Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Dichloroacetylene

Formula: ClCCCl (g)

CAS RN: 7572-29-4

ATcT ID: 7572-29-4*0

SMILES: ClC#CCl

InChI: InChI=1S/C2Cl2/c3-1-2-4

InChIKey: ZMJOVJSTYLQINE-UHFFFAOYSA-N

Hills Formula: C2Cl2

2D Image:

Aliases: ClCCCl; Dichloroacetylene; Dichloroethyne; 1,2-Dichloroacetylene; 1,2-Dichloroethyne; Perchloroethyne; Perchloroacetylene; C2Cl2

Relative Molecular Mass: 94.9268 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
232.85	236.16	± 0.72	kJ/mol

3D Image of ClCCCl (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 78.5% of the provenance of Δ_fH° of ClCCCl (g).
A total of 51 contributors would be needed to account for 90% of the provenance.

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
18.8	6260.9	ClCCCl (g) → 2 C (g) + 2 Cl (g)	Δ_rH°(0 K) = 341.20 ± 0.35 (×1.114) kcal/mol	Karton 2017
14.3	6270.8	HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g)	Δ_rH°(0 K) = 2.93 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
9.4	6258.4	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 20.79 ± 0.9 kcal/mol	Ruscic W1RO
6.0	6267.1	HCCCl (g) + CH2CH2 (g) → CH2CHCl (g) + HCCH (g)	Δ_rH°(0 K) = -7.80 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
5.9	6269.8	HCCCl (g) + CH4 (g) → HCCH (g) + CH3Cl (g)	Δ_rH°(0 K) = -2.17 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
3.8	6266.9	HCCCl (g) → 2 C (g) + H (g) + Cl (g)	Δ_rH°(0 K) = 365.34 ± 0.35 kcal/mol	Karton 2017
2.8	6258.2	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 19.72 ± 1.0 (×1.646) kcal/mol	Ruscic G4
2.3	6258.1	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 19.56 ± 1.1 (×1.646) kcal/mol	Ruscic G3X
1.8	6270.7	HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g)	Δ_rH°(0 K) = 3.03 ± 0.7 kcal/mol	Parthiban 2002, est unc
1.8	6268.8	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.76 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
1.6	6258.3	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 19.24 ± 1.3 (×1.646) kcal/mol	Ruscic CBS-n
1.5	6260.8	ClCCCl (g) → 2 C (g) + 2 Cl (g)	Δ_rH°(0 K) = 341.64 ± 1.35 kcal/mol	Parthiban 2002
1.2	6260.7	ClCCCl (g) → 2 C (g) + 2 Cl (g)	Δ_rH°(0 K) = 341.41 ± 1.50 kcal/mol	Ruscic W1RO, Parthiban 2002
1.1	6260.4	ClCCCl (g) → 2 C (g) + 2 Cl (g)	Δ_rH°(0 K) = 342.79 ± 1.60 kcal/mol	Ruscic G4
1.1	6270.6	HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g)	Δ_rH°(0 K) = 3.01 ± 0.9 kcal/mol	Parthiban 2002, Ruscic W1RO
0.9	6260.3	ClCCCl (g) → 2 C (g) + 2 Cl (g)	Δ_rH°(0 K) = 342.72 ± 1.72 kcal/mol	Ruscic G3X
0.9	6263.4	ClCCCl (g) → 2 CCl (g)	Δ_rH°(0 K) = 150.56 ± 1.50 kcal/mol	Ruscic W1RO
0.8	6270.4	HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g)	Δ_rH°(0 K) = 1.85 ± 1.0 kcal/mol	Ruscic G4
0.8	6262.4	ClCCCl (g) + Cl2 (g) → CCl2CCl2 (g)	Δ_rH°(0 K) = -60.94 ± 1.2 kcal/mol	Ruscic W1RO
0.8	6263.2	ClCCCl (g) → 2 CCl (g)	Δ_rH°(0 K) = 149.77 ± 1.60 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of ClCCCl (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
66.9	Chloroacetylene	HCCCl (g)	229.36	230.23	± 0.45	kJ/mol	60.4820 ± 0.0018	593-63-5*0
25.6	Tetrachloroethene	CCl2CCl2 (g)	-20.52	-21.38	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*0
25.5	Tetrachloroethene	CCl2CCl2 (l)		-61.10	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*500
24.5	Dichlorovinylidene	CCCl2 (g)	424.4	427.6	± 3.0	kJ/mol	94.9268 ± 0.0024	20394-25-6*0
17.9	Pentachloroethyl	CCl3CCl2 (g)	28.9	27.1	± 1.3	kJ/mol	201.2849 ± 0.0048	7094-17-9*0
15.9	Chloromethane	CH3Cl (g)	-74.65	-82.58	± 0.17	kJ/mol	50.4872 ± 0.0012	74-87-3*0
15.8	Chloromethane cation	[CH3Cl]+ (g)	1014.63	1007.86	± 0.17	kJ/mol	50.4867 ± 0.0012	12538-71-5*0
15.6	Chloromethane	CH3Cl (l)	-106.44	-102.47	± 0.17	kJ/mol	50.4872 ± 0.0012	74-87-3*590
15.1	Hexachloroethane	CCl3CCl3 (g)	-144.1	-146.5	± 1.3	kJ/mol	236.7376 ± 0.0056	67-72-1*0
12.8	Bromomethane	CH3Br (g)	-20.45	-35.85	± 0.19	kJ/mol	94.9385 ± 0.0013	74-83-9*0

