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Pyrene

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Gas 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas225.5 ± 2.5kJ/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
Deltafgas225.7 ± 1.3kJ/molCcrSmith, Stewart, et al., 1980ALS
Deltafgas214.9kJ/molN/AWestrum and Wong, 1967Value computed using «DELTA»fHsolid° value of 114.7±0.4 kj/mol from Westrum and Wong, 1967 and «DELTA»subH° value of 100.2 kj/mol from Smith, Stewart, et al., 1980.; DRB
Deltafgas214.9kJ/molN/ARichardson and Parks, 1939Value computed using «DELTA»fHsolid° value of 114.7±3.6 kj/mol from Richardson and Parks, 1939 and «DELTA»subH° value of 100.2 kj/mol from Smith, Stewart, et al., 1980.; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
40.3050.Dorofeeva O.V., 1988These functions are also reproduced in the reference book [ Frenkel M., 1994]. Recommended entropy and heat capacity values are in close agreement with other statistically calculated values [ Smith N.K., 1980] at T=400-500 K. The disagreement increases up to 2 J/mol*K for T=200 and 600 K.; GT
62.82100.
94.01150.
129.90200.
185.37273.15
204.2 ± 1.0298.15
205.58300.
275.54400.
333.59500.
379.87600.
416.74700.
446.49800.
470.86900.
491.071000.
507.981100.
522.251200.
534.371300.
544.731400.
553.621500.

References

Go To: Top, Gas phase thermochemistry 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]

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]

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]

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]

Smith N.K., 1980
Smith N.K., Jr., Pyrene: vapor pressure, enthalpy of combustion, and chemical thermodynamic properties, J. Chem. Thermodyn., 1980, 12, 919-926. [all data]


Notes

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