Acetaldehyde

• Formula: C₂H₄O
• Molecular weight: 44.0526
• IUPAC Standard InChI: InChI=1S/C2H4O/c1-2-3/h2H,1H3 Copy

  
• IUPAC Standard InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N Copy
• CAS Registry Number: 75-07-0
• 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.
• Other names: Acetic aldehyde; Ethanal; Ethyl aldehyde; CH3CHO; Acetaldehyd; Aldehyde acetique; Aldeide acetica; NCI-C56326; Octowy aldehyd; Acetylaldehyde; Rcra waste number U001; UN 1089; NSC 7594
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• 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
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Henry's Law data
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Vibrational and/or electronic energy levels
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
• Options:
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Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data)
• 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

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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Enthalpy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Enthalpy of fusion

Entropy of fusion

Entropy of fusion

Enthalpy of phase transition

Entropy of phase transition

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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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

C₂H₃O^- +  =

By formula: C₂H₃O^- + H⁺ = C₂H₄O

C₂H₅O⁺ +  = (C₂H₅O⁺ • )

By formula: C₂H₅O⁺ + C₂H₄O = (C₂H₅O⁺ • C₂H₄O)

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

C₂H₇O⁺ +  = (C₂H₇O⁺ • )

By formula: C₂H₇O⁺ + C₂H₄O = (C₂H₇O⁺ • C₂H₄O)

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

C₂H₅O⁺ +  = (C₂H₅O⁺ • )

By formula: C₂H₅O⁺ + C₂H₄O = (C₂H₅O⁺ • C₂H₄O)

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

C₂H₃O^- +  =

By formula: C₂H₃O^- + H⁺ = C₂H₄O

 +  = ( • )

By formula: Cl^- + C₂H₄O = (Cl^- • C₂H₄O)

 +  = ( • )

By formula: C₂H₃O₂^- + C₂H₄O = (C₂H₃O₂^- • C₂H₄O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

 +  =

By formula: H₂ + C₂H₄O = C₂H₆O

(C₂H₅O^- • 4294967295) +  = C₂H₅O^-

By formula: (C₂H₅O^- • 4294967295C₂H₄O) + C₂H₄O = C₂H₅O^-

 +  = ( • )

By formula: NO^- + C₂H₄O = (NO^- • C₂H₄O)

 +  = ( • )

By formula: Li⁺ + C₂H₄O = (Li⁺ • C₂H₄O)

3 =

By formula: 3C₂H₄O = C₆H₁₂O₃

 +  = ( • )

By formula: Mg⁺ + C₂H₄O = (Mg⁺ • C₂H₄O)

 +  = 2 + 

By formula: C₄H₁₀O₂ + H₂O = 2CH₄O + C₂H₄O

 +  = 2 + 

By formula: C₄H₁₀O₂ + H₂O = 2CH₄O + C₂H₄O

 +  = 2 + 

By formula: C₄H₁₀O₂ + H₂O = 2CH₄O + C₂H₄O

2 +  =  + 

By formula: 2CH₄O + C₂H₄O = C₄H₁₀O₂ + H₂O

 +  =  + 

By formula: C₂H₄O + I₂ = HI + C₂H₃IO

 +  =  + 

By formula: H₂O + C₈H₁₀N₂ = C₆H₈N₂ + C₂H₄O

= 3

By formula: C₆H₁₂O₃ = 3C₂H₄O

 +  = ( • )

By formula: Na⁺ + C₂H₄O = (Na⁺ • C₂H₄O)

 +  = ( • )

By formula: Ag⁺ + C₂H₄O = (Ag⁺ • C₂H₄O)

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 C₂H₄O⁺ (ion structure unspecified)

Electron affinity determinations

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

C₂H₃O^- +  =

By formula: C₂H₃O^- + H⁺ = C₂H₄O

C₂H₃O^- +  =

By formula: C₂H₃O^- + H⁺ = C₂H₄O

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 as indicated in comments:
RCD - Robert C. Dunbar
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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: Ag⁺ + C₂H₄O = (Ag⁺ • C₂H₄O)

 +  = ( • )

By formula: C₂H₃O₂^- + C₂H₄O = (C₂H₃O₂^- • C₂H₄O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

C₂H₅O⁺ +  = (C₂H₅O⁺ • )

By formula: C₂H₅O⁺ + C₂H₄O = (C₂H₅O⁺ • C₂H₄O)

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

C₂H₅O⁺ +  = (C₂H₅O⁺ • )

By formula: C₂H₅O⁺ + C₂H₄O = (C₂H₅O⁺ • C₂H₄O)

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

(C₂H₅O^- • 4294967295) +  = C₂H₅O^-

By formula: (C₂H₅O^- • 4294967295C₂H₄O) + C₂H₄O = C₂H₅O^-

C₂H₇O⁺ +  = (C₂H₇O⁺ • )

By formula: C₂H₇O⁺ + C₂H₄O = (C₂H₇O⁺ • C₂H₄O)

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

 +  = ( • )

