Pyracyclene
- Formula: C14H8
- Molecular weight: 176.2133
- IUPAC Standard InChI: InChI=1S/C14H8/c1-2-10-7-8-12-4-3-11-6-5-9(1)13(10)14(11)12/h1-8H
- IUPAC Standard InChIKey: SFPDOMBOFWSXDM-UHFFFAOYSA-N
- CAS Registry Number: 187-78-0
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, NIST Free Links, 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.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 408.6 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 35.49 | 50. | Dorofeeva O.V., 1989 | These statistically calculated values were obtained using force field approximation for polycyclic aromatic hydrocarbons to estimate the needed vibrational frequencies (see also [ Dorofeeva O.V., 1986, Moiseeva N.F., 1990]). These functions are reproduced in the reference book [ Frenkel M., 1994].; GT |
| 51.69 | 100. | ||
| 77.43 | 150. | ||
| 108.49 | 200. | ||
| 156.44 | 273.15 | ||
| 172.5 ± 1.5 | 298.15 | ||
| 173.71 | 300. | ||
| 232.99 | 400. | ||
| 281.96 | 500. | ||
| 321.03 | 600. | ||
| 352.17 | 700. | ||
| 377.28 | 800. | ||
| 397.81 | 900. | ||
| 414.80 | 1000. | ||
| 429.00 | 1100. | ||
| 440.96 | 1200. | ||
| 451.10 | 1300. | ||
| 459.76 | 1400. | ||
| 467.18 | 1500. |
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 by: Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | 325.4 ± 3.6 | 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. |
Phase change 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.
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔsubH° | 83.2 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB |
| ΔsubH° | 83.2 | kJ/mol | ME | Diogo, Kiyobayashi, et al., 2002 | AC |
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 82.0 | 342. | ME | Diogo, Kiyobayashi, et al., 2002 | AC |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, NIST Free Links, 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]
Dorofeeva O.V., 1989
Dorofeeva O.V.,
Thermodynamic Properties of Gaseous Polycyclic Aromatic Hydrocarbons Containing Five-Membered Rings. Institute for High Temperatures, USSR Academy of Sciences, Preprint No.1-263 (in Russian), Moscow, 1989. [all data]
Dorofeeva O.V., 1986
Dorofeeva O.V.,
On calculation of thermodynamic properties of polycyclic aromatic hydrocarbons,
Thermochim. Acta, 1986, 102, 59-66. [all data]
Moiseeva N.F., 1990
Moiseeva N.F.,
Group additivity scheme for calculating the chemical thermodynamic properties of gaseous polycyclic aromatic hydrocarbons containing five-membered rings,
Thermochim. Acta, 1990, 168, 179-186. [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]
Diogo, Kiyobayashi, et al., 2002
Diogo, Hermínio P.; Kiyobayashi, Tetsu; Minas da Piedade, Manuel E.; Burlak, Natan; Rogers, Donald W.; McMasters, Daniel; Persy, Gabriele; Wirz, Jakob; Liebman, Joel F.,
The Aromaticity of Pyracylene: An Experimental and Computational Study of the Energetics of the Hydrogenation of Acenaphthylene and Pyracylene,
J. Am. Chem. Soc., 2002, 124, 9, 2065-2072, https://doi.org/10.1021/ja012541+
. [all data]
Notes
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- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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