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:

C=CCl
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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
29.3821.80± 0.28kJ/mol

3D Image of CH2CHCl (g)

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

The 20 contributors listed below account only for 72.0% of the provenance of ΔfH° 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
12.95403.9 CH2CHCl (g) → 2 C (g) + 3 H (g) Cl (g) ΔrH°(0 K) = 2161.08 ± 0.70 kJ/molHarding 2007
12.25411.2 HCCH (g) HCl (g) → CH2CHCl (g) ΔrH°(0 K) = -107.17 ± 0.70 kJ/molHarding 2007
11.45407.1 CH2CHCl (g) H (g) → CH2CH2 (g) Cl (g) ΔrH°(0 K) = -65.15 ± 0.70 kJ/molHarding 2007
11.45406.7 CH2CHCl (g) H2 (g) → CH2CH2 (g) HCl (g) ΔrH°(0 K) = -60.54 ± 0.70 kJ/molHarding 2007
4.15408.1 CH2CHCl (g) CH3CH3 (g) → CH3CH2Cl (g) CH2CH2 (g) ΔrH°(0 K) = 0.49 ± 0.25 kcal/molKarton 2017, Karton 2011, Karton 2007, Karton 2006
3.45459.1 HCCCl (g) CH2CH2 (g) → CH2CHCl (g) HCCH (g) ΔrH°(0 K) = -7.80 ± 0.25 kcal/molKarton 2017, Karton 2011, Karton 2007, Karton 2006
2.95403.8 CH2CHCl (g) → 2 C (g) + 3 H (g) Cl (g) ΔrH°(0 K) = 516.46 ± 0.35 kcal/molKarton 2017
1.85409.1 CH2CHCl (g) → [CH2CH]+ (g) Cl (g) ΔrH°(0 K) = 12.530 ± 0.010 eVShuman 2008
1.55412.2 CH3CHCl2 (g) → CH2CHCl (g) HCl (g) ΔrG°(420.5 K) = 0.8 ± 0.7 kJ/molLevanova 1976, Manion 2002, 3rd Law
1.45424.4 CHClCHCl (g, cis) CH2CH2 (g) → 2 CH2CHCl (g) ΔrH°(0 K) = -1.95 ± 0.85 kcal/molRuscic W1RO
1.25424.1 CHClCHCl (g, cis) CH2CH2 (g) → 2 CH2CHCl (g) ΔrH°(0 K) = -1.71 ± 0.90 kcal/molRuscic G3X
1.25424.2 CHClCHCl (g, cis) CH2CH2 (g) → 2 CH2CHCl (g) ΔrH°(0 K) = -1.66 ± 0.90 kcal/molRuscic G4
1.15414.1 CH2CHCl (cr,l) + 5/2 O2 (g) → 2 CO2 (g) H2O (cr,l) HCl (aq, 600 H2O) ΔrH°(298.15 K) = -1241.1 ± 1.9 kJ/molJoshi 1964, Sinke 1958, Manion 2002
1.05415.1 CH3CHCl2 (cr,l) → CH2CHCl (g) HCl (g) ΔrH°(308 K) = 93.24 ± 0.7 kJ/molLevanova 1976, Manion 2002, 2nd Law
1.05424.3 CHClCHCl (g, cis) CH2CH2 (g) → 2 CH2CHCl (g) ΔrH°(0 K) = -1.64 ± 1.00 kcal/molRuscic CBS-n
0.72397.1 CH2CH2 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -1411.18 ± 0.30 kJ/molRossini 1937
0.62245.1 H2 (g) C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
0.45409.3 CH2CHCl (g) → [CH2CH]+ (g) Cl (g) ΔrH°(0 K) = 12.538 ± 0.02 eVSheng 1995
0.4120.2 1/2 O2 (g) H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.45337.1 CH3CH2Cl (g) + 3 O2 (g) → 2 CO2 (g) HCl (aq, 600 H2O) + 2 H2O (cr,l) ΔrH°(298.15 K) = -1413.04 ± 0.59 kJ/molFletcher 1971

