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:
  • Ion clustering data
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data: reactions 1 to 50, reactions 51 to 85
  • Henry's Law data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Vibrational and/or electronic energy levels
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
  • X-ray Photoelectron Spectroscopy Database, version 5.0
• Options:
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Ion clustering data

Go To: Top, References, Notes

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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

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⁺ + C₃H₆O = (Ag⁺ • C₃H₆O)

( • ) +  = ( • 2)

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

CH₆N⁺ +  = (CH₆N⁺ • )

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

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

CN^- +  = (CN^- • )

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

C₂H₃O⁺ +  = (C₂H₃O⁺ • )

By formula: C₂H₃O⁺ + C₃H₆O = (C₂H₃O⁺ • C₃H₆O)

 +  = ( • )

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

( • ) +  = ( • 2)

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

C₂H₇OS⁺ +  = (C₂H₇OS⁺ • )

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

C₃H₅O⁺ +  = (C₃H₅O⁺ • )

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

Free energy of reaction

C₃H₅O^- +  = (C₃H₅O^- • )

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

C₃H₆O⁺ +  = (C₃H₆O⁺ • )

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

C₃H₇O⁺ +  = (C₃H₇O⁺ • )

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

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

(C₃H₇O⁺ • 2) +  = (C₃H₇O⁺ • 3)

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

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

C₃H₉Si⁺ +  = (C₃H₉Si⁺ • )

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

Free energy of reaction

C₃H₉Sn⁺ +  = (C₃H₉Sn⁺ • )

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

 +  = ( • )

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

( • ) +  = ( • 2)

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

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

 +  = ( • )

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

( • ) +  = ( • 2)

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

C₅H₁₁O⁺ +  = (C₅H₁₁O⁺ • )

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

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

C₆H₅NO₂^- +  = (C₆H₅NO₂^- • )

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

 +  = ( • )

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

( • ) +  = ( • 2)

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

( • 2) +  = ( • 3)

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

 +  = ( • )

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

 +  = ( • )

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

( • ) +  = ( • 2)

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

( • 2) +  = ( • 3)

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

( • 3) +  = ( • 4)

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

 +  = ( • )

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

( • ) +  = ( • 2)

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

( • 2) +  = ( • 3)

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

( • 3) +  = ( • 4)

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

( • 4) +  = ( • 5)

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

Free energy of reaction

 +  = ( • )

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

 +  = ( • )

By formula: K⁺ + C₃H₆O = (K⁺ • C₃H₆O)

( • ) +  = ( • 2)

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

( • 2) +  = ( • 3)

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

Free energy of reaction

( • 3) +  = ( • 4)

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

Free energy of reaction

 +  = ( • )

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

 +  = ( • )

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

 +  = ( • )

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

 +  = ( • )

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

 +  = ( • )

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

 +  = ( • )

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

Free energy of reaction

( • ) +  = ( • 2)

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

( • 2) +  = ( • 3)

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

( • 3) +  = ( • 4)

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

References

Go To: Top, Ion clustering data, Notes

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

Ho, Yang, et al., 1997
Ho, Y.-P.; Yang, Y.-C.; Klippenstein, S.J.; Dunbar, R.C., Binding Energies of Ag+ and Cd+ Complexes from Analysis of Radiative Association Kinetics, J. Phys. Chem. A, 1997, 101, 18, 3338, https://doi.org/10.1021/jp9637284 . [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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Sheldon, J.C.; Bowie, J.H., The Reactions of {F^-..HOMe} and {MeCO₂^-..HF} Negative Ions with Acetaldehyde and Acetone., Aust. J. Chem., 1983, 36, 2, 289, https://doi.org/10.1071/CH9830289 . [all data]

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Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [all data]

Armentrout and Rodgers, 2000
Armentrout, P.B.; Rodgers, M.T., An Absolute Sodium Cation Affinity Scale: Threshold Collision-Induced Dissociation Experiments and ab Initio Theory, J. Phys. Chem A, 2000, 104, 11, 2238, https://doi.org/10.1021/jp991716n . [all data]

Hoyau, Norrman, et al., 1999
Hoyau, S.; Norrman, K.; McMahon, T.B.; Ohanessian, G., A Quantitative Basis for a Scale of Na+ Affinities of Organic and Small Biological Molecules in the Gas Phase, J. Am. Chem. Soc., 1999, 121, 38, 8864, https://doi.org/10.1021/ja9841198 . [all data]

Guo, Conklin, et al., 1989
Guo, B.C.; Conklin, B.J.; Castleman, A.W., Thermochemical Properties of Ion Complexes Na+(M)n in the Gas Phase, J. Am. Chem. Soc., 1989, 111, 17, 6506, https://doi.org/10.1021/ja00199a005 . [all data]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [all data]

Notes

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• Symbols used in this document:
  

  T	Temperature
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions

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