Benzo[c]phenanthrene

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

Quantity Value Units Method Reference Comment
Δfgas291.2kJ/molReviewRoux, Temprado, et al., 2008There are insufficient literature values to properly evaluated the data and measurements are of low quality and/or there is substantial disagreement with values predicted using thermochemical cycles or estimation methods (trends).; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
49.7650.Dorofeeva O.V., 1988Recommended values were calculated statistically mechanically using force field approximation for polycyclic aromatic hydrocarbons to estimate the needed vibrational frequencies (see also [ Dorofeeva O.V., 1986, Moiseeva N.F., 1989]). These functions are reproduced in the reference book [ Frenkel M., 1994].; GT
77.74100.
112.05150.
151.56200.
213.88273.15
235.3 ± 1.5298.15
236.85300.
316.94400.
383.74500.
437.15600.
479.81700.
514.32800.
542.66900.
566.211000.
585.961100.
602.661200.
616.851300.
629.001400.
639.441500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Gas Chromatography, 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

Quantity Value Units Method Reference Comment
Δfsolid184.9 ± 3.0kJ/molReviewRoux, Temprado, et al., 2008There 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
Quantity Value Units Method Reference Comment
Δcsolid-8983.0 ± 1.9kJ/molCcbMagnus, Hartmann, et al., 1951Reanalyzed by Cox and Pilcher, 1970, Original value = -8983.5 ± 1.9 kJ/mol; Corresponding Δfsolid = 184.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, Gas Chromatography, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus334.8KN/ACasellato, Vecchi, et al., 1973Uncertainty assigned by TRC = 0.8 K; TRC
Tfus342.KN/ANasipuri and Bhattacharya, 1972Uncertainty assigned by TRC = 1. K; TRC
Tfus341.KN/ABurditt, Whiting, et al., 1967Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Δsub106.3kJ/molReviewRoux, Temprado, et al., 2008There are insufficient literature values to properly evaluated the data and measurements are of low quality and/or there is substantial disagreement with values predicted using thermochemical cycles or estimation methods (trends).; DRB
Δsub106.kJ/molVWakayama and Inokuchi, 1967ALS

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
106.293.VMagnus, Hartmann, et al., 1951ALS

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference Comment
15.5339.2DSCKestens, Auclair, et al., 2010AC
16.32334.7N/AAcree, 1991AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

View reactions leading to C18H12+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
0.5450 ± 0.0080ECDBecker and Chen, 1966B
0.33ECDWentworth and Becker, 1962B

Ionization energy determinations

IE (eV) Method Reference Comment
7.86CTSBriegleb, 1964RDSH
7.76CTSMatsen, 1956RDSH
7.60 ± 0.02PESchmidt, 1977Vertical value; LLK
7.60PEClar and Schmidt, 1976Vertical value; LLK
7.62PEBrogli and Heilbronner, 1972Vertical value; LLK

Gas Chromatography

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedOV-101250.2427.Rudenko, Bulychova, et al., 1984N2; Column length: 3. m
CapillaryOV-101270.2427.Grimmer and Böhnke, 1972N2; Column length: 50. m; Column diameter: 0.50 mm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-12400.2Zhang, Shen, et al., 200025. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedOV-1210.2390.Nicoud, Balavoine, et al., 1972Nitrogen, Gas-Chrom Q
PackedOV-1220.2400.Nicoud, Balavoine, et al., 1972Nitrogen, Gas-Chrom Q
PackedOV-1210.2390.Nicoud, Moradpour, et al., 1972Nitrogen, Gas-Chrom Q (60-80 mesh); Column length: 4. m
PackedOV-1220.2400.Nicoud, Moradpour, et al., 1972Nitrogen, Gas-Chrom Q (60-80 mesh); Column length: 4. m

Lee's RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPE-5391.3Jamoussi, Kanzari, et al., 200720. m/0.18 mm/0.18 μm, 50. C @ 1.5 min, 8. K/min; Tend: 345. C
CapillaryHP-5391.11Pedersen, Durant, et al., 200530. m/0.25 mm/0.25 μm, Helium, 50. C @ 1.5 min, 6. K/min, 310. C @ 10. min
CapillaryHP-5391.07Marynowski, Pieta, et al., 200460. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-5MS390.89Chen, Keeran, et al., 200230. m/0.25 mm/0.5 μm, 40. C @ 1. min, 4. K/min; Tend: 310. C
CapillaryHP-5391.12Piao, Chu, et al., 199930. m/0.25 mm/0.25 μm, 50. C @ 2. min, 4. K/min, 280. C @ 20. min
CapillaryDB-5394.3Durlak, Biswas, et al., 199830. m/0.25 mm/0.25 μm, 15. K/min; Tstart: 50. C; Tend: 300. C
CapillaryDB-5391.07Wise, Benner, et al., 198830. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
CapillarySE-52391.24Vassilaros, Kong, et al., 198220. m/0.30 mm/0.25 μm, H2, 40. C @ 2. min, 4. K/min; Tend: 265. C
CapillarySE-52391.39Lee, Vassilaros, et al., 197912. m/0.3 mm/0.34 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C

