Benzo[a]pyrene

• Formula: C₂₀H₁₂
• Molecular weight: 252.3093
• IUPAC Standard InChI: InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H Copy

  
• IUPAC Standard InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N Copy
• CAS Registry Number: 50-32-8
• 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: Benz[a]pyrene; 1,2-Benzpyrene; 3,4-Benzopyrene; 3,4-Benzpyrene; 3,4-Benz[a]pyrene; 6,7-Benzopyrene; Benzo[d,e,f]chrysene; B(a)P; BP; 3,4-Benzopirene; 3,4-Benzpyren; 3,4-BP; Rcra waste number U022; Benzopyrene; 4,5-Benzpyrene; NSC 21914; Benzo[α]pyrene
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• Information on this page:
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Phase change data
  • Henry's Law data
• Data at other public NIST sites:
  • NIST Polycyclic Aromatic Hydrocarbon Structure Index
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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 evaluated as indicated in comments:
L - Sharon G. Lias

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

Electron affinity determinations

Ionization energy determinations

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

Kovats' RI, non-polar column, isothermal

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

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

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Normal alkane RI, non-polar column, temperature ramp

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Lee's RI, non-polar column, isothermal

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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 ion energetics data, 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.

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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]

Wang, Jia, et al., 2000
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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]

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Knobloch and Engewald, 1993
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Aceves and Grimalt, 1992
Aceves, M.; Grimalt, J.O., Gas chromatographic screening of organic compounds in urban aerosols. Selectivity effects in semi-polar columns, J. Chromatogr., 1992, 607, 2, 261-270, https://doi.org/10.1016/0021-9673(92)87084-L . [all data]

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Notes

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  EA	Electron affinity
  IE (evaluated)	Recommended ionization energy

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