2,3-Butanedione

• Formula: C₄H₆O₂
• Molecular weight: 86.0892
• IUPAC Standard InChI: InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 Copy

  
• IUPAC Standard InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N Copy
• CAS Registry Number: 431-03-8
• 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:
  • 2,3-Butanedione
• Other names: Biacetyl; Butane-2,3-dione; Butanedione; Diacetyl; Dimethyl diketone; Dimethyl glyoxal; 2,3-Butadione; 2,3-Diketobutane; (CH3CO)2; Glyoxal, dimethyl-; Butadione; UN 2346; 2,3-Dioxobutane; 2,3-Butandione; Buta-2,3-dione; Butan-2,3-dione; NSC 8750; butane-2,3-dione (diacetyl); 2,3-butanedione (diacetal); 2,3-butanedione (diacetyl); Butan-2,3-dione (diacetyl); Butanedione (diacetyl); 2,3 Butandione (Diacetyl); 2,3-butanodione
• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Henry's Law data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Gas phase ion energetics data
  • Gas Chromatography
• Data at other public NIST sites:
  • Computational Chemistry Comparison and Benchmark Database
  • Gas Phase Kinetics Database
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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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

Antoine Equation Parameters

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

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Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

• LIQUID (NEAT); PERKIN-ELMER 521 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution

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

• gas; HP-GC/MS/IRD

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, Henry's Law 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.

Nicholson, Szwarc, et al., 1954
Nicholson, G.R.; Szwarc, M.; Taylor, J.W., The heats of formation of diacetyl and of benzyl methyl ketone in the vapour phase, J. Chem. Soc., 1954, 2767-2769. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Othmer, 1943
Othmer, D.F., Composition of vapors from boiling binary solutions, Ind. Eng. Chem., 1943, 35, 614-20. [all data]

Sabatier and Mailhe, 1909
Sabatier, P.; Mailhe, A., New Applications of the General Method of Hydrogenation with Various Metals, Ann. Chim. Phys., 1909, 16, 70. [all data]

Sabatier and Mailhe, 1907
Sabatier, P.; Mailhe, A., The Direct Hydrogenation of Methyl Diketones, C. R. Hebd. Seances Acad. Sci., 1907, 144, 1086. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Neely and Hall, 1972
Neely, William C.; Hall, Terry D., Vapor pressure of biacetyl, J. Chem. Eng. Data, 1972, 17, 3, 294-295, https://doi.org/10.1021/je60054a010 . [all data]

Nicholson, Szwarc, et al., 1954, 2
Nicholson, G.R.; Szwarc, M.; Taylor, J. Watson, The heats of formation of diacetyl and of benzyl methyl ketone in the vapour phase, J. Chem. Soc., 1954, 2767, https://doi.org/10.1039/jr9540002767 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  Tboil	Boiling point
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  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
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions

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