Benzene, 1-propynyl-

• Formula: C₉H₈
• Molecular weight: 116.1598
• IUPAC Standard InChI: InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3 Copy

  
• IUPAC Standard InChIKey: GHUURDQYRGVEHX-UHFFFAOYSA-N Copy
• CAS Registry Number: 673-32-5
• 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: Methylphenylacetylene; Phenylmethylacetylene; 1-Methyl-2-phenylacetylene; 1-Phenyl-1-propyne; 1-Phenylpropyne; 1-Propynylbenzene; 1-Phenylpropyne-1; Methylphenylethyne; Propyne, 1-phenyl-; prop-1-ynylbenzene
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Phase change data
  • Reaction thermochemistry data
  • IR Spectrum
  • Mass spectrum (electron ionization)
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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

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

View reactions leading to C₉H₈⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

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

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

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Normal alkane RI, non-polar column, custom temperature program

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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

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

Davis, Allinger, et al., 1985
Davis, H.E.; Allinger, N.L.; Rogers, D.W., Enthalpies of hydrogenation of phenylalkynes: indirect determination of the enthalpy of formation of diphenylcyclopropenone, J. Org. Chem., 1985, 50, 3601-3604. [all data]

Elbel, Lienert, et al., 1981
Elbel, S.; Lienert, K.; Krebs, A.; tom Dieck, H., Phenylethin - mustersonde fur substituenteneffekte, Liebigs Ann. Chem., 1981, 1785. [all data]

Carlier and Mouvier, 1979
Carlier, P.; Mouvier, G., Etude par spectrometrie de photoelectrons de la structure electronique des phenyl-alcynes conjugues, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 169-181. [all data]

Griebel, Hohlneicher, et al., 1974
Griebel, R.; Hohlneicher, G.; Dorr, F., A photoelectron spectroscopic study of benzonitrile, ethynylbenzene and some of its substituted derivatives, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 185. [all data]

Schwarz and Bohlmann, 1973
Schwarz, H.; Bohlmann, F., Elektronenstossinduzierte fragmentierung von acetylenverbindungen. VI. Struktur und bildungsenthalpie der ionen [C₁₁H₉]⁺ und [C₉H₇]⁺, Org. Mass Spectrom., 1973, 7, 395. [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Luo and Agnew, 2001
Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 2001, 22, 9, 1091-1103, https://doi.org/10.1080/09593332208618220 . [all data]

Zenkevich, 1995
Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 1995, 50, 10, 1048-1056. [all data]

Shao, Wang, et al., 2006
Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 2006, 44, 3, 141-147, https://doi.org/10.1093/chromsci/44.3.141 . [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]

Aracil, Font, et al., 2005
Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 2005, 74, 1-2, 465-478, https://doi.org/10.1016/j.jaap.2004.09.008 . [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

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