Acetone

• Formula: C₃H₆O
• Molecular weight: 58.0791
• IUPAC Standard InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3 Copy

  
• IUPAC Standard InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N Copy
• CAS Registry Number: 67-64-1
• 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.
• Isotopologues:
  • Acetone-D6
• Other names: 2-Propanone; β-Ketopropane; Dimethyl ketone; Dimethylformaldehyde; Methyl ketone; Propanone; Pyroacetic ether; (CH3)2CO; Dimethylketal; Ketone propane; Ketone, dimethyl-; Chevron acetone; Rcra waste number U002; UN 1090; Sasetone; Propan-2-one; NSC 135802
• 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 (reactions 1 to 50)
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data: reactions 51 to 85
  • Henry's Law data
  • Gas phase ion energetics data
  • Ion clustering data
  • UV/Visible spectrum
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
  • X-ray Photoelectron Spectroscopy Database, version 5.0
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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

Constant pressure heat capacity of solid

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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
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

Reduced pressure boiling point

Enthalpy of vaporization

Enthalpy of vaporization

Δ_vapH = A exp(-βT_r) (1 − T_r)^β
    Δ_vapH = Enthalpy of vaporization (at saturation pressure) (kJ/mol)
    T_r = reduced temperature (T / T_c)

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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

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
RCD - Robert C. Dunbar
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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.

Reactions 1 to 50

 +  = ( • )

By formula: Cl^- + C₃H₆O = (Cl^- • C₃H₆O)

C₃H₇O⁺ +  = (C₃H₇O⁺ • )

By formula: C₃H₇O⁺ + C₃H₆O = (C₃H₇O⁺ • C₃H₆O)

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

C₃H₇O₂⁺ +  = (C₃H₇O₂⁺ • )

By formula: C₃H₇O₂⁺ + C₃H₆O = (C₃H₇O₂⁺ • C₃H₆O)

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

C₄H₉O⁺ +  = (C₄H₉O⁺ • )

By formula: C₄H₉O⁺ + C₃H₆O = (C₄H₉O⁺ • C₃H₆O)

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

C₄H₉O⁺ +  = (C₄H₉O⁺ • )

By formula: C₄H₉O⁺ + C₃H₆O = (C₄H₉O⁺ • C₃H₆O)

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

C₅H₁₁O⁺ +  = (C₅H₁₁O⁺ • )

By formula: C₅H₁₁O⁺ + C₃H₆O = (C₅H₁₁O⁺ • C₃H₆O)

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

C₃H₅O^- +  =

By formula: C₃H₅O^- + H⁺ = C₃H₆O

C₃H₉Si⁺ +  = (C₃H₉Si⁺ • )

By formula: C₃H₉Si⁺ + C₃H₆O = (C₃H₉Si⁺ • C₃H₆O)

Free energy of reaction

 +  = ( • )

By formula: Na⁺ + C₃H₆O = (Na⁺ • C₃H₆O)

Free energy of reaction

( • ) +  = ( • 2)

By formula: (Cu⁺ • C₃H₆O) + C₃H₆O = (Cu⁺ • 2C₃H₆O)

 +  = ( • )

By formula: Cu⁺ + C₃H₆O = (Cu⁺ • C₃H₆O)

 +  = 2 + 

By formula: H₂O + C₅H₁₂O₂ = 2CH₄O + C₃H₆O

C₃H₉Sn⁺ +  = (C₃H₉Sn⁺ • )

By formula: C₃H₉Sn⁺ + C₃H₆O = (C₃H₉Sn⁺ • C₃H₆O)

( • 4) +  = ( • 5)

By formula: (H₄N⁺ • 4C₃H₆O) + C₃H₆O = (H₄N⁺ • 5C₃H₆O)

Free energy of reaction

CN^- +  = (CN^- • )

By formula: CN^- + C₃H₆O = (CN^- • C₃H₆O)

( • 2) +  = ( • 3)

By formula: (Cl^- • 2C₃H₆O) + C₃H₆O = (Cl^- • 3C₃H₆O)

 +  =

By formula: H₂ + C₃H₆O = C₃H₈O

 +  = ( • )

By formula: C₂H₃O₂^- + C₃H₆O = (C₂H₃O₂^- • C₃H₆O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

( • ) +  = ( • 2)

By formula: (Cl^- • C₃H₆O) + C₃H₆O = (Cl^- • 2C₃H₆O)

C₆H₅NO₂^- +  = (C₆H₅NO₂^- • )

By formula: C₆H₅NO₂^- + C₃H₆O = (C₆H₅NO₂^- • C₃H₆O)

 +  = ( • )

