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Pyrene

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Condensed phase thermochemistry 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 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
Deltafsolid125.2 ± 2.3kJ/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
Deltafsolid125.5 ± 1.2kJ/molCcrSmith, Stewart, et al., 1980ALS
Deltafsolid114.7 ± 0.4kJ/molCcrWestrum and Wong, 1967ALS
Deltafsolid114.7 ± 3.6kJ/molCcbRichardson and Parks, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = 112.5 kJ/mol; see Richardson, 1939; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-7850.7 ± 1.0kJ/molCcrSmith, Stewart, et al., 1980Corresponding «DELTA»fsolid = 125.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-7840.1 ± 0.4kJ/molCcrWestrum and Wong, 1967Corresponding «DELTA»fsolid = 114.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-7840.0 ± 3.5kJ/molCcbRichardson and Parks, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = -7836.51 kJ/mol; see Richardson, 1939; Corresponding «DELTA»fsolid = 114.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar224.89J/mol*KN/AWong and Westrum, 1971DH
solid,1 bar215.1J/mol*KN/AJacobs and Parks, 1934Extrapolation below 90 K, 59.79 J/mol*K. Hump in Cp curve around 116 K, probably 2nd order transition. H = 100 J/mol.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
229.36298.15Smith, Stewart, et al., 1980DH
229.70298.15Wong and Westrum, 1971T = 5 to 484 K.; DH
227.65291.1Jacobs and Parks, 1934T = 94 to 292 K. Value is unsmoothed experimental datum.; DH

References

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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]

Smith, Stewart, et al., 1980
Smith, N.K.; Stewart, R.C., Jr.; Osborn, A.G.; Scott, D.W., Pyrene: vapor pressure, enthalpy of combustion, and chemical thermodynamic properties, J. Chem. Thermodyn., 1980, 12, 919-926. [all data]

Westrum and Wong, 1967
Westrum, E.F., Jr.; Wong, S., Strain energies and thermal properties of globular and polynuclear aromatic molecules, AEC Rept. Coo-1149-92, Contract AT(11-1)-1149, 1967, 1-7. [all data]

Richardson and Parks, 1939
Richardson, J.W.; Parks, G.S., Thermal data on organic compounds. XIX. Modern combustion data for some non-volatile compounds containing carbon, hydrogen and oxygen, J. Am. Chem. Soc., 1939, 61, 3543-3546. [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]

Richardson, 1939
Richardson, J.W., Precise determination of the heats of combustion of some representative organic compounds, Ph.D. Thesis for Standford University, 1939, 1-122. [all data]

Wong and Westrum, 1971
Wong, W-K.; Westrum, E.F., Jr., Thermodynamics of polynuclear aromatic molecules. I. Heat capacities and enthalpies of fusion of pyrene, flouranthene, and triphenylene, J. Chem. Thermodynam., 1971, 3, 105-124. [all data]

Jacobs and Parks, 1934
Jacobs, C.J.; Parks, G.S., Thermal data on organic compounds. XIV. Some heat capacity, entropy and free energy data for cyclic substances, J. Am. Chem. Soc., 1934, 56, 1513-1517. [all data]


Notes

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