Benzene

• Formula: C₆H₆
• Molecular weight: 78.1118
• IUPAC Standard InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H Copy

  
• IUPAC Standard InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N Copy
• CAS Registry Number: 71-43-2
• 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:
  • Benzene-D6
• Other names: [6]Annulene; Benzol; Benzole; Coal naphtha; Cyclohexatriene; Phenyl hydride; Pyrobenzol; Pyrobenzole; Benzolene; Bicarburet of hydrogen; Carbon oil; Mineral naphtha; Motor benzol; Benzeen; Benzen; Benzin; Benzine; Benzolo; Fenzen; NCI-C55276; Phene; Rcra waste number U019; UN 1114; NSC 67315; 1,3,5-Cyclohexatriene
• 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 99
  • 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
  • Fluid Properties
• Data at other public NIST sites:
  • Electron-Impact Ionization Cross Sections (on physics web site)
  • Computational Chemistry Comparison and Benchmark Database
  • Gas Phase Kinetics Database
  • X-ray Photoelectron Spectroscopy Database, version 5.0
  • NIST Polycyclic Aromatic Hydrocarbon Structure Index
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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
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⁺ + C₆H₆ = (Ag⁺ • C₆H₆)

( • ) +  = ( • 2)

By formula: (Ag⁺ • C₆H₆) + C₆H₆ = (Ag⁺ • 2C₆H₆)

 +  = ( • )

By formula: Al⁺ + C₆H₆ = (Al⁺ • C₆H₆)

 +  = ( • )

By formula: Au⁺ + C₆H₆ = (Au⁺ • C₆H₆)

 +  = ( • )

By formula: Bi⁺ + C₆H₆ = (Bi⁺ • C₆H₆)

 +  = ( • )

By formula: Br^- + C₆H₆ = (Br^- • C₆H₆)

Free energy of reaction

CH₆N⁺ +  = (CH₆N⁺ • )

By formula: CH₆N⁺ + C₆H₆ = (CH₆N⁺ • C₆H₆)

C₂H₇O⁺ +  = (C₂H₇O⁺ • )

By formula: C₂H₇O⁺ + C₆H₆ = (C₂H₇O⁺ • C₆H₆)

Free energy of reaction

C₃H₃⁺ +  = (C₃H₃⁺ • )

By formula: C₃H₃⁺ + C₆H₆ = (C₃H₃⁺ • C₆H₆)

C₃H₉Si⁺ +  = (C₃H₉Si⁺ • )

By formula: C₃H₉Si⁺ + C₆H₆ = (C₃H₉Si⁺ • C₆H₆)

C₃H₁₀N⁺ +  = (C₃H₁₀N⁺ • )

By formula: C₃H₁₀N⁺ + C₆H₆ = (C₃H₁₀N⁺ • C₆H₆)

C₄H₄S⁺ +  = (C₄H₄S⁺ • )

By formula: C₄H₄S⁺ + C₆H₆ = (C₄H₄S⁺ • C₆H₆)

C₄H₉⁺ +  = (C₄H₉⁺ • )

By formula: C₄H₉⁺ + C₆H₆ = (C₄H₉⁺ • C₆H₆)

C₆H₅Cl⁺ +  = (C₆H₅Cl⁺ • )

By formula: C₆H₅Cl⁺ + C₆H₆ = (C₆H₅Cl⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

C₆H₆⁺ +  = (C₆H₆⁺ • )

By formula: C₆H₆⁺ + C₆H₆ = (C₆H₆⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • ) +  = (C₆H₆⁺ • 2)

By formula: (C₆H₆⁺ • C₆H₆) + C₆H₆ = (C₆H₆⁺ • 2C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 2) +  = (C₆H₆⁺ • 3)

By formula: (C₆H₆⁺ • 2C₆H₆) + C₆H₆ = (C₆H₆⁺ • 3C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 5) +  = (C₆H₆⁺ • 6)

By formula: (C₆H₆⁺ • 5C₆H₆) + C₆H₆ = (C₆H₆⁺ • 6C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 6) +  = (C₆H₆⁺ • 7)

By formula: (C₆H₆⁺ • 6C₆H₆) + C₆H₆ = (C₆H₆⁺ • 7C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 7) +  = (C₆H₆⁺ • 8)

By formula: (C₆H₆⁺ • 7C₆H₆) + C₆H₆ = (C₆H₆⁺ • 8C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 8) +  = (C₆H₆⁺ • 9)

By formula: (C₆H₆⁺ • 8C₆H₆) + C₆H₆ = (C₆H₆⁺ • 9C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 9) +  = (C₆H₆⁺ • 10)

