Selected ATcT [1, 2] enthalpy of formation based on version 1.148 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.140 to include species relevant to a recent study of the role of atmospheric methanediol[4].

Phosgene

Formula: CCl2O (g)

CAS RN: 75-44-5

ATcT ID: 75-44-5*0

SMILES: O=C(Cl)Cl

SMILES: C(=O)(Cl)Cl

InChI: InChI=1S/CCl2O/c2-1(3)4

InChIKey: YGYAWVDWMABLBF-UHFFFAOYSA-N

Hills Formula: C1Cl2O1

2D Image:

Aliases: CCl2O; Phosgene; Carbonyl dichloride; Carbonyl chloride; Dichlorocarbonyl; Chlorocarbonyl; Carbonic dichloride; Carbonic chloride; Chloroformyl chloride; Dichloroformaldehyde; Carbon oxychloride; Carbon oxydichloride; Dichlorooxomethane; Carbon chloride oxide; Carbon dichloride oxide; Cl2C=O; Cl2CO; COCl2; UN 1076; RCRA P095; NCI-C60219; Carbinic chloride; CG

Relative Molecular Mass: 98.9155 ± 0.0020

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-217.50	-219.19	± 0.24	kJ/mol

3D Image of CCl2O (g)

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Top contributors to the provenance of Δ_fH° of CCl2O (g)

The 7 contributors listed below account for 90.3% of the provenance of Δ_fH° of CCl2O (g).

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
32.1	6549.1	CO (g) + Cl2 (g) → CCl2O (g)	Δ_rH°(298.15 K) = -25.90 ± 0.10 kcal/mol	Stull 1961, as quoted by Cox 1970
32.1	6549.2	CO (g) + Cl2 (g) → CCl2O (g)	Δ_rH°(298.15 K) = -25.95 ± 0.10 kcal/mol	Lord 1970, as quoted by Pedley 1986
14.4	6548.8	CO2 (g) + CCl4 (g) → 2 CCl2O (g)	Δ_rH°(0 K) = 11.18 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
6.7	6550.1	CCl2O (g) + H2O (cr,l) → CO2 (g) + 2 HCl (g)	Δ_rH°(298.15 K) = -17.25 ± 0.22 kcal/mol	Davies 1972, as quoted by Pedley 1986
2.6	6545.8	CCl2O (g) → C (g) + O (g) + 2 Cl (g)	Δ_rH°(0 K) = 338.05 ± 0.35 kcal/mol	Karton 2017
1.2	6545.9	CCl2O (g) → C (g) + O (g) + 2 Cl (g)	Δ_rH°(0 K) = 337.76 ± 0.5 kcal/mol	Dixon 2000
1.1	6548.7	CO2 (g) + CCl4 (g) → 2 CCl2O (g)	Δ_rH°(0 K) = 11.28 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CCl2O (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
99.4	Phosgene	CCl2O (cr, l, II+liquid)	-255.49	-242.79	± 0.25	kJ/mol	98.9155 ± 0.0020	75-44-5*502
99.4	Phosgene	CCl2O (cr, l, I+liquid)		-242.79	± 0.25	kJ/mol	98.9155 ± 0.0020	75-44-5*501
19.5	Tetrachloromethane	CCl4 (g)	-89.36	-91.53	± 0.42	kJ/mol	153.8215 ± 0.0037	56-23-5*0
19.4	Tetrachloromethane	CCl4 (l)	-104.63	-124.04	± 0.42	kJ/mol	153.8215 ± 0.0037	56-23-5*500
14.5	Phosgene cation	[CCl2O]+ (g)	897.0	896.0	± 1.7	kJ/mol	98.9150 ± 0.0020	73249-38-4*0
13.1	Formyl chloride	CHClO (g)	-179.87	-183.07	± 0.67	kJ/mol	64.4707 ± 0.0012	2565-30-2*0
12.8	Chloroform	CHCl3 (g)	-94.59	-99.50	± 0.40	kJ/mol	119.3767 ± 0.0028	67-66-3*0
11.8	Chloroform	CHCl3 (l)		-130.90	± 0.43	kJ/mol	119.3767 ± 0.0028	67-66-3*590
10.3	Bromotrichloromethane	CCl3Br (g)	-29.92	-39.06	± 0.54	kJ/mol	198.2728 ± 0.0030	75-62-7*0
9.7	Dichloromethane	CH2Cl2 (g)	-86.89	-93.75	± 0.34	kJ/mol	84.9320 ± 0.0020	75-09-2*0

