2,4,6-Trimethylbenzonitrile, N-oxide

• Formula: C₁₀H₁₁NO
• Molecular weight: 161.2004
• IUPAC Standard InChI: InChI=1S/C10H11NO/c1-7-4-8(2)10(6-11-12)9(3)5-7/h4-5H,1-3H3 Copy

  
• IUPAC Standard InChIKey: ZILPALOUYKHPKI-UHFFFAOYSA-N Copy
• CAS Registry Number: 2904-57-6
• 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: Benzonitrile, 2,4,6-trimethyl-, N-oxide; Mesitonitrile oxide; Mesitonitrile N-oxide; 2,4,6-Trimethylbenzonitrile oxide
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Mass spectrum (electron ionization)
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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:
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

Ionization energy determinations

IR Spectrum

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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

Gas Phase Spectrum

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Additional Data

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.

Acree, Simirsky, et al., 1992
Acree, W.E., Jr.; Simirsky, V.V.; Kozyro, A.A.; Krasulin, A.P.; Kabo, G.J.; Frenkel, M.L., Thermodynamic properties of organic compounds. 2. Combustion and sublimation enthalpies of 2,4,6-trimethylbenzonitrile N-oxide, J. Chem. Eng. Data, 1992, 37, 131-133. [all data]

Acree, Tucker, et al., 1991
Acree, W.E., Jr.; Tucker, S.A.; Zvaigzne, A.I.; Meng-Yan, Y.; Pilcher, G.; Ribeiro Da Silva, M.D.M., Enthalpies of combustion of 2,4,6-trimethylbenzonitrile, 2,4,6-trimethylbenzonitrile N-oxide,, 2,6-dimethylbenzonitrile, 2,4,6-trimethoxybenzonitrile, and 2,4,6-trimethoxybenzonitrile N-oxide: the dissociation enthalpies of the (N-O) bonds, J. Chem. Thermodyn., 1991, 23, 31-36. [all data]

Bened, Durand, et al., 1982
Bened, A.; Durand, R.; Pioch, D.; Geneste, P.; Declercq, J.-P.; Germain, G.; Rambaud, J.; Roques, R.; Guimon, C.; Pfister-Guillouzo, G., Isoxazolines by cycloadditions of mesitonitrile oxide with benzo[b]thiophene S-oxide and S,S-dioxide. Structural studies, theoretical explanations, and kinetics, J. Org. Chem., 1982, 47, 2461. [all data]

Houk, Caramella, et al., 1977
Houk, K.N.; Caramella, P.; Munchausen, L.L.; Chang, Y.-M.; Battaglia, A.; Sims, J.; Kaufman, D.C., Photoelectron spectra of nitrones and nitrile oxides, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 441. [all data]

Bastide, Maier, et al., 1976
Bastide, J.; Maier, J.P.; Kubota, T., Ionisation energies and electronic structures of the phenyl 1,3-dipoles, J. Electron Spectrosc. Relat. Phenom., 1976, 9, 307. [all data]

Notes

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• Symbols used in this document:
  

  ΔfH°gas

  Enthalpy of formation of gas at standard conditions

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