By formula: (C₆H₆⁺ • 9C₆H₆) + C₆H₆ = (C₆H₆⁺ • 10C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 10) +  = (C₆H₆⁺ • 11)

By formula: (C₆H₆⁺ • 10C₆H₆) + C₆H₆ = (C₆H₆⁺ • 11C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 11) +  = (C₆H₆⁺ • 12)

By formula: (C₆H₆⁺ • 11C₆H₆) + C₆H₆ = (C₆H₆⁺ • 12C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 12) +  = (C₆H₆⁺ • 13)

By formula: (C₆H₆⁺ • 12C₆H₆) + C₆H₆ = (C₆H₆⁺ • 13C₆H₆)

Bond type: Charge transfer bond (positive ion)

(C₆H₆⁺ • 13) +  = (C₆H₆⁺ • 14)

By formula: (C₆H₆⁺ • 13C₆H₆) + C₆H₆ = (C₆H₆⁺ • 14C₆H₆)

Bond type: Charge transfer bond (positive ion)

C₆H₆NO^- + 2 = C₁₂H₁₂NO^-

By formula: C₆H₆NO^- + 2C₆H₆ = C₁₂H₁₂NO^-

C₆H₇⁺ +  = (C₆H₇⁺ • )

By formula: C₆H₇⁺ + C₆H₆ = (C₆H₇⁺ • C₆H₆)

C₆H₇N⁺ +  = (C₆H₇N⁺ • )

By formula: C₆H₇N⁺ + C₆H₆ = (C₆H₇N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

C₇H₈⁺ +  = (C₇H₈⁺ • )

By formula: C₇H₈⁺ + C₆H₆ = (C₇H₈⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

C₇H₉N⁺ +  = (C₇H₉N⁺ • )

By formula: C₇H₉N⁺ + C₆H₆ = (C₇H₉N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

C₈H₁₁N⁺ +  = (C₈H₁₁N⁺ • )

By formula: C₈H₁₁N⁺ + C₆H₆ = (C₈H₁₁N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

C₉H₁₂⁺ +  = (C₉H₁₂⁺ • )

By formula: C₉H₁₂⁺ + C₆H₆ = (C₉H₁₂⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

C₉H₁₃N⁺ +  = (C₉H₁₃N⁺ • )

By formula: C₉H₁₃N⁺ + C₆H₆ = (C₉H₁₃N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Free energy of reaction

C₁₀H₁₀Fe⁺ +  = (C₁₀H₁₀Fe⁺ • )

By formula: C₁₀H₁₀Fe⁺ + C₆H₆ = (C₁₀H₁₀Fe⁺ • C₆H₆)

Free energy of reaction

C₁₁H₁₀⁺ +  = (C₁₁H₁₀⁺ • )

By formula: C₁₁H₁₀⁺ + C₆H₆ = (C₁₁H₁₀⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

 +  = ( • )

By formula: Cd⁺ + C₆H₆ = (Cd⁺ • C₆H₆)

 +  = ( • )

By formula: Cl^- + C₆H₆ = (Cl^- • C₆H₆)

Free energy of reaction

 +  = ( • )

By formula: Co⁺ + C₆H₆ = (Co⁺ • C₆H₆)

Enthalpy of reaction

( • ) +  = ( • 2)

By formula: (Co⁺ • C₆H₆) + C₆H₆ = (Co⁺ • 2C₆H₆)

Enthalpy of reaction

 +  = ( • )

By formula: Cr⁺ + C₆H₆ = (Cr⁺ • C₆H₆)

Enthalpy of reaction

( • ) +  = ( • 2)

By formula: (Cr⁺ • C₆H₆) + C₆H₆ = (Cr⁺ • 2C₆H₆)

Enthalpy of reaction

 +  = ( • )

By formula: Cs⁺ + C₆H₆ = (Cs⁺ • C₆H₆)

( • ) +  = ( • 2)

By formula: (Cs⁺ • C₆H₆) + C₆H₆ = (Cs⁺ • 2C₆H₆)

 +  = ( • )

By formula: Cu⁺ + C₆H₆ = (Cu⁺ • C₆H₆)

Enthalpy of reaction

( • ) +  = ( • 2)

By formula: (Cu⁺ • C₆H₆) + C₆H₆ = (Cu⁺ • 2C₆H₆)

Enthalpy of reaction

 +  = ( • )

By formula: F^- + C₆H₆ = (F^- • C₆H₆)

 +  = ( • )

By formula: Fe⁺ + C₆H₆ = (Fe⁺ • C₆H₆)

Enthalpy of reaction

( • ) +  = ( • 2)

By formula: (Fe⁺ • C₆H₆) + C₆H₆ = (Fe⁺ • 2C₆H₆)

Enthalpy of reaction

 +  = ( • )