Lee's RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5390.9Fuentes, Font, et al., 2007Column length: 60. m; Program: not specified
CapillaryHP-5MS390.57Wang, Li, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 6C/min => 258C => 2C/min => 300C(4min)
CapillaryHP-5MS390.57Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 μm, He; Program: not specified
CapillaryHP-5MS391.07Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 μm, He; Program: not specified
CapillaryHP-5MS391.24Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 μm, He; Program: not specified
CapillaryLM-5389.36Ré-Poppi and Santiago-Silva, 200530. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C (10min)
CapillaryDB-5391.1Lundstedt, Haglund, et al., 200330. m/0.25 mm/0.25 μm; Program: not specified
CapillaryLM-5389.52Ré-Poppi and Santiago-Silva, 200230. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C(5min)
CapillarySE-54388.58Guillen, Iglesias, et al., 1992Program: not specified
CapillarySE-52389.97Shlyakhov, 1984Program: not specified
CapillarySE-52390.27Shlyakhov, 1984Program: not specified
CapillarySE-52391.39Shlyakhov, 1984Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Gas Chromatography, 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., 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]

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., 1989
Moiseeva N.F., Development of Benson group additivity method for estimation of ideal gas thermodynamic properties of polycyclic aromatic hydrocarbons, Thermochim. Acta, 1989, 153, 77-85. [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]

Magnus, Hartmann, et al., 1951
Magnus, A.; Hartmann, H.; Becker, F., Verbrennungswarmen und resonanzenergien von mehrkernigen aromatischen kohlenwasserstoffen, Z. Phys. Chem., 1951, 197, 75-91. [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]

Casellato, Vecchi, et al., 1973
Casellato, F.; Vecchi, C.; Girell, A., Differential calorimetric study of polycyclic aromatic hydrocarbons, Thermochim. Acta, 1973, 6, 4, 361, https://doi.org/10.1016/0040-6031(73)87003-0 . [all data]

Nasipuri and Bhattacharya, 1972
Nasipuri, D.; Bhattacharya, A., Indian J. Chem., 1972, 10, 799. [all data]

Burditt, Whiting, et al., 1967
Burditt, N.A.; Whiting, M.C.; Venanzi, L.M., J. Chem. Soc. B, 1967, 1967, 2273. [all data]

Wakayama and Inokuchi, 1967
Wakayama, N.; Inokuchi, H., Heats of sublimation of polycyclic aromatic hydrocarbons and their molecular packings, Bull. Chem. Soc. Jpn., 1967, 40, 2267. [all data]

Kestens, Auclair, et al., 2010
Kestens, Vikram; Auclair, Guy; Drozdzewska, Katarzyna; Held, Andrea; Roebben, Gert; Linsinger, Thomas, Thermodynamic property values of selected polycyclic aromatic hydrocarbons measured by differential scanning calorimetry, J Therm Anal Calorim, 2010, 99, 1, 245-261, https://doi.org/10.1007/s10973-009-0440-6 . [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Becker and Chen, 1966
Becker, R.S.; Chen, E., Extension of Electron Affinities and Ionization Potentials of Aromatic Hydrocarbons, J. Chem. Phys., 1966, 45, 7, 2403, https://doi.org/10.1063/1.1727954 . [all data]

Wentworth and Becker, 1962
Wentworth, W.E.; Becker, R.S., Potential Method for the Determination of Electron Affinities of Molecules: Application to Some Aromatic Hydrocarbons., J. Am. Chem. Soc., 1962, 84, 22, 4263, https://doi.org/10.1021/ja00881a014 . [all data]

Briegleb, 1964
Briegleb, G., Electron affinity of organic molecules, Angew. Chem. Intern. Ed., 1964, 3, 617. [all data]

Matsen, 1956
Matsen, F.A., Electron affinities, methyl affinities, and ionization energies of condensed ring aromatic hydrocarbons, J. Chem. Phys., 1956, 24, 602. [all data]

Schmidt, 1977
Schmidt, W., Photoelectron spectra of polynuclear aromatics. V. Correlations with ultraviolet absorption spectra in the catacondensed series, J. Chem. Phys., 1977, 66, 828. [all data]

Clar and Schmidt, 1976
Clar, E.; Schmidt, W., Correlations between photoelectron and phosphorescence spectra of polycyclic hydrocarbons, Tetrahedron, 1976, 32, 2563. [all data]

Brogli and Heilbronner, 1972
Brogli, F.; Heilbronner, E., The photoelectron spectra of benzenoid hydrocarbons C18H12, Angew. Chem. Int. Ed. Engl., 1972, 11, 538. [all data]

