Phosgene

• Formula: CCl₂O
• Molecular weight: 98.916
• IUPAC Standard InChI: InChI=1S/CCl2O/c2-1(3)4 Copy

  
• IUPAC Standard InChIKey: YGYAWVDWMABLBF-UHFFFAOYSA-N Copy
• CAS Registry Number: 75-44-5
• 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: Carbonyl dichloride; Carbonic dichloride; Carbon dichloride oxide; Carbon oxychloride; Carbonyl chloride; Chloroformyl chloride; CG; COCl2; Carbone (oxychlorure de); Carbonic chloride; Carbonio (ossicloruro di); Carbonylchlorid; Fosgeen; Fosgen; Fosgene; Koolstofoxychloride; NCI-C60219; Phosgen; Rcra waste number P095; UN 1076; Dichloroformaldehyde
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Ion clustering data
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • IR Spectrum
  • Vibrational and/or electronic energy levels
  • 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

Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
    C_p = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

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:
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: Cl^- + CCl₂O = (Cl^- • CCl₂O)

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Ion clustering data, References, Notes

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, Gas phase ion energetics data, Ion clustering data, 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.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Davies and Pritchard, 1972
Davies, J.V.; Pritchard, H.O., The enthalpy of formation of phosgene, J. Chem. Thermodyn., 1972, 4, 23-29. [all data]

Lord and Pritchard, 1970
Lord, A.; Pritchard, H.O., Thermodynamics of phosgene formation from carbon monoxide and chlorine, J. Chem. Thermodyn., 1970, 2, 187-191. [all data]

Lord and Pritchard, 1969
Lord, A.; Pritchard, H.O., Thermodynamics of the reaction between carbon dioxide and carbon tetrachloride, J. Chem. Thermodyn., 1969, 1, 495-498. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]

Thomas and Thompson, 1972
Thomas, R.K.; Thompson, H., Photoelectron spectra of carbonyl halides and related compounds, Proc. R. Soc. London A:, 1972, 327, 13. [all data]

Chadwick, 1972
Chadwick, D., Photoelectron spectra of phosgene and thiophosgene, Can. J. Chem., 1972, 50, 737. [all data]

Cermak, 1968
Cermak, V., Penning ionization electron spectroscopy. I. Determination of ionization potentials of polyatomic molecules, Collection Czech. Chem. Commun., 1968, 33, 2739. [all data]

Johnson, Powis, et al., 1979
Johnson, K.M.; Powis, I.; Danby, C.J., The fragmentation of COCl₂⁺ and COF₂⁺ ions studied by the photoelectron-photoion coincidence technique, Int. J. Mass Spectrom. Ion Phys., 1979, 32, 1. [all data]

Larson and McMahon, 1985
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of the main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ICR halide exchange equilibria, J. Am. Chem. Soc., 1985, 107, 766. [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  AE	Appearance energy
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  ΔcH°gas	Enthalpy of combustion of gas at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  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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