Phosgene
- Formula: CCl2O
- Molecular weight: 98.916
- IUPAC Standard InChIKey: YGYAWVDWMABLBF-UHFFFAOYSA-N
- 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
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Vibrational and/or electronic energy levels, 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -220.08 | kJ/mol | Review | Chase, 1998 | Data last reviewed in June, 1961 |
ΔfH°gas | -220.1 ± 0.96 | kJ/mol | Cm | Davies and Pritchard, 1972 | Heat of hydrolysis; ALS |
ΔfH°gas | -219.1 ± 0.59 | kJ/mol | Eqk | Lord and Pritchard, 1970 | ALS |
ΔfH°gas | -209.5 ± 1.2 | kJ/mol | Eqk | Lord and Pritchard, 1969 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -218.9 ± 0.3 kJ/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -108.6 ± 0.42 | kJ/mol | Eqk | Lord and Pritchard, 1970 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 283.80 | J/mol*K | Review | Chase, 1998 | Data 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. to 600. | 600. to 6000. |
---|---|---|
A | 36.64799 | 78.19770 |
B | 115.1274 | 3.286914 |
C | -128.6208 | -0.757840 |
D | 57.68690 | 0.057932 |
E | -0.299915 | -3.292010 |
F | -236.1052 | -253.2500 |
G | 297.3410 | 362.6110 |
H | -220.0784 | -220.0784 |
Reference | Chase, 1998 | Chase, 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 |
---|---|---|---|---|---|
S°liquid | 192.80 | J/mol*K | N/A | Giauque and Ott, 1960 | Data for liquid from 48GIA/JON. |
S°liquid | 198.11 | J/mol*K | N/A | Giauque and Jones, 1948 | A 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 |
---|---|---|---|
102.59 | 160.55 | Giauque and Ott, 1960 | T = 13 to 160 K. Value is unsmoothed experimental datum. |
100.79 | 280. | Giauque and Jones, 1948 | T = 15 to 280 K. |
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
By formula: Cl- + CCl2O = (Cl- • CCl2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.3 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | N/A | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 27. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
By formula: CO2 + CCl4 = 2CCl2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 70. ± 2. | kJ/mol | Eqk | Lord and Pritchard, 1969 | gas phase; Two values for Hf; ALS |
ΔrH° | 70. ± 2. | kJ/mol | Eqk | Lord and Pritchard, 1969 | gas phase; Two values for Hf; ALS |
By formula: CCl2O + H2O = CO2 + 2HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -72.19 ± 0.90 | kJ/mol | Cm | Davies and Pritchard, 1972 | gas phase; Heat of hydrolysis; ALS |
By formula: 2CCl2O = CO2 + CCl4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -70. ± 2. | kJ/mol | Eqk | Lord and Pritchard, 1969 | gas phase; ALS |
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: C2ν Symmetry Number σ = 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
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
VW | Very weak |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, 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.
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]
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]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°gas,1 bar Entropy of gas at standard conditions (1 bar) S°liquid Entropy of liquid at standard conditions 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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