Pyrene

Formula: C₁₆H₁₀
Molecular weight: 202.2506
IUPAC Standard InChI: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
IUPAC Standard InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
CAS Registry Number: 129-00-0
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: β-Pyrene; Benzo[def]phenanthrene; Pyren; Coal tar pitch volatiles:pyrene
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Condensed phase thermochemistry data

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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
Δ_fH°_solid	125.2 ± 2.3	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
Δ_fH°_solid	125.5 ± 1.2	kJ/mol	Ccr	Smith, Stewart, et al., 1980	ALS
Δ_fH°_solid	114.7 ± 0.4	kJ/mol	Ccr	Westrum and Wong, 1967	ALS
Δ_fH°_solid	114.7 ± 3.6	kJ/mol	Ccb	Richardson and Parks, 1939	Reanalyzed by Cox and Pilcher, 1970, Original value = 112.5 kJ/mol; see Richardson, 1939; ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_solid	-7850.7 ± 1.0	kJ/mol	Ccr	Smith, Stewart, et al., 1980	Corresponding Δ_fHº_solid = 125.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_solid	-7840.1 ± 0.4	kJ/mol	Ccr	Westrum and Wong, 1967	Corresponding Δ_fHº_solid = 114.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_solid	-7840.0 ± 3.5	kJ/mol	Ccb	Richardson and Parks, 1939	Reanalyzed by Cox and Pilcher, 1970, Original value = -7836.51 kJ/mol; see Richardson, 1939; Corresponding Δ_fHº_solid = 114.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity	Value	Units	Method	Reference	Comment
S°_{solid,1 bar}	224.89	J/mol*K	N/A	Wong and Westrum, 1971	DH
S°_{solid,1 bar}	215.1	J/mol*K	N/A	Jacobs and Parks, 1934	Extrapolation 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

C_p,solid (J/mol*K)	Temperature (K)	Reference	Comment
229.36	298.15	Smith, Stewart, et al., 1980	DH
229.70	298.15	Wong and Westrum, 1971	T = 5 to 484 K.; DH
227.65	291.1	Jacobs and Parks, 1934	T = 94 to 292 K. Value is unsmoothed experimental datum.; DH

References

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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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Symbols used in this document:

C_p,solid	Constant pressure heat capacity of solid
S°_{solid,1 bar}	Entropy of solid at standard conditions (1 bar)
Δ_cH°_solid	Enthalpy of combustion of solid at standard conditions
Δ_fH°_solid	Enthalpy of formation of solid at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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