By formula: H₄N⁺ + C₆H₆ = (H₄N⁺ • C₆H₆)

( • ) +  = ( • 2)

By formula: (H₄N⁺ • C₆H₆) + C₆H₆ = (H₄N⁺ • 2C₆H₆)

( • 2) +  = ( • 3)

By formula: (H₄N⁺ • 2C₆H₆) + C₆H₆ = (H₄N⁺ • 3C₆H₆)

 +  = ( • )

By formula: I^- + C₆H₆ = (I^- • C₆H₆)

 +  = ( • )

By formula: K⁺ + C₆H₆ = (K⁺ • C₆H₆)

( • ) +  = ( • 2)

By formula: (K⁺ • C₆H₆) + C₆H₆ = (K⁺ • 2C₆H₆)

( • 2) +  = ( • 3)

By formula: (K⁺ • 2C₆H₆) + C₆H₆ = (K⁺ • 3C₆H₆)

( • 3) +  = ( • 4)

By formula: (K⁺ • 3C₆H₆) + C₆H₆ = (K⁺ • 4C₆H₆)

( •  • ) +  = ( • 2 • )

By formula: (K⁺ • C₆H₆ • H₂O) + C₆H₆ = (K⁺ • 2C₆H₆ • H₂O)

( •  • 2) +  = ( • 2 • 2)

By formula: (K⁺ • C₆H₆ • 2H₂O) + C₆H₆ = (K⁺ • 2C₆H₆ • 2H₂O)

( • ) +  = ( •  • )

By formula: (K⁺ • H₂O) + C₆H₆ = (K⁺ • C₆H₆ • H₂O)

( • 2) +  = ( •  • 2)

By formula: (K⁺ • 2H₂O) + C₆H₆ = (K⁺ • C₆H₆ • 2H₂O)

( • 3) +  = ( •  • 3)

By formula: (K⁺ • 3H₂O) + C₆H₆ = (K⁺ • C₆H₆ • 3H₂O)

 +  = ( • )

By formula: Li⁺ + C₆H₆ = (Li⁺ • C₆H₆)

( • ) +  = ( • 2)

By formula: (Li⁺ • C₆H₆) + C₆H₆ = (Li⁺ • 2C₆H₆)

 +  = ( • )

By formula: Mg⁺ + C₆H₆ = (Mg⁺ • C₆H₆)

 +  = ( • )

By formula: Mn⁺ + C₆H₆ = (Mn⁺ • C₆H₆)

Enthalpy of reaction

( • ) +  = ( • 2)

By formula: (Mn⁺ • C₆H₆) + C₆H₆ = (Mn⁺ • 2C₆H₆)

Enthalpy of reaction

 +  = C₆H₆NO^-

By formula: NO^- + C₆H₆ = C₆H₆NO^-

 +  = ( • )

By formula: NO^- + C₆H₆ = (NO^- • C₆H₆)

 +  = ( • )

By formula: Na⁺ + C₆H₆ = (Na⁺ • C₆H₆)

Free energy of reaction

( • ) +  = ( • 2)

By formula: (Na⁺ • C₆H₆) + C₆H₆ = (Na⁺ • 2C₆H₆)

 +  = ( • )

By formula: Ni⁺ + C₆H₆ = (Ni⁺ • C₆H₆)

Enthalpy of reaction

( • ) +  = ( • 2)

By formula: (Ni⁺ • C₆H₆) + C₆H₆ = (Ni⁺ • 2C₆H₆)

Enthalpy of reaction

 +  = C₆H₆O₂^-

By formula: O₂^- + C₆H₆ = C₆H₆O₂^-

 +  = ( • )

By formula: Pb⁺ + C₆H₆ = (Pb⁺ • C₆H₆)

 +  = ( • )

By formula: Rb⁺ + C₆H₆ = (Rb⁺ • C₆H₆)

( • ) +  = ( • 2)

By formula: (Rb⁺ • C₆H₆) + C₆H₆ = (Rb⁺ • 2C₆H₆)

 +  = ( • )

By formula: Ti⁺ + C₆H₆ = (Ti⁺ • C₆H₆)

Enthalpy of reaction

( • ) +  = ( • 2)

By formula: (Ti⁺ • C₆H₆) + C₆H₆ = (Ti⁺ • 2C₆H₆)

Enthalpy of reaction

 +  = ( • )

By formula: V⁺ + C₆H₆ = (V⁺ • C₆H₆)

Enthalpy of reaction

( • ) +  = ( • 2)

By formula: (V⁺ • C₆H₆) + C₆H₆ = (V⁺ • 2C₆H₆)

(V^- • ) +  = (V^- •  • )

By formula: (V^- • C₆H₅F) + C₆H₆ = (V^- • C₆H₆ • C₆H₅F)

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.

