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Benz[a]anthracene

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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
Deltafgas69.4 ± 1.4kcal/molReviewRoux, Temprado, et al., 2008There 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
11.7350.Dorofeeva O.V., 1988Recommended 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
18.41100.
26.561150.
35.961200.
50.865273.15
55.99 ± 0.36298.15
56.370300.
75.571400.
91.585500.
104.38600.
114.60700.
122.87800.
129.65900.
135.291000.
140.021100.
144.011200.
147.411300.
150.311400.
152.811500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid40.82 ± 0.79kcal/molReviewRoux, Temprado, et al., 2008There 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
Quantity Value Units Method Reference Comment
Deltacsolid-2143.64 ± 0.56kcal/molCcbMagnus, Hartmann, et al., 1951Reanalyzed by Cox and Pilcher, 1970, Original value = -2143.74 ± 0.56 kcal/mol; Corresponding «DELTA»fsolid = 40.83 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
65.39298.15Ueberreiter and Orthmann, 1950T = 293 to 368 K. Equation only.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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, Kenneth Kroenlein 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
Tboil710.8KN/AAldrich Chemical Company Inc., 1990BS
Tboil710.8KN/AWakayama and Inokuchi, 1967Uncertainty assigned by TRC = 2. K; TRC
Tboil710.7KN/AFranck, 1955Uncertainty assigned by TRC = 2. K; TRC
Tboil710.8KN/AKruber, Raeithel, et al., 1955Uncertainty assigned by TRC = 2. K; TRC
Tboil710.7KN/AKruber and Grigoleit, 1954Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Tfus432. ± 3.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap25.29 ± 0.45kcal/molCGCHanshaw, Nutt, et al., 2008AC
Deltavap23.1 ± 0.33kcal/molGCHaftka, Parsons, et al., 2006Based on data from 463. - 525. K.; AC
Quantity Value Units Method Reference Comment
Deltasub28.6 ± 1.2kcal/molReviewRoux, Temprado, et al., 2008There 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
Deltasub29.5 ± 0.7kcal/molVKruif, 1980ALS
Deltasub29.5 ± 0.7kcal/molN/AKruif, 1980Based on data from 373. - 396. K.; AC
Deltasub28.8kcal/molVWakayama and Inokuchi, 1967, 2ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
21.7398.GCHinckley, Bidleman, et al., 1990Based on data from 343. - 453. K.; AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
27.61383.GSNass, Lenoir, et al., 1995Based on data from 313. - 453. K.; AC
27.10345.MEStephenson and Malanowski, 1987Based on data from 330. - 390. K. See also Murray, Pottie, et al., 1974.; AC
24.9 ± 0.5351.TEFerro, Imperatori, et al., 1983AC
28.80405.MEWakayama and Inokuchi, 1967, 3Based on data from 357. - 454. K.; AC
24.99377.VKelley and Rice, 1964ALS
25.0 ± 1.0390.MEKelley and Rice, 1964, 2Based on data from 377. - 403. K. See also Stephenson and Malanowski, 1987.; AC
28.61363.N/AHoyer and Peperle, 1958Based on data from 333. - 393. K.; AC
27.9333.VHoyer and Peperle, 1958, 2ALS
26.1293.VMagnus, Hartmann, et al., 1951ALS

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
4.80433.5DSCKestens, Auclair, et al., 2010AC
5.110434.3N/AAcree, 1991AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

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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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 114976

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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]

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]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Ueberreiter and Orthmann, 1950
Ueberreiter, K.; Orthmann, H.-J., Specifische Wärme, spezifisches Volumen, Temperatur- und Wärme-leittähigkeit einiger disubstituierter Benzole und polycyclischer Systeme, Z. Natursforsch. 5a, 1950, 101-108. [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]

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, IR Spectrum, Mass spectrum (electron ionization), References