By formula: NO₂^- + C₃H₆O = (NO₂^- • C₃H₆O)

(CAS Reg. No. 15520-32-8 • 4294967295) +  = CAS Reg. No. 15520-32-8

By formula: (CAS Reg. No. 15520-32-8 • 4294967295C₃H₆O) + C₃H₆O = CAS Reg. No. 15520-32-8

 +  = ( • )

By formula: C₅H₅^- + C₃H₆O = (C₅H₅^- • C₃H₆O)

 +  = ( • )

By formula: C₄H₄N^- + C₃H₆O = (C₄H₄N^- • C₃H₆O)

( • 2) +  = ( • 3)

By formula: (K⁺ • 2C₃H₆O) + C₃H₆O = (K⁺ • 3C₃H₆O)

Free energy of reaction

(C₃H₇O⁺ • 2) +  = (C₃H₇O⁺ • 3)

By formula: (C₃H₇O⁺ • 2C₃H₆O) + C₃H₆O = (C₃H₇O⁺ • 3C₃H₆O)

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

(C₃H₇O⁺ • ) +  = (C₃H₇O⁺ • 2)

By formula: (C₃H₇O⁺ • C₃H₆O) + C₃H₆O = (C₃H₇O⁺ • 2C₃H₆O)

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

( • ) +  = ( • 2)

By formula: (C₂H₃O₂^- • C₃H₆O) + C₃H₆O = (C₂H₃O₂^- • 2C₃H₆O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

CH₆N⁺ +  = (CH₆N⁺ • )

By formula: CH₆N⁺ + C₃H₆O = (CH₆N⁺ • C₃H₆O)

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

C₃H₅O^- +  = (C₃H₅O^- • )

By formula: C₃H₅O^- + C₃H₆O = (C₃H₅O^- • C₃H₆O)

( • ) +  = ( • 2)

By formula: (Al⁺ • C₃H₆O) + C₃H₆O = (Al⁺ • 2C₃H₆O)

 +  = ( • )

By formula: NO^- + C₃H₆O = (NO^- • C₃H₆O)

 +  = ( • )

By formula: K⁺ + C₃H₆O = (K⁺ • C₃H₆O)

( • 2) +  = ( • 3)

By formula: (Na⁺ • 2C₃H₆O) + C₃H₆O = (Na⁺ • 3C₃H₆O)

( • 3) +  = ( • 4)

By formula: (Na⁺ • 3C₃H₆O) + C₃H₆O = (Na⁺ • 4C₃H₆O)

( • ) +  = ( • 2)

By formula: (Na⁺ • C₃H₆O) + C₃H₆O = (Na⁺ • 2C₃H₆O)

( • 2) +  = ( • 3)

By formula: (H₄N⁺ • 2C₃H₆O) + C₃H₆O = (H₄N⁺ • 3C₃H₆O)

( • 3) +  = ( • 4)

By formula: (H₄N⁺ • 3C₃H₆O) + C₃H₆O = (H₄N⁺ • 4C₃H₆O)

( • ) +  = ( • 2)

By formula: (H₄N⁺ • C₃H₆O) + C₃H₆O = (H₄N⁺ • 2C₃H₆O)

( • ) +  = ( • 2)

By formula: (C₄H₄N^- • C₃H₆O) + C₃H₆O = (C₄H₄N^- • 2C₃H₆O)

( • ) +  = ( • 2)

By formula: (C₅H₅^- • C₃H₆O) + C₃H₆O = (C₅H₅^- • 2C₃H₆O)

 +  = ( • )

By formula: H₄N⁺ + C₃H₆O = (H₄N⁺ • C₃H₆O)

 +  = ( • )

By formula: Li⁺ + C₃H₆O = (Li⁺ • C₃H₆O)

C₂H₇OS⁺ +  = (C₂H₇OS⁺ • )

By formula: C₂H₇OS⁺ + C₃H₆O = (C₂H₇OS⁺ • C₃H₆O)

( • ) +  = ( • 2)

By formula: (K⁺ • C₃H₆O) + C₃H₆O = (K⁺ • 2C₃H₆O)

=  + 

By formula: C₃H₈O = H₂ + C₃H₆O

 +  = ( • )

By formula: Mg⁺ + C₃H₆O = (Mg⁺ • C₃H₆O)

