ALS |
| 104.6 ± 4.2 | 390. | ME | Kelley and Rice, 1964, 2 | Based on data from 377. to 403. K. See also Stephenson and Malanowski, 1987.; AC |
| 119.7 | 363. | N/A | Hoyer and Peperle, 1958 | Based on data from 333. to 393. K.; AC |
| 117. | 333. | V | Hoyer and Peperle, 1958, 2 | ALS |
| 109. | 293. | V | Magnus, Hartmann, et al., 1951 | ALS |
Enthalpy of fusion
| ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 20.1 | 433.5 | DSC | Kestens, Auclair, et al., 2010 | AC |
| 21.38 | 434.3 | N/A | Acree, 1991 | AC |
References
Go To: Top, Gas 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]
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]
Franck, 1955
Franck, H.G.,
The true nature of coal tar pitch,
Brennst.-Chem., 1955, 36, 12. [all data]
Kruber, Raeithel, et al., 1955
Kruber, O.; Raeithel, A.; Grigoleit, G.,
Compounds Proved to Be Present in Coal Tar,
Erdoel Kohle, 1955, 8, 637. [all data]
Kruber and Grigoleit, 1954
Kruber, O.; Grigoleit,
Chem. Ber., 1954, 87, 1895. [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]
Haftka, Parsons, et al., 2006
Haftka, Joris J.H.; Parsons, John R.; Govers, Harrie A.J.,
Supercooled liquid vapour pressures and related thermodynamic properties of polycyclic aromatic hydrocarbons determined by gas chromatography,
Journal of Chromatography A, 2006, 1135, 1, 91-100, https://doi.org/10.1016/j.chroma.2006.09.050
. [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]
Hinckley, Bidleman, et al., 1990
Hinckley, Daniel A.; Bidleman, Terry F.; Foreman, William T.; Tuschall, Jack R.,
Determination of vapor pressures for nonpolar and semipolar organic compounds from gas chromatograhic retention data,
J. Chem. Eng. Data, 1990, 35, 3, 232-237, https://doi.org/10.1021/je00061a003
. [all data]
Nass, Lenoir, et al., 1995
Nass, Karen; Lenoir, Dieter; Kettrup, Antonius,
Calculation of the Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons by an Incremental Procedure,
Angew. Chem. Int. Ed. Engl., 1995, 34, 16, 1735-1736, https://doi.org/10.1002/anie.199517351
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Murray, Pottie, et al., 1974
Murray, John James; Pottie, Roswell Francis; Pupp, Christian,
The Vapor Pressures and Enthalpies of Sublimation of Five Polycyclic Aromatic Hydrocarbons,
Can. J. Chem., 1974, 52, 4, 557-563, https://doi.org/10.1139/v74-087
. [all data]
Ferro, Imperatori, et al., 1983
Ferro, Daniela; Imperatori, Patrizia; Quagliata, Claudio,
Study of the stability of the phenanthrene- and 1,2-benzanthracene-choleic acids by vapor pressure measurements,
J. Chem. Eng. Data, 1983, 28, 2, 242-244, https://doi.org/10.1021/je00032a031
. [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]
Kelley and Rice, 1964
Kelley, J.D.; Rice, F.O.,
The vapor pressures of some polynuclear aromatic hydrocarbons,
J. Phys. Chem., 1964, 68, 3794. [all data]
Kelley and Rice, 1964, 2
Kelley, J. Daniel; Rice, Francis Owen,
The Vapor Pressures of Some Polynuclear Aromatic Hydrocarbons 1,
J. Phys. Chem., 1964, 68, 12, 3794-3796, https://doi.org/10.1021/j100794a043
. [all data]
Hoyer and Peperle, 1958
Hoyer, H.; Peperle, W.,
Z. Elektrochem., 1958, 62, 61. [all data]
Hoyer and Peperle, 1958, 2
Hoyer, H.; Peperle, W.,
Dampfdrunkmessungen an organischen substanzen und ihre sublimationswarmen,
Z. Electrochem., 1958, 62, 61-66. [all data]
Magnus, Hartmann, et al., 1951
Magnus, A.; Hartmann, H.; Becker, F.,
Verbrennungswarmen und resonanzenergien von mehrkernigen aromatischen kohlenwasserstoffen,
Z. Phys. Chem., 1951, 197, 75-91. [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, 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 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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