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
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Ion clustering 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

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

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.

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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