Rodgers and Armentrout, 2000
Rodgers, M.T.; Armentrout, P.B., Noncovalent Metal-Ligand Bond Energies as Studied by Threshold Collision-Induced Dissociation, Mass Spectrom. Rev., 2000, 19, 4, 215, https://doi.org/10.1002/1098-2787(200007)19:4<215::AID-MAS2>3.0.CO;2-X . [all data]

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]

Dunbar, Klippenstein, et al., 1996
Dunbar, R.C.; Klippenstein, S.J.; Hrusak, J.; Stockigt, D.; Schwarz, H., Binding Energy of Al(C6H6)+ from the Analysis of Radiative Association Kinetics, J. Am. Chem. Soc., 1996, 118, 22, 5277, https://doi.org/10.1021/ja953235x . [all data]

Schroeder, Hrusak, et al., 1995
Schroeder, D.; Hrusak, J.; Hertwig, R.H.; Koch, W.; Schwerdtfeger, P.; Schwarz, H., Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L=H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6), Organometallics, 1995, 14, 1, 312, https://doi.org/10.1021/om00001a045 . [all data]

Willey, Yeh, et al., 1992
Willey, K.F.; Yeh, C.S.; Robbins, D.L.; Duncan, M.A., Charge-transfer in the photodissociation of metal ion-benzene complexes, J. Phys. Chem., 1992, 96, 23, 9106, https://doi.org/10.1021/j100202a007 . [all data]

Hiraoka, Mizuse, et al., 1988
Hiraoka, K.; Mizuse, S.; Yamabe, S., Determination of the Stabilities and Structures of X-(C6H6) Clusters (X = Cl, Br, and I), Chem. Phys. Lett., 1988, 147, 2-3, 174, https://doi.org/10.1016/0009-2614(88)85078-4 . [all data]

Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P., Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-, J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014 . [all data]

Deakyne and Meot-Ner (Mautner), 1985
Deakyne, C.A.; Meot-Ner (Mautner), M., Unconventional Ionic Hydrogen Bonds. 2. NH+ pi. Complexes of Onium Ions with Olefins and Benzene Derivatives, J. Am. Chem. Soc., 1985, 107, 2, 474, https://doi.org/10.1021/ja00288a034 . [all data]

Field, Hamlet, et al., 1969
Field, F.H.; Hamlet, P.; Libby, W.F., Effect of Temperature on the Mass Spectrum of Benzene at High Pressures, J. Am. Chem. Soc., 1969, 91, 11, 2839, https://doi.org/10.1021/ja01039a003 . [all data]

Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J., A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases, Can. J. Chem., 1986, 74, 59. [all data]

Sen Sharma, Ikuta, et al., 1982
Sen Sharma, D.K.; Ikuta, S.; Kebarle, P., Alkylation of Benzene by Alkyl Cations. Stability of the tert - Butyl Benzenium Ion, Can. J. Chem., 1982, 60, 18, 2325, https://doi.org/10.1139/v82-331 . [all data]

Meot-Ner (Mautner), Hamlet, et al., 1978
Meot-Ner (Mautner), M.; Hamlet, P.; Hunter, E.P.; Field, F.H., Bonding Energies in Association Ions of Aromatic Molecules. Correlations with Ionization Energies, J. Am. Chem. Soc., 1978, 100, 17, 5466, https://doi.org/10.1021/ja00485a034 . [all data]

Hiraoka, Fujimaki, et al., 1991
Hiraoka, K.; Fujimaki, S.; Aruga, K.; Yamabe, S., Stability and Structure of Benzene Dimer Cation (C6H6)2+, J. Chem. Phys., 1991, 95, 11, 8413, https://doi.org/10.1063/1.461270 . [all data]

Beck and Hecht, 1991
Beck, S.M.; Hecht, J.H., Photofragmentation of Mass - Selected (C6H6)n+ Clusters: Measurement of Monomer - Cluster Binding Energy for n = 7 - 15, J. Chem. Phys., 1991, 96, 3, 1975, https://doi.org/10.1063/1.462099 . [all data]

Le Barbu, Schiedt, et al., 2002
Le Barbu, K.; Schiedt, J.; Weinkauf, R.; Schlag, E.W.; Nilles, J.M.; Xu, S.J.; Thomas, O.C.; Bowen, K.H., Microsolvation of small anions by aromatic molecules: An exploratory study, J. Chem. Phys., 2002, 116, 22, 9663-9671, https://doi.org/10.1063/1.1475750 . [all data]

Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S., Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems, J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026 . [all data]

Ernstberger, Krause, et al., 1990
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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

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