Acetic acid, methyl ester

• Formula: C₃H₆O₂
• Molecular weight: 74.0785
• IUPAC Standard InChI: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 Copy

  
• IUPAC Standard InChIKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N Copy
• CAS Registry Number: 79-20-9
• 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: Methyl acetate; Devoton; Tereton; CH3COOCH3; Methyl ethanoate; Acetate de methyle; Methyl acetic ester; Methylacetaat; Methylacetat; Methyle (acetate de); Methylester kiseliny octove; Metile (acetato di); Ethyl ester of monoacetic acid; UN 1231; Methyl ester of acetic acid; NSC 405071
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Henry's Law data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Vibrational and/or electronic energy levels
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
• Options:
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• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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

C₃H₇O₂⁺ +  = (C₃H₇O₂⁺ • )

By formula: C₃H₇O₂⁺ + C₃H₆O₂ = (C₃H₇O₂⁺ • C₃H₆O₂)

Bond type: Hydrogen bonds of the type OH-O between organics

C₃H₅O₂^- +  =

By formula: C₃H₅O₂^- + H⁺ = C₃H₆O₂

C₃H₉Sn⁺ +  = (C₃H₉Sn⁺ • )

By formula: C₃H₉Sn⁺ + C₃H₆O₂ = (C₃H₉Sn⁺ • C₃H₆O₂)

Free energy of reaction

 +  = 2 + 

By formula: C₅H₁₂O₃ + H₂O = 2CH₄O + C₃H₆O₂

CH₆N⁺ +  = (CH₆N⁺ • )

By formula: CH₆N⁺ + C₃H₆O₂ = (CH₆N⁺ • C₃H₆O₂)

Bond type: Hydrogen bonds of the type NH+-O between organics

 +  = ( • )

By formula: NO^- + C₃H₆O₂ = (NO^- • C₃H₆O₂)

 +  = ( • )

By formula: Li⁺ + C₃H₆O₂ = (Li⁺ • C₃H₆O₂)

 +  = ( • )

By formula: Na⁺ + C₃H₆O₂ = (Na⁺ • C₃H₆O₂)

Free energy of reaction

 +  =  + 

By formula: H₂O + C₃H₆O₂ = C₂H₄O₂ + CH₄O

 +  =

By formula: C₂H₂O + CH₄O = C₃H₆O₂

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 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

View reactions leading to C₃H₆O₂⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

C₃H₅O₂^- +  =

By formula: C₃H₅O₂^- + H⁺ = C₃H₆O₂

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, non-polar column, temperature ramp

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

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Kovats' RI, polar column, isothermal

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Kovats' RI, polar column, temperature ramp

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Kovats' RI, polar column, custom temperature program

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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, isothermal

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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, Gas phase thermochemistry data, Reaction thermochemistry 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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Notes

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References

• Symbols used in this document:
  

  AE	Appearance energy
  Cp,gas	Constant pressure heat capacity of gas
  IE (evaluated)	Recommended ionization energy
  T	Temperature
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions

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