Most Influential reactions involving ClCCCl (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
0.394	6268.8	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.76 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.317	6265.4	CCCl2 (g) → ClCCCl (g)	Δ_rH°(0 K) = -45.61 ± 1.2 kcal/mol	Ruscic W1RO
0.270	6265.2	CCCl2 (g) → ClCCCl (g)	Δ_rH°(0 K) = -45.48 ± 1.3 kcal/mol	Ruscic G4
0.265	6270.8	HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g)	Δ_rH°(0 K) = 2.93 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.233	6265.1	CCCl2 (g) → ClCCCl (g)	Δ_rH°(0 K) = -45.83 ± 1.4 kcal/mol	Ruscic G3X
0.190	6260.9	ClCCCl (g) → 2 C (g) + 2 Cl (g)	Δ_rH°(0 K) = 341.20 ± 0.35 (×1.114) kcal/mol	Karton 2017
0.178	6265.3	CCCl2 (g) → ClCCCl (g)	Δ_rH°(0 K) = -46.45 ± 1.6 kcal/mol	Ruscic CBS-n
0.161	6258.4	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 20.79 ± 0.9 kcal/mol	Ruscic W1RO
0.058	6268.7	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.79 ± 0.65 kcal/mol	Parthiban 2002, est unc
0.054	6263.4	ClCCCl (g) → 2 CCl (g)	Δ_rH°(0 K) = 150.56 ± 1.50 kcal/mol	Ruscic W1RO
0.048	6258.2	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 19.72 ± 1.0 (×1.646) kcal/mol	Ruscic G4
0.047	6263.2	ClCCCl (g) → 2 CCl (g)	Δ_rH°(0 K) = 149.77 ± 1.60 kcal/mol	Ruscic G4
0.044	6262.4	ClCCCl (g) + Cl2 (g) → CCl2CCl2 (g)	Δ_rH°(0 K) = -60.94 ± 1.2 kcal/mol	Ruscic W1RO
0.041	6263.1	ClCCCl (g) → 2 CCl (g)	Δ_rH°(0 K) = 150.55 ± 1.72 kcal/mol	Ruscic G3X
0.039	6258.1	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 19.56 ± 1.1 (×1.646) kcal/mol	Ruscic G3X
0.038	6262.2	ClCCCl (g) + Cl2 (g) → CCl2CCl2 (g)	Δ_rH°(0 K) = -60.87 ± 1.3 kcal/mol	Ruscic G4
0.034	6268.6	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.80 ± 0.85 kcal/mol	Parthiban 2002, Ruscic W1RO
0.033	6270.7	HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g)	Δ_rH°(0 K) = 3.03 ± 0.7 kcal/mol	Parthiban 2002, est unc
0.032	6262.1	ClCCCl (g) + Cl2 (g) → CCl2CCl2 (g)	Δ_rH°(0 K) = -61.74 ± 1.4 kcal/mol	Ruscic G3X
0.030	6268.4	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.76 ± 0.90 kcal/mol	Ruscic G4

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.