Benzyl nitrile

• Formula: C₈H₇N
• Molecular weight: 117.1479
• IUPAC Standard InChI: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 Copy

  
• IUPAC Standard InChIKey: SUSQOBVLVYHIEX-UHFFFAOYSA-N Copy
• CAS Registry Number: 140-29-4
• 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: Benzyl cyanide; Benzeneacetonitrile; Acetonitrile, phenyl-; α-Cyanotoluene; α-Tolunitrile; ω-Cyanotoluene; Phenylacetonitrile; 2-Phenylacetonitrile; Toluene, α-cyano-; USAF KF-21; (Cyanomethyl)benzene; Phenyl acetyl nitrile; UN 2470; Phenacetonitrile; 2-Phenylethanenitrile; NSC 118418
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Phase change data
  • Gas phase ion energetics data
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
  • IR Spectrum
  • Mass spectrum (electron ionization)
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Gas phase ion energetics data

Go To: Top, 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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
LL - Sharon G. Lias and Joel F. Liebman

View reactions leading to C₈H₇N⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

C₈H₆N^- +  =

By formula: C₈H₆N^- + H⁺ = C₈H₇N

Gas Chromatography

Go To: Top, Phase change data, Gas phase ion energetics data, References, Notes

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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Kovats' RI, non-polar column, custom temperature program

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Kovats' RI, polar column, temperature ramp

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

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

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Normal alkane RI, non-polar column, isothermal

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Normal alkane RI, non-polar column, temperature ramp

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

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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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References

Go To: Top, 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.

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Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 1991, 39, 7, 1275-1279, https://doi.org/10.1021/jf00007a016 . [all data]

Buttery, Parker, et al., 1981
Buttery, R.G.; Parker, F.D.; Teranishi, R.; Mon, T.R.; Ling, L.C., Volatile components of alfalfa leaf-cutter bee cells, J. Agric. Food Chem., 1981, 29, 5, 955-958, https://doi.org/10.1021/jf00107a017 . [all data]

Pontes, Marques, et al., 2007
Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 2007, 74, 1, 91-103, https://doi.org/10.1016/j.talanta.2007.05.037 . [all data]

Editorial paper, 2005
Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 2005, 16, 5, 12-12. [all data]

Demirci, Demirci, et al., 2003
Demirci, B.; Demirci, F.; Baser, K.H.C., Composition of the essential oil of Cotinus coggygria Scop. from Turkey, Flavour Fragr. J., 2003, 18, 1, 43-44, https://doi.org/10.1002/ffj.1149 . [all data]

Piasenzotto, Gracco, et al., 2003
Piasenzotto, L.; Gracco, L.; Conte, L., Solid phase microextraction (SPME) applied to honey quality control, J. Sci. Food Agric., 2003, 83, 10, 1037-1044, https://doi.org/10.1002/jsfa.1502 . [all data]

Tasdemir, Demirci, et al., 2003
Tasdemir, D.; Demirci, B.; Demirci, F.; Dönmez, A.A.; Baser, K.H.C.; Rüedi, P., Analysis of the Volatile Components of Five Turkish Rhododendron Species by Headspace Solid-Phase Microextraction and GC-MS (HS-SPME-GC-MS), Z. Naturforsch., 2003, 58c, 797-803. [all data]

Notes

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

• Symbols used in this document:
  

  AE	Appearance energy
  IE (evaluated)	Recommended ionization energy
  Tboil	Boiling point
  Tfus	Fusion (melting) point
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions

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