Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [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
229.30	230.16	± 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 76.4% of the provenance of Δ_fH° of HCCCl (g).
A total of 57 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
14.7	5888.8	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
13.5	5886.1	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
12.5	5887.8	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
8.6	5885.9	HCCCl (g) → 2 C (g) + H (g) + Cl (g)	Δ_rH°(0 K) = 365.34 ± 0.35 kcal/mol	Karton 2017
7.1	5879.9	ClCCCl (g) → 2 C (g) + 2 Cl (g)	Δ_rH°(0 K) = 341.20 ± 0.35 (×1.215) kcal/mol	Karton 2017
4.0	5877.4	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 20.79 ± 0.9 kcal/mol	Ruscic W1RO
1.8	5888.7	HCCCl (g) + CH4 (g) → HCCH (g) + CH3Cl (g)	Δ_rH°(0 K) = -2.24 ± 0.7 kcal/mol	Parthiban 2002, est unc
1.8	5887.7	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.79 ± 0.65 kcal/mol	Parthiban 2002, est unc
1.2	5877.2	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 19.72 ± 1.0 (×1.61) kcal/mol	Ruscic G4
1.1	5888.6	HCCCl (g) + CH4 (g) → HCCH (g) + CH3Cl (g)	Δ_rH°(0 K) = -2.21 ± 0.9 kcal/mol	Parthiban 2002, Ruscic W1RO
1.1	2720.4	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.23 ± 0.85 kcal/mol	Ruscic W1RO
1.0	5887.6	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.80 ± 0.85 kcal/mol	Parthiban 2002, Ruscic W1RO
1.0	5877.1	CCl2CCl2 (g) + 2 HCCH (g) → CH2CH2 (g) + 2 ClCCCl (g)	Δ_rH°(0 K) = 19.56 ± 1.1 (×1.61) kcal/mol	Ruscic G3X
1.0	2720.2	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 3.88 ± 0.90 kcal/mol	Ruscic G4
1.0	2720.1	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.10 ± 0.90 kcal/mol	Ruscic G3X
0.9	5887.4	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.76 ± 0.90 kcal/mol	Ruscic G4
0.9	5887.3	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.72 ± 0.90 kcal/mol	Ruscic G3X
0.9	5888.4	HCCCl (g) + CH4 (g) → HCCH (g) + CH3Cl (g)	Δ_rH°(0 K) = -1.09 ± 1.0 kcal/mol	Ruscic G4
0.8	2802.7	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	2802.4	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
67.3	Dichloroacetylene	ClCCCl (g)	232.71	236.02	± 0.73	kJ/mol	94.9268 ± 0.0024	7572-29-4*0
23.0	Acetylene	HCCH (g)	228.88	228.32	± 0.12	kJ/mol	26.0373 ± 0.0016	74-86-2*0
23.0	Acetylene cation	[HCCH]+ (g)	1328.89	1328.23	± 0.12	kJ/mol	26.0367 ± 0.0016	25641-79-6*0
18.5	1-Chloropropyne	CH3CCCl (g)	191.9	187.8	± 1.6	kJ/mol	74.5086 ± 0.0026	7747-84-4*0
18.3	Ethynylium	[CCH]+ (g)	1687.63	1690.97	± 0.15	kJ/mol	25.0288 ± 0.0016	16456-59-0*0
17.8	Tetrachloroethene	CCl2CCl2 (g)	-20.58	-21.45	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*0
17.8	Tetrachloroethene	CCl2CCl2 (l)		-61.17	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*500
16.7	Dichlorovinylidene	CCCl2 (g)	424.2	427.5	± 3.0	kJ/mol	94.9268 ± 0.0024	20394-25-6*0
16.7	Carbon	C (g)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
16.7	Carbon	C (g, triplet)	711.396	716.881	± 0.041	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	5887.8	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	5891.4	CCHCl (g) → HCCCl (g)	Δ_rH°(0 K) = -47.56 ± 1.2 kcal/mol	Ruscic W1RO
0.270	5891.2	CCHCl (g) → HCCCl (g)	Δ_rH°(0 K) = -47.61 ± 1.3 kcal/mol	Ruscic G4
0.268	5889.8	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	5891.1	CCHCl (g) → HCCCl (g)	Δ_rH°(0 K) = -47.95 ± 1.4 kcal/mol	Ruscic G3X
0.208	5886.1	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
0.178	5888.8	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	5891.3	CCHCl (g) → HCCCl (g)	Δ_rH°(0 K) = -48.20 ± 1.6 kcal/mol	Ruscic CBS-n
0.176	7932.4	CH3CCCl (g) + HCCH (g) → CH3CCH (g) + HCCCl (g)	Δ_rH°(0 K) = 0.04 ± 0.85 kcal/mol	Ruscic W1RO
0.157	7932.1	CH3CCCl (g) + HCCH (g) → CH3CCH (g) + HCCCl (g)	Δ_rH°(0 K) = 0.09 ± 0.90 kcal/mol	Ruscic G3X
0.157	7932.2	CH3CCCl (g) + HCCH (g) → CH3CCH (g) + HCCCl (g)	Δ_rH°(0 K) = -0.03 ± 0.90 kcal/mol	Ruscic G4
0.127	7932.3	CH3CCCl (g) + HCCH (g) → CH3CCH (g) + HCCCl (g)	Δ_rH°(0 K) = 0.17 ± 1.00 kcal/mol	Ruscic CBS-n
0.089	5885.9	HCCCl (g) → 2 C (g) + H (g) + Cl (g)	Δ_rH°(0 K) = 365.34 ± 0.35 kcal/mol	Karton 2017
0.058	5887.7	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.79 ± 0.65 kcal/mol	Parthiban 2002, est unc
0.034	5889.7	HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g)	Δ_rH°(0 K) = 3.03 ± 0.7 kcal/mol	Parthiban 2002, est unc
0.034	5887.6	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.80 ± 0.85 kcal/mol	Parthiban 2002, Ruscic W1RO
0.031	2720.4	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.23 ± 0.85 kcal/mol	Ruscic W1RO
0.030	5887.4	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.76 ± 0.90 kcal/mol	Ruscic G4
0.030	5887.3	HCCH (g) + ClCCCl (g) → 2 HCCCl (g)	Δ_rH°(0 K) = -0.72 ± 0.90 kcal/mol	Ruscic G3X
0.028	2720.2	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 3.88 ± 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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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 [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.