Benzaldehyde

• Formula: C₇H₆O
• Molecular weight: 106.1219
• IUPAC Standard InChI: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H Copy

  
• IUPAC Standard InChIKey: HUMNYLRZRPPJDN-UHFFFAOYSA-N Copy
• CAS Registry Number: 100-52-7
• 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: Artificial Almond Oil; Benzaldehyde FFC; Benzenecarbonal; Benzenecarboxaldehyde; Benzoic aldehyde; Phenylmethanal; Almond artificial essential oil; Phenylmethanal benzenecarboxaldehyde; NCI-C56133; Oil of Bitter Almond; Artificial essential oil of almond; Benzene carbaldehyde; NA 1989; Artifical essential oil of almond; Artificial bitter almond oil; Benzenemethylal; Benzoyl hydride; Ethereal oil of bitter almonds; Benzylaldehyde; NSC 7917; Benzyaldehyde
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• Information on this page:
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
  • X-ray Photoelectron Spectroscopy Database, version 5.0
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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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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 C₇H₆O⁺ (ion structure unspecified)

Electron affinity determinations

Proton affinity at 298K

Gas basicity at 298K

Protonation entropy at 298K

Ionization energy determinations

Appearance energy determinations

References

Go To: Top, Gas phase ion energetics data, Notes

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

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Wentworth, Kao, et al., 1975
Wentworth, W.E.; Kao, L.W.; Becker, R.S., Electron affinities of substituted aromatic compounds, J. Phys. Chem., 1975, 79, 1161. [all data]

Wentworth and Chen, 1967
Wentworth, W.E.; Chen, E., Experimental Determination of the Electron Affinity of Several Aromatic Aldehydes and Ketones, J. Phys. Chem., 1967, 71, 6, 1929, https://doi.org/10.1021/j100865a063 . [all data]

Zlatkis, Lee, et al., 1983
Zlatkis, A.; Lee, C.K.; Wentworth, W.E.; Chen, E.C.M., Constant current linearization for determination of electron capture mechanisms, Anal. Chem., 1983, 55, 1596. [all data]

Fernandez, Jennings, et al., 1989
Fernandez, T.; Jennings, K.R.; Mason, R.S., Gas-phase proton transfer reactions in xylene-dimethyl ether mixtures, J. Chem. Soc. Faraday Trans. 2, 1989, 85, 1813. [all data]

Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H., Photoelectron spectra of acenes. Electronic structure and substituent effects, Pure Appl. Chem., 1983, 55, 289. [all data]

McLoughlin and Traeger, 1979
McLoughlin, R.G.; Traeger, J.C., A photoionization study of some benzoyl compounds - thermochemistry of [C₇H₅O]⁺ formation, Org. Mass Spectrom., 1979, 14, 434. [all data]

Elder, Beynon, et al., 1976
Elder, J.F.; Beynon, J.H.; Cooks, R.G., The benzoyl ion. Thermochemistry and kinetic energy release, Org. Mass Spectrom., 1976, 11, 415. [all data]

Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W., An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes, Org. Mass Spectrom., 1976, 11, 207. [all data]

Rabalais and Colton, 1973
Rabalais, J.W.; Colton, R.J., Electronic interaction between the phenyl group and its unsaturated substituents, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 83. [all data]

Benoit, 1973
Benoit, F., The benzoyl cation: The participation of isolated electronic excited states in the dissociation of molecular ions of the form [C₆H₅COX]⁺, Org. Mass Spectrom., 1973, 7, 1407. [all data]

Iskakov and Potapov, 1971
Iskakov, L.I.; Potapov, V.K., Photionization and decomposition of benzaldehyde, acetophenone, and benzophenone, High Energy Chem., 1971, 5, 238, In original 265. [all data]

Bock, Alt, et al., 1969
Bock, H.; Alt, H.; Seidl, H., d-Orbital effects in silicon-substituted π-electron systems. XV. The color of silyl ketones, J. Am. Chem. Soc., 1969, 91, 355. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Terenin, 1961
Terenin, A., Charge transfer in organic solids, induced by light, Proc. Chem. Soc., London, 1961, 321. [all data]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Vilesov and Terenin, 1957
Vilesov, F.I.; Terenin, A.N., The photoionization of the vapors of certain organic compounds, Dokl. Akad. Nauk SSSR, 1957, 115, 744, In original 539. [all data]

Gal, Geribaldi, et al., 1985
Gal, J.-F.; Geribaldi, S.; Pfister-Guillouzo, G.; Morris, D.G., Basicity of the carbonyl group. Part 12. Correlations between ionization potentials and lewis basicities in aromatic carbonyl compounds, J. Chem. Soc. Perkin Trans. 2, 1985, 103. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Rao, 1975
Rao, C.N.R., Lone-pair ionization bands of chromophores in the photoelectron spectra of organic molecules, Indian J. Chem., 1975, 13, 950. [all data]

Baker, May, et al., 1968
Baker, A.D.; May, D.P.; Turner, D.W., Molecular photoelectron spectroscopy. Part VII. The vertical ionisation potentials of benzene and some of its monosubstituted and 1,4-disubstituted derivatives, J. Chem. Soc. B, 1968, 22. [all data]

Reed and Thornley, 1958
Reed, R.I.; Thornley, M.B., Studies in electron impact methods. Part 5. Acetaldehyde, acrolein, benzaldehyde, and propionaldehyde, J. Chem. Soc. Faraday Trans., 1958, 54, 949. [all data]

Howe and Williams, 1969
Howe, I.; Williams, D.H., Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes, J. Am. Chem. Soc., 1969, 91, 7137. [all data]

Notes

Go To: Top, Gas phase ion energetics data, References

• Symbols used in this document:
  

  AE	Appearance energy
  EA	Electron affinity
  IE (evaluated)	Recommended ionization energy

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