Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Vinyl chloride

Formula: CH2CHCl (g)

CAS RN: 75-01-4

ATcT ID: 75-01-4*0

SMILES: C=CCl

InChI: InChI=1S/C2H3Cl/c1-2-3/h2H,1H2

InChIKey: BZHJMEDXRYGGRV-UHFFFAOYSA-N

Hills Formula: C2H3Cl1

2D Image:

Aliases: CH2CHCl; Vinyl chloride; 1-Chloroethene; 1-Chloroethylene; Chloroethene; Chloroethylene; Monochloroethene; Monochloroethylene; F 1140; R 1140; VCM; Vinyl C monomer; Vinyl chloride monomer; H2C=CHCl

Relative Molecular Mass: 62.4979 ± 0.0018

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
29.38	21.80	± 0.28	kJ/mol

3D Image of CH2CHCl (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH2CHCl (g)

The 20 contributors listed below account only for 72.0% of the provenance of Δ_fH° of CH2CHCl (g).
A total of 141 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
12.9	5403.9	CH2CHCl (g) → 2 C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 2161.08 ± 0.70 kJ/mol	Harding 2007
12.2	5411.2	HCCH (g) + HCl (g) → CH2CHCl (g)	Δ_rH°(0 K) = -107.17 ± 0.70 kJ/mol	Harding 2007
11.4	5407.1	CH2CHCl (g) + H (g) → CH2CH2 (g) + Cl (g)	Δ_rH°(0 K) = -65.15 ± 0.70 kJ/mol	Harding 2007
11.4	5406.7	CH2CHCl (g) + H2 (g) → CH2CH2 (g) + HCl (g)	Δ_rH°(0 K) = -60.54 ± 0.70 kJ/mol	Harding 2007
4.1	5408.1	CH2CHCl (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH2CH2 (g)	Δ_rH°(0 K) = 0.49 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
3.4	5459.1	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
2.9	5403.8	CH2CHCl (g) → 2 C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 516.46 ± 0.35 kcal/mol	Karton 2017
1.8	5409.1	CH2CHCl (g) → [CH2CH]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.530 ± 0.010 eV	Shuman 2008
1.5	5412.2	CH3CHCl2 (g) → CH2CHCl (g) + HCl (g)	Δ_rG°(420.5 K) = 0.8 ± 0.7 kJ/mol	Levanova 1976, Manion 2002, 3rd Law
1.4	5424.4	CHClCHCl (g, cis) + CH2CH2 (g) → 2 CH2CHCl (g)	Δ_rH°(0 K) = -1.95 ± 0.85 kcal/mol	Ruscic W1RO
1.2	5424.1	CHClCHCl (g, cis) + CH2CH2 (g) → 2 CH2CHCl (g)	Δ_rH°(0 K) = -1.71 ± 0.90 kcal/mol	Ruscic G3X
1.2	5424.2	CHClCHCl (g, cis) + CH2CH2 (g) → 2 CH2CHCl (g)	Δ_rH°(0 K) = -1.66 ± 0.90 kcal/mol	Ruscic G4
1.1	5414.1	CH2CHCl (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -1241.1 ± 1.9 kJ/mol	Joshi 1964, Sinke 1958, Manion 2002
1.0	5415.1	CH3CHCl2 (cr,l) → CH2CHCl (g) + HCl (g)	Δ_rH°(308 K) = 93.24 ± 0.7 kJ/mol	Levanova 1976, Manion 2002, 2nd Law
1.0	5424.3	CHClCHCl (g, cis) + CH2CH2 (g) → 2 CH2CHCl (g)	Δ_rH°(0 K) = -1.64 ± 1.00 kcal/mol	Ruscic CBS-n
0.7	2397.1	CH2CH2 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -1411.18 ± 0.30 kJ/mol	Rossini 1937
0.6	2245.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.4	5409.3	CH2CHCl (g) → [CH2CH]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.538 ± 0.02 eV	Sheng 1995
0.4	120.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.4	5337.1	CH3CH2Cl (g) + 3 O2 (g) → 2 CO2 (g) + HCl (aq, 600 H2O) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -1413.04 ± 0.59 kJ/mol	Fletcher 1971

