Phenanthrene, 2,7-dimethyl-

• Formula: C₁₆H₁₄
• Molecular weight: 206.2824
• IUPAC Standard InChI: InChI=1S/C16H14/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15/h3-10H,1-2H3 Copy

  
• IUPAC Standard InChIKey: BKPXLOGIVVCOHT-UHFFFAOYSA-N Copy
• CAS Registry Number: 1576-69-8
• 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: 2,7-Dimethylphenanthrene
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• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Gas phase ion energetics 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C₁₆H₁₄⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLID (1% IN KBr); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution
• SOLUTION (60 g/L IN HEPTANE); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY
  4, 4 $$SPECTRAL CONTAMINATION DUE TO SOLVENT AROUND 2820 AND 1425 CM^-^1 cm^-1 resolution

Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

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

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

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

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Karnes, Kybett, et al., 1965
Karnes, H.A.; Kybett, B.D.; Wilson, M.H.; Margrave, J.L.; Newman, M.S., Strain energies in hydrocarbons from heats of combustion. III. 3,4,5,6- and 2,4,5,7-tetramethylphenanthrenes, J. Am. Chem. Soc., 1965, 87, 5554-5558. [all data]

Frisch, Barker, et al., 1963
Frisch, M.A.; Barker, C.; Margrave, J.L.; Newman, M.S., Strain energies in hydrocarbons from heats to combustion. I. 4,5-and 2,7-dimethylphenanthrenes, 1,12- and 5,8-benzo(c)phenanthrenes and 1',9- and 3',6-benzanthracenes, J. Am. Chem. Soc., 1963, 85, 2356-2357. [all data]

Frisch, 1962
Frisch, M.A., A high precision calorimeter for ther measurement of small energy differences, Ph.D. Thesis for University of Wisconsin, 1962, 1-100. [all data]

Dougherty, Bertorello, et al., 1971
Dougherty, R.C.; Bertorello, H.E.; Martinez de Bertorello, M., Mass spectra and thermochemistry of methyl phenanthrenes. A contribution to the analogy between mass spectral and thermal fragmentation reactions, Org. Mass Spectrom., 1971, 5, 1321. [all data]

Nounou, 1966
Nounou, P., Etude des composes aromatiques par spectrometrie de masse. I. Mesure des potentials d'ionisation et d'apparition par la methode du potential retardateur et interpretation des courbes d'ionisation differentielle, J. Chim. Phys., 1966, 63, 994. [all data]

Nounou, 1968
Nounou, P., Etude des composes aromatiques par spectrometrie de masse. III. Interpretation des processus d'ionisation et de dissociation des molecules de phenanthrene et de methyl-phenanthrene par impact electronique, J. Chim. Phys., 1968, 65, 700. [all data]

Sun, Zhou, et al., 2008
Sun, P.; Zhou, Q.; Li, G.; Wang, X.; Zhao, Y.; Cao, L., fingerprint analysis of polycyclic aromatic hydrocarbons in crude oil by internal standard method, J. Instrumental Anal., 2008, 27, 4, 344-348. [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]

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]

Wang, Peng, et al., 1997
Wang, Y.; Peng, P.; Cui, S.; Zhang, Y., Identification of PAH in the Suzhou River bed sediments by GC/MS and PAH retention index system, J. Nanjing Norm. Univ. (Nat. Sci.), 1997, 20, 2, 47-68. [all data]

Williams and Horne, 1995
Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 1995, 31, 15-37, https://doi.org/10.1016/0165-2370(94)00814-H . [all data]

Wang, Fingas, et al., 1994
Wang, Z.; Fingas, M.; Li, K., Fractionation of a light crude oil and identification and quantitation of aliphatic, aromatic, and biomarker comopunds by GC-FID and GC-MS, Part II, J. Chromatogr. Sci., 1994, 32, 9, 367-382, https://doi.org/10.1093/chromsci/32.9.367 . [all data]

Bundt, Herbel, et al., 1991
Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 1991, 14, 2, 91-98, https://doi.org/10.1002/jhrc.1240140205 . [all data]

Garrigues, Parlanti, et al., 1987
Garrigues, P.; Parlanti, E.; Radke, M.; Bellocq, J.; Willsch, H.; Ewald, M., Identification of alkylphenanthrenes in shale oil and coal by liquid and capillary gas chromatography and high-resolution spectrofluorimetry (Shpol'skii effect), J. Chromatogr., 1987, 395, 217-228, https://doi.org/10.1016/S0021-9673(01)94112-3 . [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]

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]

Zamperlini, Silva, et al., 1997
Zamperlini, G.C.M.; Silva, M.R.S.; Vilegas, W., Identification of polycyclic aromatic hydrocarbons in sugar cane soot by gas chromatography-mass spectrometry, Chromatographia, 1997, 46, 11/12, 655-663, https://doi.org/10.1007/BF02490527 . [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, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  AE	Appearance energy
  ΔcH°solid	Enthalpy of combustion of solid at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°solid	Enthalpy of formation of solid at standard conditions
  ΔsubH°	Enthalpy of sublimation at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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