Benzene, 1-methyl-4-(methylsulfonyl)-

• Formula: C₈H₁₀O₂S
• Molecular weight: 170.229
• IUPAC Standard InChI: InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3 Copy

  
• IUPAC Standard InChIKey: YYDNBUBMBZRNQQ-UHFFFAOYSA-N Copy
• CAS Registry Number: 3185-99-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Sulfone, methyl p-tolyl; p-Tolyl methyl sulfone; Methyl p-tolyl sulfone; 1-Methyl-4-(methyl-sulphonyl)benzene; Methyl p-tolyl sulphone; Methyl 4-tolyl sulfone; 1-Methansulfonyl-4-methylbenzene; (p-Tolylsulfonyl)methane; NSC 2722; NSC 29038; p-(methylsulphonyl)toluene
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• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
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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

Condensed 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

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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Reaction 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 as indicated in comments:
B - John E. Bartmess
RCD - Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C₈H₉O₂S^- +  =

By formula: C₈H₉O₂S^- + H⁺ = C₈H₁₀O₂S

 +  = ( • )

By formula: Li⁺ + C₈H₁₀O₂S = (Li⁺ • C₈H₁₀O₂S)

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 by: John E. Bartmess

De-protonation reactions

C₈H₉O₂S^- +  =

By formula: C₈H₉O₂S^- + H⁺ = C₈H₁₀O₂S

Ion clustering 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: Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

 +  = ( • )

By formula: Li⁺ + C₈H₁₀O₂S = (Li⁺ • C₈H₁₀O₂S)

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

Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Notes

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

Mackle and O'Hare, 1961
Mackle, H.; O'Hare, P.A.G., Studies in the thermochemistry of sulphones. Part 6 - Heats of combustion, fusion, vaporization and atomization of six aromatic and two allylic sulphones, Trans. Faraday Soc., 1961, 57, 1521-1526. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D., The Nature and Analysis of Substituent Effects, Prog. Phys. Org. Chem., 1987, 16, 1. [all data]

Buncel, Decouzon, et al., 1997
Buncel, E.; Decouzon, M.; Formento, A.; Gal, J.-F.; Herreros, M.; Li, L.; Maria, P.-C., Lithium-Cation and Proton Affinities of Sulfoxides and Sulfones: A Fourier Transform Ion Cyclotron Resonance Study, J. Am. Soc. Mass Spectrom., 1997, 8, 3, 262, https://doi.org/10.1016/S1044-0305(96)00255-3 . [all data]

Notes

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• Symbols used in this document:
  

  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔvapH°	Enthalpy of vaporization at standard conditions

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