By formula: Cl^- + C₂H₄O = (Cl^- • C₂H₄O)

 +  = ( • )

By formula: Li⁺ + C₂H₄O = (Li⁺ • C₂H₄O)

 +  = ( • )

By formula: Mg⁺ + C₂H₄O = (Mg⁺ • C₂H₄O)

 +  = ( • )

By formula: NO^- + C₂H₄O = (NO^- • C₂H₄O)

 +  = ( • )

By formula: Na⁺ + C₂H₄O = (Na⁺ • C₂H₄O)

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution
• GAS (180 mmHg PRESSURE); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution
• SOLUTION (10% CCl4 FOR 2.6-7.5, 10% CS2 FOR 7.5-22); DOW KBr FOREPRISM-GRATING $$SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1550 CM^-1 HAS BEEN SUBTRACTED; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution

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, 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, 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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Gas Chromatography, Notes

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

Wiberg, Crocker, et al., 1991
Wiberg, K.B.; Crocker, L.S.; Morgan, K.M., Thermochemical studies of carbonyl compounds. 5. Enthalpies of reduction of carbonyl groups, J. Am. Chem. Soc., 1991, 113, 3447-3450. [all data]

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Pitzer K.S., 1949
Pitzer K.S., Jr., Thermodynamics and vibrational spectrum of acetaldehyde, J. Am. Chem. Soc., 1949, 71, 2842-2844. [all data]

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Coleman C.F., The heat capacity of organic vapors. V. Acetaldehyde, J. Am. Chem. Soc., 1949, 71, 2839-2841. [all data]

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Connor, A.Z.; Elving, P.J.; Steingiser, S., Specific heat of acetaldehyde and acetaldehyde dibutyl acetal, J. Am. Chem. Soc., 1947, 69, 1532. [all data]

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Verevkin, Krasnykh, et al., 2003
Verevkin, Sergey P.; Krasnykh, Eugen L.; Vasiltsova, Tatiana V.; Koutek, Bohumir; Doubsky, Jan; Heintz, Andreas, Vapor pressures and enthalpies of vaporization of a series of the linear aliphatic aldehydes, Fluid Phase Equilibria, 2003, 206, 1-2, 331-339, https://doi.org/10.1016/S0378-3812(03)00035-9 . [all data]

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Coles, K.F.; Popper, Felix, Vapor-Liquid Equilibria. Ethylene Oxide - Acetaldehyde and Ethylene Oxide - Water Systems, Ind. Eng. Chem., 1950, 42, 7, 1434-1438, https://doi.org/10.1021/ie50487a046 . [all data]

Coleman and DeVries, 1949
Coleman, C.F.; DeVries, T., The heat capacity of organic vapors. V. Acetaldehyde, J. Am. Chem. Soc., 1949, 71, 2839-28. [all data]

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Mead, R.D.; Lykke, K.R.; Lineberger, W.C.; Marks, J.; Brauman, J.I., Spectroscopy and Dynamics of the Dipole-Bound State of Acetaldehyde Enolate., J. Chem. Phys., 1984, 81, 11, 4883., https://doi.org/10.1063/1.447515 . [all data]

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Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Holmes and Lossing, 1982
Holmes, J.L.; Lossing, F.P., Heats of formation of the ionic and neutral enols of acetaldehyde and acetone, J. Am. Chem. Soc., 1982, 104, 2648. [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

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Larson, J.W.; McMahon, T.B., Formation, Thermochemistry, and Relative Stabilities of Proton - Bound dimers of Oxygen n - Donor Bases from Ion Cyclotron Resonance Solvent - Exchange Equilibria Measurements, J. Am. Chem. Soc., 1982, 104, 23, 6255, https://doi.org/10.1021/ja00387a016 . [all data]

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Grimsrud, E.P.; Kebarle, P., Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding, J. Am. Chem. Soc., 1973, 95, 24, 7939, https://doi.org/10.1021/ja00805a002 . [all data]

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Meot-ner, M., Ionic Hydrogen Bond and Ion Solvation. ₆. Interaction Energies of the Acetate Ion with Organic Molecules. Comparison of CH₃COO^- with Cl^-, CN^-, and SH^-, J. Am. Chem. Soc., 1988, 110, 12, 3854, https://doi.org/10.1021/ja00220a022 . [all data]

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Notes

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, Gas Chromatography, References

• Symbols used in this document:
  

  AE	Appearance energy
  Cp,gas	Constant pressure heat capacity of gas
  Cp,liquid	Constant pressure heat capacity of liquid
  EA	Electron affinity
  IE (evaluated)	Recommended ionization energy
  S°liquid	Entropy of liquid at standard conditions
  Tboil	Boiling point
  Tc	Critical temperature
  Tfus	Fusion (melting) point
  ΔHtrs	Enthalpy of phase transition
  ΔStrs	Entropy of phase transition
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔfusH	Enthalpy of fusion
  ΔfusS	Entropy of fusion
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions
  ρc	Critical density

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