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2CHCl (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
43.3	1,1-Dichloroethane	CH3CHCl2 (g)	-120.17	-132.95	± 0.43	kJ/mol	98.9586 ± 0.0024	75-34-3*0
42.1	1,1-Dichloroethane	CH3CHCl2 (cr,l)		-163.76	± 0.48	kJ/mol	98.9586 ± 0.0024	75-34-3*500
30.0	Ethylene	CH2CH2 (g)	60.89	52.38	± 0.12	kJ/mol	28.0532 ± 0.0016	74-85-1*0
29.9	Ethylene cation	[CH2CH2]+ (g)	1075.21	1067.99	± 0.12	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
25.2	Vinylium	[CH2CH]+ (g)	1119.08	1115.63	± 0.55	kJ/mol	27.0447 ± 0.0016	14604-48-9*0
24.6	Vinyl bromide	CH2CHBr (g)	88.69	73.89	± 0.56	kJ/mol	106.9492 ± 0.0019	593-60-2*0
23.4	Vinyl chloride	CH2CHCl (cr,l)	-3.61	0.96	± 0.91	kJ/mol	62.4979 ± 0.0018	75-01-4*500
22.2	Carbon	C (g)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
22.2	Carbon	C (g, triplet)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
22.2	Carbon	C (g, quintuplet)	1114.967	1120.114	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*3

Most Influential reactions involving CH2CHCl (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
0.786	5413.1	CH2CHCl (cr,l) → CH2CHCl (g)	Δ_rH°(298.15 K) = 21.1 ± 1.0 kJ/mol	Manion 2002
0.385	5415.1	CH3CHCl2 (cr,l) → CH2CHCl (g) + HCl (g)	Δ_rH°(308 K) = 93.24 ± 0.7 kJ/mol	Levanova 1976, Manion 2002, 2nd Law
0.319	5409.1	CH2CHCl (g) → [CH2CH]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.530 ± 0.010 eV	Shuman 2008
0.317	5412.2	CH3CHCl2 (g) → CH2CHCl (g) + HCl (g)	Δ_rG°(420.5 K) = 0.8 ± 0.7 kJ/mol	Levanova 1976, Manion 2002, 3rd Law
0.208	5459.1	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
0.173	7348.4	CH2CCHCl (g) + CH2CH2 (g) → CH2CCH2 (g) + CH2CHCl (g)	Δ_rH°(0 K) = -3.82 ± 0.9 kcal/mol	Ruscic W1RO
0.173	5419.5	(NN)CClCH3 (g) → CH2CHCl (g) + N2 (g)	Δ_rH°(0 K) = -53.40 ± 1.50 kcal/mol	Ruscic W1RO
0.160	5434.4	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -3.23 ± 0.85 kcal/mol	Ruscic W1RO
0.152	5419.3	(NN)CClCH3 (g) → CH2CHCl (g) + N2 (g)	Δ_rH°(0 K) = -52.84 ± 1.60 kcal/mol	Ruscic G4
0.151	5411.2	HCCH (g) + HCl (g) → CH2CHCl (g)	Δ_rH°(0 K) = -107.17 ± 0.70 kJ/mol	Harding 2007
0.144	5403.9	CH2CHCl (g) → 2 C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 2161.08 ± 0.70 kJ/mol	Harding 2007
0.143	5434.1	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -2.80 ± 0.90 kcal/mol	Ruscic G3X
0.143	5434.2	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -2.74 ± 0.90 kcal/mol	Ruscic G4
0.140	7348.2	CH2CCHCl (g) + CH2CH2 (g) → CH2CCH2 (g) + CH2CHCl (g)	Δ_rH°(0 K) = -3.51 ± 1.0 kcal/mol	Ruscic G4
0.138	5406.7	CH2CHCl (g) + H2 (g) → CH2CH2 (g) + HCl (g)	Δ_rH°(0 K) = -60.54 ± 0.70 kJ/mol	Harding 2007
0.138	5407.1	CH2CHCl (g) + H (g) → CH2CH2 (g) + Cl (g)	Δ_rH°(0 K) = -65.15 ± 0.70 kJ/mol	Harding 2007
0.131	5419.2	(NN)CClCH3 (g) → CH2CHCl (g) + N2 (g)	Δ_rH°(0 K) = -53.19 ± 1.72 kcal/mol	Ruscic G3X
0.116	5434.3	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -2.73 ± 1.00 kcal/mol	Ruscic CBS-n
0.116	7348.1	CH2CCHCl (g) + CH2CH2 (g) → CH2CCH2 (g) + CH2CHCl (g)	Δ_rH°(0 K) = -3.60 ± 1.1 kcal/mol	Ruscic G3X
0.104	5408.1	CH2CHCl (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH2CH2 (g)	Δ_rH°(0 K) = 0.49 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006

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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
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		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.