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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
Deltafgas53.90 ± 0.60kcal/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
Deltafgas53.94 ± 0.31kcal/molCcrSmith, Stewart, et al., 1980ALS
Deltafgas51.36kcal/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
Deltafgas51.36kcal/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 (cal/mol*K) Temperature (K) Reference Comment
9.63250.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
15.01100.
22.47150.
31.047200.
44.304273.15
48.80 ± 0.24298.15
49.135300.
65.856400.
79.730500.
90.791600.
99.603700.
106.71800.
112.54900.
117.371000.
121.411100.
124.821200.
127.721300.
130.191400.
132.321500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Reaction 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:
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
Deltafsolid29.92 ± 0.55kcal/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
Deltafsolid29.99 ± 0.30kcal/molCcrSmith, Stewart, et al., 1980ALS
Deltafsolid27.41 ± 0.09kcal/molCcrWestrum and Wong, 1967ALS
Deltafsolid27.42 ± 0.85kcal/molCcbRichardson and Parks, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = 26.90 kcal/mol; see Richardson, 1939; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-1876.4 ± 0.24kcal/molCcrSmith, Stewart, et al., 1980Corresponding «DELTA»fsolid = 29.97 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-1873.83 ± 0.09kcal/molCcrWestrum and Wong, 1967Corresponding «DELTA»fsolid = 27.44 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-1873.81 ± 0.84kcal/molCcbRichardson and Parks, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = -1872.97 kcal/mol; see Richardson, 1939; Corresponding «DELTA»fsolid = 27.42 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar53.750cal/mol*KN/AWong and Westrum, 1971DH
solid,1 bar51.41cal/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 (cal/mol*K) Temperature (K) Reference Comment
54.818298.15Smith, Stewart, et al., 1980DH
54.900298.15Wong and Westrum, 1971T = 5 to 484 K.; DH
54.410291.1Jacobs and Parks, 1934T = 94 to 292 K. Value is unsmoothed experimental datum.; DH

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed 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 by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C16H10+ + Pyrene = (C16H10+ bullet Pyrene)

By formula: C16H10+ + C16H10 = (C16H10+ bullet C16H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar19.1kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
8.2390.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

C16H11+ + Pyrene = (C16H11+ bullet Pyrene)

By formula: C16H11+ + C16H10 = (C16H11+ bullet C16H10)

Quantity Value Units Method Reference Comment
Deltar16.5kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase
Quantity Value Units Method Reference Comment
Deltar29.cal/mol*KPHPMSMeot-Ner (Mautner), 1980gas phase

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction 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]

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]

Meot-Ner (Mautner), 1980
Meot-Ner (Mautner), M., Dimer Cations of Polycyclic Aromatics: Experimental Bonding Energies and Resonance Stabilization, J. Phys. Chem., 1980, 84, 21, 2724, https://doi.org/10.1021/j100458a012 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, References