Most Influential reactions involving CCl2O (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
1.000	6552.1	CCl2O (cr, l, II+liquid) → CCl2O (g)	Δ_rH°(280.71 K) = 5.825 ± 0.006 kcal/mol	Giauque 1960, Giauque 1948
1.000	6551.1	CCl2O (cr, l, I+liquid) → CCl2O (g)	Δ_rH°(280.71 K) = 5.825 ± 0.006 kcal/mol	Giauque 1960, Giauque 1948
0.707	6546.2	CCl2O (g) → [CCl2O]+ (g)	Δ_rH°(0 K) = 11.55 ± 0.02 eV	Chadwick 1972
0.324	6549.1	CO (g) + Cl2 (g) → CCl2O (g)	Δ_rH°(298.15 K) = -25.90 ± 0.10 kcal/mol	Stull 1961, as quoted by Cox 1970
0.324	6549.2	CO (g) + Cl2 (g) → CCl2O (g)	Δ_rH°(298.15 K) = -25.95 ± 0.10 kcal/mol	Lord 1970, as quoted by Pedley 1986
0.320	6584.5	CCl2O (g) → [ClCO]+ (g) + Cl (g)	Δ_rH°(0 K) = 11.649 ± 0.040 eV	Ruscic W1RO
0.293	6548.8	CO2 (g) + CCl4 (g) → 2 CCl2O (g)	Δ_rH°(0 K) = 11.18 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.138	6566.4	2 CHClO (g) → CH2O (g) + CCl2O (g)	Δ_rH°(0 K) = 9.23 ± 0.85 kcal/mol	Ruscic W1RO
0.123	6566.2	2 CHClO (g) → CH2O (g) + CCl2O (g)	Δ_rH°(0 K) = 8.37 ± 0.90 kcal/mol	Ruscic G4
0.123	6566.1	2 CHClO (g) → CH2O (g) + CCl2O (g)	Δ_rH°(0 K) = 8.38 ± 0.90 kcal/mol	Ruscic G3X
0.115	6928.4	C6H5C(O)Cl (g) + CHClO (g) → C6H5C(O)H (g) + CCl2O (g)	Δ_rH°(0 K) = 7.91 ± 0.85 kcal/mol	Ruscic W1RO
0.113	6546.1	CCl2O (g) → [CCl2O]+ (g)	Δ_rH°(0 K) = 11.55 ± 0.05 eV	Davico 1995, est unc
0.102	6928.1	C6H5C(O)Cl (g) + CHClO (g) → C6H5C(O)H (g) + CCl2O (g)	Δ_rH°(0 K) = 7.74 ± 0.90 kcal/mol	Ruscic G3X
0.102	6928.2	C6H5C(O)Cl (g) + CHClO (g) → C6H5C(O)H (g) + CCl2O (g)	Δ_rH°(0 K) = 7.47 ± 0.90 kcal/mol	Ruscic G4
0.099	6566.3	2 CHClO (g) → CH2O (g) + CCl2O (g)	Δ_rH°(0 K) = 8.30 ± 1.0 kcal/mol	Ruscic CBS-n
0.096	6584.3	CCl2O (g) → [ClCO]+ (g) + Cl (g)	Δ_rH°(0 K) = 11.591 ± 0.073 eV	Ruscic G4
0.083	6928.3	C6H5C(O)Cl (g) + CHClO (g) → C6H5C(O)H (g) + CCl2O (g)	Δ_rH°(0 K) = 7.90 ± 1.00 kcal/mol	Ruscic CBS-n
0.068	6550.1	CCl2O (g) + H2O (cr,l) → CO2 (g) + 2 HCl (g)	Δ_rH°(298.15 K) = -17.25 ± 0.22 kcal/mol	Davies 1972, as quoted by Pedley 1986
0.065	6546.6	CCl2O (g) → [CCl2O]+ (g)	Δ_rH°(0 K) = 11.617 ± 0.040 (×1.646) eV	Ruscic W1RO
0.064	6587.5	CCl2O (g) → ClCO (g) + Cl (g)	Δ_rH°(0 K) = 75.62 ± 0.5 kcal/mol	Dixon 2000

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.148 of the Thermochemical Network (2023); available at ATcT.anl.gov
4		T. L. Nguyen, J. Peeters, J.-F. Müller, A. Perera, D. H. Bross, B. Ruscic, and J. F. Stanton, Methanediol from Cloud-Processed Formaldehyde is Only a Minor Source of Atmospheric Formic Acid Natl. Acad. Sci. 120, e2304650120/1-8 (2023) [DOI: 10.1073/pnas.2304650120]
5		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
6		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.