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Phosgene

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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

Quantity Value Units Method Reference Comment
Deltafgas-220.08kJ/molReviewChase, 1998Data last reviewed in June, 1961
Deltafgas-220.1 ± 0.96kJ/molCmDavies and Pritchard, 1972Heat of hydrolysis; ALS
Deltafgas-219.1 ± 0.59kJ/molEqkLord and Pritchard, 1970ALS
Deltafgas-209.5 ± 1.2kJ/molEqkLord and Pritchard, 1969Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -218.9 ± 0.3 kJ/mol; ALS
Quantity Value Units Method Reference Comment
Deltacgas-108.6 ± 0.42kJ/molEqkLord and Pritchard, 1970ALS
Quantity Value Units Method Reference Comment
gas,1 bar283.80J/mol*KReviewChase, 1998Data last reviewed in June, 1961

Gas Phase Heat Capacity (Shomate Equation)

Cp° = 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
    Cp = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 600.600. - 6000.
A 36.6479978.19770
B 115.12743.286914
C -128.6208-0.757840
D 57.686900.057932
E -0.299915-3.292010
F -236.1052-253.2500
G 297.3410362.6110
H -220.0784-220.0784
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1961 Data last reviewed in June, 1961

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: Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
liquid192.80J/mol*KN/AGiauque and Ott, 1960Data for liquid from 48GIA/JON.
liquid198.11J/mol*KN/AGiauque and Jones, 1948A value of S0 of 6.82 J/mol*K has been added to the calorimetric value of S280-S0.

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
102.59160.55Giauque and Ott, 1960T = 13 to 160 K. Value is unsmoothed experimental datum.
100.79280.Giauque and Jones, 1948T = 15 to 280 K.

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
DH - Eugene S. Domalski and Elizabeth D. Hearing
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Ttriple139.19KN/AGiauque and Ott, 1960Crystal phase 3 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Ttriple145.37KN/AGiauque and Ott, 1960Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple142.09KN/AGiauque and Ott, 1960Crystal phase 2 phase; Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple145.37KN/AGiauque and Jones, 1948, 2Uncertainty assigned by TRC = 0.02 K; adiabatic calorimeter method; TRC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
24.401280.71N/AGiauque and Jones, 1948P = 101.325 kPa.; DH
24.5295.AStephenson and Malanowski, 1987Based on data from 280. - 341. K.; AC
25.7266.AStephenson and Malanowski, 1987Based on data from 240. - 281. K.; AC
24.5353.AStephenson and Malanowski, 1987Based on data from 338. - 410. K.; AC
24.4421.AStephenson and Malanowski, 1987Based on data from 406. - 455. K.; AC
27.0233.N/AGiauque and Jones, 1948Based on data from 215. - 248. K.; AC
25.8258.N/AStull, 1947Based on data from 180. - 273. K.; AC

Entropy of vaporization

DeltavapS (J/mol*K) Temperature (K) Reference Comment
86.93280.71Giauque and Jones, 1948P; DH

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
215.53 - 281.4.05103978.937-38.717Giauque and Jones, 1948Coefficents calculated by NIST from author's data.
180.3 - 281.43.94888945.332-41.715Stull, 1947Coefficents calculated by NIST from author's data.
281.4 - 447.4.271051072.71-29.855Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
5.736145.37Giauque and Jones, 1948DH
5.73145.3Giauque and Jones, 1948AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
39.46145.37Giauque and Jones, 1948DH

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
4.732139.19crystaline, IIIliquidGiauque and Ott, 1960DH
5.586142.09crystaline, IIliquidGiauque and Ott, 1960DH
5.745145.37crystaline, IliquidGiauque and Ott, 1960DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
34.00139.19crystaline, IIIliquidGiauque and Ott, 1960DH
39.31142.09crystaline, IIliquidGiauque and Ott, 1960DH
39.52145.37crystaline, IliquidGiauque and Ott, 1960DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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
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.

