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, Gas phase ion energetics data, IR Spectrum, 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 | -52.600 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1961 |
ΔfH°gas | -52.61 ± 0.23 | kcal/mol | Cm | Davies and Pritchard, 1972 | Heat of hydrolysis; ALS |
ΔfH°gas | -52.37 ± 0.14 | kcal/mol | Eqk | Lord and Pritchard, 1970 | ALS |
ΔfH°gas | -50.07 ± 0.28 | kcal/mol | Eqk | Lord and Pritchard, 1969 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -52.33 ± 0.08 kcal/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -25.95 ± 0.10 | kcal/mol | Eqk | Lord and Pritchard, 1970 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 67.830 | cal/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 (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 600. | 600. to 6000. |
---|---|---|
A | 8.759080 | 18.68970 |
B | 27.51611 | 0.785591 |
C | -30.74111 | -0.181128 |
D | 13.78750 | 0.013846 |
E | -0.071681 | -0.786809 |
F | -56.43050 | -60.52820 |
G | 71.06621 | 86.66611 |
H | -52.60000 | -52.60000 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in June, 1961 | Data last reviewed in June, 1961 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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:
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 |
---|---|---|---|
~11.2 | PE | Thomas and Thompson, 1972 | LLK |
11.55 ± 0.02 | PE | Chadwick, 1972 | LLK |
11.7 | CI | Cermak, 1968 | RDSH |
11.84 | PE | Johnson, Powis, et al., 1979 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
COCl+ | 11.2 ± 0.2 | Cl | PI | Johnson, Powis, et al., 1979 | LLK |
Cl+ | 16.5 ± 0.2 | Cl,CO | PI | Johnson, Powis, et al., 1979 | LLK |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes
Data compiled by: Coblentz Society, Inc.
- Not specified, most likely a prism, grating, or hybrid spectrometer.; (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)
- GAS; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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: 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, Gas phase ion energetics data, IR Spectrum, 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]
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]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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