Phosgene
- Formula: CCl2O
- Molecular weight: 98.916
- IUPAC Standard InChI: InChI=1S/CCl2O/c2-1(3)4
- 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, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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 |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, Gas Chromatography, 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, IR Spectrum, Gas Chromatography, 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 |
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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 416. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Porapack Q | 425. | Zenkevich and Rodin, 2004 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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]
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, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References
- Symbols used in this document:
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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