Rudenko, Bulychova, et al., 1984
Rudenko, B.A.; Bulychova, Z.Yu.; Topunov, V.N.; Itsikson, L.B., Regularities in changes of retention indices for polycyclic aromatic hydrocarbons depending on their structure and polarity of stationary phase, Zh. Anal. Khim., 1984, 39, 4, 700-706. [all data]

Grimmer and Böhnke, 1972
Grimmer, G.; Böhnke, H., Bestimmung des Gesamtgehaltes aller polycyclischen aromatischen Kohlenwasserstoffe in Luftstaub und Kraftfahrzeugabgas mit der Capillar-Gas-Chromatographie, Z. Anal. Chem., 1972, 261, 4-5, 310-314, https://doi.org/10.1007/BF00786987 . [all data]

Zhang, Shen, et al., 2000
Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 2000, 18, 3, 241-246. [all data]

Nicoud, Balavoine, et al., 1972
Nicoud, J.F.; Balavoine, G.; Kagan, H.; Martin, R.H.; Deblecker, M., Chromatographie en phase vapeur d'helicenes et de diaryl-1,2-ethylenes, J. Chromatogr., 1972, 66, 1, 43-53, https://doi.org/10.1016/S0021-9673(01)82926-5 . [all data]

Nicoud, Moradpour, et al., 1972
Nicoud, J.F.; Moradpour, A.; Balavoine, G.; Kagan, H.; Martin, R.H.; Deblecker, M., Chromatographie en phase vapeur d'helicenes et de diaryl-1,2 ethylenes, J. Chromatogr., 1972, 66, 1, 43-53, https://doi.org/10.1016/S0021-9673(01)82926-5 . [all data]

Jamoussi, Kanzari, et al., 2007
Jamoussi, B.; Kanzari, F.; Hassine, B.B.; Abderrabba, A., Using Bezier curves for the calculation of retention indices of polycyclic aromatic hydrocarbons in the so-called Lee's scale in temperature-programmed gas chromatography with mass spectrometry detection, J. Chromatogr. Sci., 2007, 45, 1, 22-27, https://doi.org/10.1093/chromsci/45.1.22 . [all data]

Pedersen, Durant, et al., 2005
Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 2005, 39, 24, 9547-9560, https://doi.org/10.1021/es050886c . [all data]

Marynowski, Pieta, et al., 2004
Marynowski, L.; Pieta, M.; Janeczek, J., Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland, Geol. Q., 2004, 48, 2, 169-180. [all data]

Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]

Piao, Chu, et al., 1999
Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 1999, 39, 9, 1497-1512, https://doi.org/10.1016/S0045-6535(99)00054-5 . [all data]

Durlak, Biswas, et al., 1998
Durlak, S.K.; Biswas, P.; Shi, J.; Bernhard, M.J., Characterization of polycyclic aromatic hydrocarbon particulate and gaseous emissions from polystyrene combustion, Environ. Sci. Technol., 1998, 32, 15, 2301-2307, https://doi.org/10.1021/es9709031 . [all data]

Wise, Benner, et al., 1988
Wise, S.A.; Benner, B.A.; Byrd, G.D.; Chesler, S.N.; Rebbert, R.E.; Schantz, M.M., Determination of polycyclic aromatic hydrocarbons in a coal tar standard reference material, Anal. Chem., 1988, 60, 9, 887-894, https://doi.org/10.1021/ac00160a012 . [all data]

Vassilaros, Kong, et al., 1982
Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 1982, 252, 1-20, https://doi.org/10.1016/S0021-9673(01)88394-1 . [all data]

Lee, Vassilaros, et al., 1979
Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 1979, 51, 6, 768-773, https://doi.org/10.1021/ac50042a043 . [all data]

Fuentes, Font, et al., 2007
Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 2007, 79, 1-2, 215-226, https://doi.org/10.1016/j.jaap.2006.12.004 . [all data]

Wang, Li, et al., 2007
Wang, Z.; Li, K.; Lambert, P.; Yang, C., Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products, J. Chromatogr. A, 2007, 1139, 1, 14-26, https://doi.org/10.1016/j.chroma.2006.10.085 . [all data]

Wang, Li, et al., 2007, 2
Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85. [all data]

Ré-Poppi and Santiago-Silva, 2005
Ré-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 2005, 39, 16, 2839-2850, https://doi.org/10.1016/j.atmosenv.2004.10.006 . [all data]

Lundstedt, Haglund, et al., 2003
Lundstedt, S.; Haglund, P.; Öberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 2003, 22, 7, 1413-1420, https://doi.org/10.1002/etc.5620220701 . [all data]

Ré-Poppi and Santiago-Silva, 2002
Ré-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 2002, 55, 7/8, 475-481, https://doi.org/10.1007/BF02492280 . [all data]

Guillen, Iglesias, et al., 1992
Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 1992, 591, 1-2, 287-295, https://doi.org/10.1016/0021-9673(92)80246-Q . [all data]

Shlyakhov, 1984
Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Gas Chromatography, References