Individual Reactions

Chlorine anion + Phosgene = (Chlorine anion bullet Phosgene)

By formula: Cl- + CCl2O = (Cl- bullet CCl2O)

Quantity Value Units Method Reference Comment
Deltar52.3 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar27. ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M

Carbon dioxide + Carbon Tetrachloride = 2Phosgene

By formula: CO2 + CCl4 = 2CCl2O

Quantity Value Units Method Reference Comment
Deltar70. ± 2.kJ/molEqkLord and Pritchard, 1969gas phase; Two values for Hf; ALS
Deltar70. ± 2.kJ/molEqkLord and Pritchard, 1969gas phase; Two values for Hf; ALS

Phosgene + Water = Carbon dioxide + 2Hydrogen chloride

By formula: CCl2O + H2O = CO2 + 2HCl

Quantity Value Units Method Reference Comment
Deltar-72.19 ± 0.90kJ/molCmDavies and Pritchard, 1972gas phase; Heat of hydrolysis; ALS

2Phosgene = Carbon dioxide + Carbon Tetrachloride

By formula: 2CCl2O = CO2 + CCl4

Quantity Value Units Method Reference Comment
Deltar-70. ± 2.kJ/molEqkLord and Pritchard, 1969gas phase; ALS

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

IE (eV) Method Reference Comment
~11.2PEThomas and Thompson, 1972LLK
11.55 ± 0.02PEChadwick, 1972LLK
11.7CICermak, 1968RDSH
11.84PEJohnson, Powis, et al., 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
COCl+11.2 ± 0.2ClPIJohnson, Powis, et al., 1979LLK
Cl+16.5 ± 0.2Cl,COPIJohnson, Powis, et al., 1979LLK

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

Chlorine anion + Phosgene = (Chlorine anion bullet Phosgene)

By formula: Cl- + CCl2O = (Cl- bullet CCl2O)

Quantity Value Units Method Reference Comment
Deltar52.3 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar27. ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M

IR Spectrum

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Data compiled by: Coblentz Society, Inc.


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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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY / ASTM E14-UNCERTIFIED SPECTRUM 42
NIST MS number 34341

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


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:   C2nu     Symmetry Number sigma = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CO str 1827  B 1827 VS gas 1807 M liq.
a1 2 CBr2 s-str 567  C 567 M gas 573 VS liq.
a1 3 CBr2 deform 285  C 285 W gas 302 S liq.
b1 4 CBr2 a-str 849  B 849 S gas 832 VW liq.
b1 5 CO deform 440  C 440 M gas 442 M liq.
b2 6 Op-deform 580  C 580 M gas

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty

Gas Chromatography

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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

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101416.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryPorapack Q425.Zenkevich and Rodin, 2004Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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]

Giauque and Ott, 1960
Giauque, W.F.; Ott, J.B., The three melting points and heats of fusion of phosgene. Entropy of solids I and II, and atomic exchange disorder in solid II, J. Am. Chem. Soc., 1960, 82, 2689-2695. [all data]

Giauque and Jones, 1948
Giauque, W.F.; Jones, W.M., Carbonyl chloride. Entropy. Heat capacity. Vapor pressure. Heats of fusion and vaporization. Comments on solid sulfur dioxide structure, J. Am. Chem. Soc., 1948, 70, 120-124. [all data]

Giauque and Jones, 1948, 2
Giauque, W.F.; Jones, W.M., Carbonyl chloride. Entropy. Heat capacity. Vapor pressure. Heats of fusion and vaporization. Comments on solid sulfur dioxidestructure, J. Am. Chem. Soc., 1948, 70, 120. [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [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]

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]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume II, J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Zenkevich and Rodin, 2004
Zenkevich, I.G.; Rodin, A.A., Gas chromatographic identification of some volatile toxic fluorine containing compounds by precalculated retention indices, J. Ecol. Chem. (Rus.), 2004, 13, 1, 22-28. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, References