Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Chloroacetylene

Formula: HCCCl (g)

CAS RN: 593-63-5

ATcT ID: 593-63-5*0

SMILES: C#CCl

InChI: InChI=1S/C2HCl/c1-2-3/h1H

InChIKey: DIWKDXFZXXCDLF-UHFFFAOYSA-N

Hills Formula: C2H1Cl1

2D Image:

Aliases: HCCCl; Chloroacetylene; Chloroethyne; Monochloroacetylene; Monochloroethyne; Ethynyl chloride; ClCCH

Relative Molecular Mass: 60.4820 ± 0.0018

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
229.32	230.18	± 0.45	kJ/mol

3D Image of HCCCl (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 76.9% of the provenance of Δ_fH° of HCCCl (g).
A total of 55 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
14.4	6231.8	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
13.4	6229.1	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
12.7	6230.8	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
8.5	6228.9	HCCCl (g) → 2 C (g) + H (g) + Cl (g)	Δ_rH°(0 K) = 365.34 ± 0.35 kcal/mol	Karton 2017
7.9	6222.9	ClCCCl (g) → 2 C (g) + 2 Cl (g)	Δ_rH°(0 K) = 341.20 ± 0.35 (×1.139) kcal/mol	Karton 2017
3.9	6220.4	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 20.79 ± 0.9 kcal/mol	Ruscic W1RO
1.8	6230.7	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.79 ± 0.65 kcal/mol	Parthiban 2002, est unc
1.8	6231.7	HCCCl (g) + CH4 (g) → HCCH (g) + CH3Cl (g)	Δ_rH°(0 K) = -2.24 ± 0.7 kcal/mol	Parthiban 2002, est unc
1.1	6220.2	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 19.72 ± 1.0 (×1.646) kcal/mol	Ruscic G4
1.1	2817.4	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.23 ± 0.85 kcal/mol	Ruscic W1RO
1.1	6231.6	HCCCl (g) + CH4 (g) → HCCH (g) + CH3Cl (g)	Δ_rH°(0 K) = -2.21 ± 0.9 kcal/mol	Parthiban 2002, Ruscic W1RO
1.1	6230.6	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.80 ± 0.85 kcal/mol	Parthiban 2002, Ruscic W1RO
1.0	2817.1	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.10 ± 0.90 kcal/mol	Ruscic G3X
1.0	2817.2	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 3.88 ± 0.90 kcal/mol	Ruscic G4
0.9	6230.3	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.72 ± 0.90 kcal/mol	Ruscic G3X
0.9	6230.4	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.76 ± 0.90 kcal/mol	Ruscic G4
0.9	6220.1	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 19.56 ± 1.1 (×1.646) kcal/mol	Ruscic G3X
0.9	6231.4	HCCCl (g) + CH4 (g) → HCCH (g) + CH3Cl (g)	Δ_rH°(0 K) = -1.09 ± 1.0 kcal/mol	Ruscic G4
0.8	2899.7	ClCN (g) + HCCH (g) → HCCCl (g) + HCN (g)	Δ_rH°(0 K) = -1.29 ± 1.0 kcal/mol	Parthiban 2001, Parthiban 2002, Ruscic W1RO
0.8	2899.4	ClCN (g) + HCCH (g) → HCCCl (g) + HCN (g)	Δ_rH°(0 K) = -0.95 ± 1.0 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HCCCl (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
67.0	Dichloroacetylene	ClCCCl (g)	232.79	236.10	± 0.72	kJ/mol	94.9268 ± 0.0024	7572-29-4*0
22.2	Acetylene	HCCH (g)	228.86	228.30	± 0.12	kJ/mol	26.0373 ± 0.0016	74-86-2*0
22.2	Acetylene cation	[HCCH]+ (g)	1328.88	1328.21	± 0.12	kJ/mol	26.0367 ± 0.0016	25641-79-6*0
18.4	1-Chloropropyne	CH3CCCl (g)	192.0	187.9	± 1.6	kJ/mol	74.5086 ± 0.0026	7747-84-4*0
17.5	Ethynylium	[CCH]+ (g)	1687.62	1690.95	± 0.15	kJ/mol	25.0288 ± 0.0016	16456-59-0*0
17.4	Tetrachloroethene	CCl2CCl2 (g)	-20.56	-21.43	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*0
17.4	Tetrachloroethene	CCl2CCl2 (l)		-61.15	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*500
16.5	Dichlorovinylidene	CCCl2 (g)	424.3	427.6	± 3.0	kJ/mol	94.9268 ± 0.0024	20394-25-6*0
15.8	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
15.8	Carbon	C (g, triplet)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*1

Most Influential reactions involving HCCCl (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	6230.8	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	6234.4	CCHCl (g) → HCCCl (g)	Δ_rH°(0 K) = -47.56 ± 1.2 kcal/mol	Ruscic W1RO
0.270	6234.2	CCHCl (g) → HCCCl (g)	Δ_rH°(0 K) = -47.61 ± 1.3 kcal/mol	Ruscic G4
0.266	6232.8	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	6234.1	CCHCl (g) → HCCCl (g)	Δ_rH°(0 K) = -47.95 ± 1.4 kcal/mol	Ruscic G3X
0.207	6229.1	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
0.179	6231.8	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
0.178	6234.3	CCHCl (g) → HCCCl (g)	Δ_rH°(0 K) = -48.20 ± 1.6 kcal/mol	Ruscic CBS-n
0.175	8452.4	CH3CCCl (g) + HCCH (g) → CH3CCH (g) + HCCCl (g)	Δ_rH°(0 K) = 0.04 ± 0.85 kcal/mol	Ruscic W1RO
0.156	8452.1	CH3CCCl (g) + HCCH (g) → CH3CCH (g) + HCCCl (g)	Δ_rH°(0 K) = 0.09 ± 0.90 kcal/mol	Ruscic G3X
0.156	8452.2	CH3CCCl (g) + HCCH (g) → CH3CCH (g) + HCCCl (g)	Δ_rH°(0 K) = -0.03 ± 0.90 kcal/mol	Ruscic G4
0.127	8452.3	CH3CCCl (g) + HCCH (g) → CH3CCH (g) + HCCCl (g)	Δ_rH°(0 K) = 0.17 ± 1.00 kcal/mol	Ruscic CBS-n
0.088	6228.9	HCCCl (g) → 2 C (g) + H (g) + Cl (g)	Δ_rH°(0 K) = 365.34 ± 0.35 kcal/mol	Karton 2017
0.058	6230.7	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.79 ± 0.65 kcal/mol	Parthiban 2002, est unc
0.034	6230.6	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.80 ± 0.85 kcal/mol	Parthiban 2002, Ruscic W1RO
0.034	6232.7	HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g)	Δ_rH°(0 K) = 3.03 ± 0.7 kcal/mol	Parthiban 2002, est unc
0.031	2817.4	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.23 ± 0.85 kcal/mol	Ruscic W1RO
0.030	6230.4	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.76 ± 0.90 kcal/mol	Ruscic G4
0.030	6230.3	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.72 ± 0.90 kcal/mol	Ruscic G3X
0.027	2817.1	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.10 ± 0.90 kcal/mol	Ruscic G3X

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.