 +  =  + 

By formula: HBr + C₃H₅BrO = C₃H₆O + Br₂

 +  =

By formula: C₂H₂Cl₂OS + C₃H₆O = C₅H₈Cl₂O₂S

 +  =

By formula: C₂H₄OS + C₃H₆O = C₅H₁₀O₂S

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 (VAPOR); PERKIN-ELMER 21 (GRATING); DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution
• SOLUTION (10% IN CCl4 FOR 3800-1300, 10% IN CS2 FOR 1300-420 CM^-1); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution
• SOLUTION (10% IN CCl4 FOR 4000-1330 CM^-1, 10% IN CS2 FOR 1330-600 CM^-1); BECKMAN IR-7 (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

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty

• gas; IFS66V (Bruker); 3-Term B-H Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
• gas; IFS66V (Bruker); Boxcar Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
• gas; IFS66V (Bruker); Happ Genzel Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
• gas; IFS66V (Bruker); NB Strong Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
• gas; IFS66V (Bruker); Triangular Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution

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

Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   C_2ν     Symmetry Number σ = 2

Source: Shimanouchi, 1972

Notes

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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]

Chao and Zwolinski, 1976
Chao, J.; Zwolinski, B.J., Ideal gas thermodynamic properties of propanone and 2-butanone, J. Phys. Chem. Ref. Data, 1976, 5, 319-328. [all data]

Buckley and Herington, 1965
Buckley, E.; Herington, E.F.G., Equilibria in some secondary alcohol + hydrogen + ketone systems, Trans. Faraday Soc., 1965, 61, 1618-1625. [all data]

Pennington and Kobe, 1957
Pennington, R.E.; Kobe, K.A., The thermodynamic properties of acetone, J. Am. Chem. Soc., 1957, 79, 300-305. [all data]

Miles and Hunt, 1941
Miles, C.B.; Hunt, H., Heats of combustion. I. The heat of combustion of acetone, J. Phys. Chem., 1941, 45, 1346-1359. [all data]

Chao J., 1986
Chao J., Thermodynamic properties of key organic oxygen compounds in the carbon range C1 to C4. Part 2. Ideal gas properties, J. Phys. Chem. Ref. Data, 1986, 15, 1369-1436. [all data]

Pennington R.E., 1957
Pennington R.E., The thermodynamic properties of acetone, J. Am. Chem. Soc., 1957, 79, 300-305. [all data]

Chao J., 1976
Chao J., Ideal gas thermodynamic properties of propanone and 2-butanone, J. Phys. Chem. Ref. Data, 1976, 5, 319-328. [all data]

Vilcu R., 1975
Vilcu R., Determination of heat capacities of some alcohols and ketones in vapor phase, Rev. Roum. Chim., 1975, 20, 603-609. [all data]

Kabo G.J., 1995
Kabo G.J., Thermodynamic properties, conformation, and phase transitions of cyclopentanol, J. Chem. Thermodyn., 1995, 27, 953-967. [all data]

Bennewitz K., 1938
Bennewitz K., Molar heats of vapor organic compounds, Z. Phys. Chem. (Leipzig), 1938, B39, 126-144. [all data]

Collins B.T., 1949
Collins B.T., The heat capacity of organic vapors. VI. Acetone, J. Am. Chem. Soc., 1949, 71, 2929-2930. [all data]

Guinchant, 1918
Guinchant, M.J., Etude sur la fonction acide dans les derives metheniques et methiniques, Ann. Chem., 1918, 10, 30-84. [all data]

Emery and Benedict, 1911
Emery, A.G.; Benedict, F.G., The heat of combustion of compounds of physiological importance, Am. J. Physiol., 1911, 28, 301-307. [all data]

Kelley, 1929
Kelley, K.K., The heats capacities of isopropyl alcohol and acetone from 16 to 298 °K and the corresponding entropies and free energies, J. Am. Chem. Soc., 1929, 51, 1145-1150. [all data]

Parks, Kelley, et al., 1929
Parks, G.S.; Kelley, K.K.; Huffman, H.M., Thermal data on organic compounds. V. A revision of the entropies and free energies of nineteen organic compounds, J. Am. Chem. Soc., 1929, 51, 1969-1973. [all data]

Parks and Kelley, 1928
Parks, G.S.; Kelley, K.K., The application of the third law of thermodynamics to some organic reactions, J. Phys. Chem., 1928, 32, 734-750. [all data]

Parks and Kelley, 1925
Parks, G.S.; Kelley, K.K., Thermal data on organic compounds. II. The heat capacities of five organic compounds. The entropies and free energies of some homologous series of aliphatic compounds, J. Am. Chem. Soc., 1925, 47, 2089-2097. [all data]

Malhotra and Woolf, 1991
Malhotra, R.; Woolf, L.A., Thermodynamic properties of propanone (acetone) at temperatures from 278 K to 323 K and pressures up to 400 Mpa, J. Chem. Thermodynam., 1991, 23, 867-876. [all data]

