Benzene, 1-methyl-4-nitro-

• Formula: C₇H₇NO₂
• Molecular weight: 137.1360
• IUPAC Standard InChI: InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 Copy

  
• IUPAC Standard InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N Copy
• CAS Registry Number: 99-99-0
• 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.
• Species with the same structure:
  • 4-nitrotoluene
• Other names: Toluene, p-nitro-; p-Methylnitrobenzene; p-Nitrotoluene; PNT; 1-Methyl-4-nitrobenzene; 4-Methylnitrobenzene; 4-Nitrotoluene; 4-Nitrotoluol; NCI-C60537; NSC 9579
• Information on this page:
  • Gas phase thermochemistry data
  • IR Spectrum
  • UV/Visible spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • Gas phase ion energetics data
  • Ion clustering data
  • Mass spectrum (electron ionization)
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
• Options:
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Gas phase thermochemistry data

Go To: Top, IR Spectrum, UV/Visible spectrum, 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 compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

IR Spectrum

Go To: Top, Gas phase thermochemistry data, UV/Visible spectrum, Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

• SOLUTION (10% CCl4 FOR 3800-1300, 10% CS2 FOR 1300-400); DOW KBr FOREPRISM-GRATING $$SPECTRAL CONTAMINATION DUE TO CS2 AROUND 400 CM^-1; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

• gas

UV/Visible 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

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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Kovats' RI, polar column, isothermal

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Normal alkane RI, non-polar column, temperature ramp

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Lee's RI, non-polar column, temperature ramp

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References

Go To: Top, Gas phase thermochemistry data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, Notes

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

Lenchitz, Velicky, et al., 1971
Lenchitz, C.; Velicky, R.W.; Silvestro, G.; Schlosberg, L.P., Thermodynamic properties of several nitrotoluenes, J. Chem. Thermodyn., 1971, 3, 689-692. [all data]

Lang (editor), 1965
Lang (editor), L., Absorption Spectra in the Ultraviolet and Visible Region, 1965, 6, 13. [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Vernon and Suratman, 1983
Vernon, F.; Suratman, J.B., The retention index system applied to alkylbenzenes and monosubstituted derivatives, Chromatographia, 1983, 17, 11, 600-604, https://doi.org/10.1007/BF02261943 . [all data]

Harvey and Wenzel, 2009
Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 2009, 1216, 36, 6417-6423, https://doi.org/10.1016/j.chroma.2009.07.008 . [all data]

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]

Notes

Go To: Top, Gas phase thermochemistry data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, References

• 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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