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
The 3d structure may be viewed using Java or Javascript. - Other names: β-Pyrene; Benzo[def]phenanthrene; Pyren; Coal tar pitch volatiles:pyrene
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Gas phase thermochemistry data
Go To: Top, 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 225.5 ± 2.5 | 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 |
| ΔfH°gas | 225.7 ± 1.3 | kJ/mol | Ccr | Smith, Stewart, et al., 1980 | ALS |
| ΔfH°gas | 214.9 | kJ/mol | N/A | Westrum and Wong, 1967 | Value computed using ΔfHsolid° value of 114.7±0.4 kj/mol from Westrum and Wong, 1967 and ΔsubH° value of 100.2 kj/mol from Smith, Stewart, et al., 1980.; DRB |
| ΔfH°gas | 214.9 | kJ/mol | N/A | Richardson and Parks, 1939 | Value computed using ΔfHsolid° value of 114.7±3.6 kj/mol from Richardson and Parks, 1939 and ΔsubH° 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 |
|---|---|---|---|
| 40.30 | 50. | Dorofeeva O.V., 1988 | These 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 |
| 62.82 | 100. | ||
| 94.01 | 150. | ||
| 129.90 | 200. | ||
| 185.37 | 273.15 | ||
| 204.2 ± 1.0 | 298.15 | ||
| 205.58 | 300. | ||
| 275.54 | 400. | ||
| 333.59 | 500. | ||
| 379.87 | 600. | ||
| 416.74 | 700. | ||
| 446.49 | 800. | ||
| 470.86 | 900. | ||
| 491.07 | 1000. | ||
| 507.98 | 1100. | ||
| 522.25 | 1200. | ||
| 534.37 | 1300. | ||
| 544.73 | 1400. | ||
| 553.62 | 1500. |
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
Go To: Top, Gas phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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