Costas, Yao, et al., 1989
Costas, M.; Yao, Z.; Patterson, D., Complex formation and self-association in ternary mixtures, J. Chem. Soc., Faraday Trans., 1989, 1 85(8), 2211-2227. [all data]

Petrov, Peshekhodov, et al., 1989
Petrov, A.N.; Peshekhodov, P.B.; Al'per, G.A., Heat capacity of non-aqueous solutions of non-electrolyts with N,N-dimethylformamide as a base, Sbornik Nauch. Trud., Termodin. Rast. neelect., Ivanovo, Inst. nevod. rast., 1989, Akad. [all data]

Al'per, Peshekhodov, et al., 1986
Al'per, G.A.; Peshekhodov, P.B.; Nikiforov, M.Yu.; Petrov, A.N.; Krestov, G.A., Specific heats and features of the intermolecular interactions in the system chloroform-acetone, Zhur. Obshchei Khim., 1986, 56(8), 1688-1691. [all data]

Costas and Patterson, 1985
Costas, M.; Patterson, D., Heat capacities of water + organic-solvent mixtures, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 2381-2398. [all data]

Costas and Patterson, 1985, 2
Costas, M.; Patterson, D., Self-association of alcohols in inert solvents, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 635-654. [all data]

Saluja, Peacock, et al., 1979
Saluja, P.P.S.; Peacock, L.A.; Fuchs, R., Enthalpies of interaction of aliphatic ketones with polar and nonpolar solvents, J. Am. Chem. Soc., 1979, 101, 1958-1962. [all data]

Deshpande and Bhatagadde, 1971
Deshpande, D.D.; Bhatagadde, L.G., Heat capacities at constant volume, free volumes, and rotational freedom in some liquids, Aust. J. Chem., 1971, 24, 1817-1822. [all data]

Rastorguev and Ganiev, 1967
Rastorguev, Yu.L.; Ganiev, Yu.A., Study of the heat capacity of selected solvents, Izv. Vyssh. Uchebn. Zaved. Neft Gaz. 10, 1967, No.1, 79-82. [all data]

Low and Moelwyn-Hughes, 1962
Low, D.I.R.; Moelwyn-Hughes, E.A., The heat capacities of acetone, methyl iodide and mixtures thereof in the liquid state, Proc. Roy. Soc. (London), 1962, A267, 384-394. [all data]

Staveley, Tupman, et al., 1955
Staveley, L.A.K.; Tupman, W.I.; Hart, K.R., Some thermodynamice properties of the systems benzene + ethylene dichloride, benzene + carbon tetrachloride, acetone + chloroform, and acetone + carbon disulphide, Trans. Faraday Soc., 1955, 51, 323-342. [all data]

Phillip, 1939
Phillip, N.M., Adiabatic and isothermal compressibilities of liquids, Proc. Indian Acad. Sci., 1939, A9, 109-120. [all data]

Trew and Watkins, 1933
Trew, V.C.G.; Watkins, G.M.C., Some physical properties of mixtures of certain organic liquids, Trans. Faraday Soc., 1933, 29, 1310-1318. [all data]

Trew, 1932
Trew, V.C.G., Physical properties of mixtures of acetone and bromoform, Trans. Faraday Soc., 1932, 28, 509-514. [all data]

Mitsukuri and Hara, 1929
Mitsukuri, S.; Hara, K., Specific heats of acetone, methyl-, ethyl-, and n-propyl-alcohols at low temperatures, Bull. Chem. Soc. Japan, 1929, 4, 77-81. [all data]

Williams and Daniels, 1925
Williams, J.W.; Daniels, F., The specific heats of binary mixtures, J. Am. Chem. Soc., 1925, 47, 1490-1503. [all data]

Bramley, 1916
Bramley, A., The study of binary mixtures. Part IV. Heats of reaction and specific heats, J. Chem. Soc. (London), 1916, 109, 496-515. [all data]

von Reis, 1881
von Reis, M.A., Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht, Ann. Physik [3], 1881, 13, 447-464. [all data]

Maass and Walbauer, 1925
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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References

• Symbols used in this document:
  

  Cp,gas	Constant pressure heat capacity of gas
  Cp,liquid	Constant pressure heat capacity of liquid
  Cp,solid	Constant pressure heat capacity of solid
  Pc	Critical pressure
  S°liquid	Entropy of liquid at standard conditions
  T	Temperature
  Tboil	Boiling point
  Tc	Critical temperature
  Tfus	Fusion (melting) point
  Ttriple	Triple point temperature
  ΔcH°gas	Enthalpy of combustion of gas at standard conditions
  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
  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

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