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
43.3 1,1-DichloroethaneCH3CHCl2 (g)CC(Cl)Cl-120.17-132.95± 0.43kJ/mol98.9586 ±
0.0024
75-34-3*0
42.1 1,1-DichloroethaneCH3CHCl2 (cr,l)CC(Cl)Cl-163.76± 0.48kJ/mol98.9586 ±
0.0024
75-34-3*500
30.0 EthyleneCH2CH2 (g)C=C60.8952.38± 0.12kJ/mol28.0532 ±
0.0016
74-85-1*0
29.9 Ethylene cation[CH2CH2]+ (g)C=[CH2+]1075.211067.99± 0.12kJ/mol28.0526 ±
0.0016
34470-02-5*0
25.2 Vinylium[CH2CH]+ (g)[CH+]1[CH][H]11119.081115.63± 0.55kJ/mol27.0447 ±
0.0016
14604-48-9*0
24.6 Vinyl bromideCH2CHBr (g)C=CBr88.6973.89± 0.56kJ/mol106.9492 ±
0.0019
593-60-2*0
23.4 Vinyl chlorideCH2CHCl (cr,l)C=CCl-3.610.96± 0.91kJ/mol62.4979 ±
0.0018
75-01-4*500
22.2 CarbonC (g)[C]711.404716.889± 0.044kJ/mol12.01070 ±
0.00080
7440-44-0*0
22.2 CarbonC (g, triplet)[C]711.404716.889± 0.044kJ/mol12.01070 ±
0.00080
7440-44-0*1
22.2 CarbonC (g, quintuplet)[C]1114.9671120.114± 0.044kJ/mol12.01070 ±
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
0.7865413.1 CH2CHCl (cr,l) → CH2CHCl (g) ΔrH°(298.15 K) = 21.1 ± 1.0 kJ/molManion 2002
0.3855415.1 CH3CHCl2 (cr,l) → CH2CHCl (g) HCl (g) ΔrH°(308 K) = 93.24 ± 0.7 kJ/molLevanova 1976, Manion 2002, 2nd Law
0.3195409.1 CH2CHCl (g) → [CH2CH]+ (g) Cl (g) ΔrH°(0 K) = 12.530 ± 0.010 eVShuman 2008
0.3175412.2 CH3CHCl2 (g) → CH2CHCl (g) HCl (g) ΔrG°(420.5 K) = 0.8 ± 0.7 kJ/molLevanova 1976, Manion 2002, 3rd Law
0.2085459.1 HCCCl (g) CH2CH2 (g) → CH2CHCl (g) HCCH (g) ΔrH°(0 K) = -7.80 ± 0.25 kcal/molKarton 2017, Karton 2011, Karton 2007, Karton 2006
0.1737348.4 CH2CCHCl (g) CH2CH2 (g) → CH2CCH2 (g) CH2CHCl (g) ΔrH°(0 K) = -3.82 ± 0.9 kcal/molRuscic W1RO
0.1735419.5 (NN)CClCH3 (g) → CH2CHCl (g) N2 (g) ΔrH°(0 K) = -53.40 ± 1.50 kcal/molRuscic W1RO
0.1605434.4 CHClCCl2 (g) CH2CH2 (g) → CH2CHCl (g) CH2CCl2 (g) ΔrH°(0 K) = -3.23 ± 0.85 kcal/molRuscic W1RO
0.1525419.3 (NN)CClCH3 (g) → CH2CHCl (g) N2 (g) ΔrH°(0 K) = -52.84 ± 1.60 kcal/molRuscic G4
0.1515411.2 HCCH (g) HCl (g) → CH2CHCl (g) ΔrH°(0 K) = -107.17 ± 0.70 kJ/molHarding 2007
0.1445403.9 CH2CHCl (g) → 2 C (g) + 3 H (g) Cl (g) ΔrH°(0 K) = 2161.08 ± 0.70 kJ/molHarding 2007
0.1435434.1 CHClCCl2 (g) CH2CH2 (g) → CH2CHCl (g) CH2CCl2 (g) ΔrH°(0 K) = -2.80 ± 0.90 kcal/molRuscic G3X
0.1435434.2 CHClCCl2 (g) CH2CH2 (g) → CH2CHCl (g) CH2CCl2 (g) ΔrH°(0 K) = -2.74 ± 0.90 kcal/molRuscic G4
0.1407348.2 CH2CCHCl (g) CH2CH2 (g) → CH2CCH2 (g) CH2CHCl (g) ΔrH°(0 K) = -3.51 ± 1.0 kcal/molRuscic G4
0.1385406.7 CH2CHCl (g) H2 (g) → CH2CH2 (g) HCl (g) ΔrH°(0 K) = -60.54 ± 0.70 kJ/molHarding 2007
0.1385407.1 CH2CHCl (g) H (g) → CH2CH2 (g) Cl (g) ΔrH°(0 K) = -65.15 ± 0.70 kJ/molHarding 2007
0.1315419.2 (NN)CClCH3 (g) → CH2CHCl (g) N2 (g) ΔrH°(0 K) = -53.19 ± 1.72 kcal/molRuscic G3X
0.1165434.3 CHClCCl2 (g) CH2CH2 (g) → CH2CHCl (g) CH2CCl2 (g) ΔrH°(0 K) = -2.73 ± 1.00 kcal/molRuscic CBS-n
0.1167348.1 CH2CCHCl (g) CH2CH2 (g) → CH2CCH2 (g) CH2CHCl (g) ΔrH°(0 K) = -3.60 ± 1.1 kcal/molRuscic G3X
0.1045408.1 CH2CHCl (g) CH3CH3 (g) → CH3CH2Cl (g) CH2CH2 (g) ΔrH°(0 K) = 0.49 ± 0.25 kcal/molKarton 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 21st 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.