Selected ATcT [1, 2] enthalpy of formation based on version 1.122g of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122e [4] to include results centered on the determination of the appearance energy of CH₃⁺ from CH₄. [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
1,1,1,2-Tetrachloroethane	CH2ClCCl3 (g)		-144.6	-153.1	± 1.3	kJ/mol	167.8481 ± 0.0039	630-20-6*0

Representative Geometry of CH2ClCCl3 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH2ClCCl3 (g)

The 14 contributors listed below account for 90.9% of the provenance of Δ_fH° of CH2ClCCl3 (g).

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
23.1	4221.1	CH2ClCCl3 (cr,l) → CH2ClCCl3 (g)	Δ_rH°(298.15 K) = 41.1 ± 1.5 kJ/mol	Gundry 1978, Manion 2002, est unc
16.7	4222.1	CH2ClCCl3 (cr,l) + H2O (cr,l) + 3/2 O2 (g) → 2 CO2 (g) + 4 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -973.89 ± 1.28 kJ/mol	Gundry 1978
9.5	4219.4	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -4.71 ± 0.9 kcal/mol	Ruscic W1RO
7.7	4219.2	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -3.96 ± 1.0 kcal/mol	Ruscic G4
6.3	4219.1	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -3.71 ± 1.1 kcal/mol	Ruscic G3X
4.5	4219.3	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -3.81 ± 1.3 kcal/mol	Ruscic CBS-n
3.9	4218.4	CH2ClCCl3 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 591.86 ± 1.50 kcal/mol	Ruscic W1RO
3.7	4220.4	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.95 ± 0.9 kcal/mol	Ruscic W1RO
3.4	4218.2	CH2ClCCl3 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 592.98 ± 1.60 kcal/mol	Ruscic G4
3.0	4220.2	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.40 ± 1.0 kcal/mol	Ruscic G4
3.0	4218.1	CH2ClCCl3 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 593.28 ± 1.72 kcal/mol	Ruscic G3X
2.5	4220.1	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.34 ± 1.1 kcal/mol	Ruscic G3X
1.8	4220.3	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.50 ± 1.3 kcal/mol	Ruscic CBS-n
1.2	4215.4	CHCl2CHCl2 (g) + CH3CH3 (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -6.93 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2ClCCl3 (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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
48.3	1,1,1,2-Tetrachloroethane	CH2ClCCl3 (cr,l)			-193.5	± 1.1	kJ/mol	167.8481 ± 0.0039	630-20-6*500
36.0	1,1,2,2-Tetrachloroethane	CHCl2CHCl2 (g)		-146.9	-156.3	± 1.5	kJ/mol	167.8481 ± 0.0039	79-34-5*0
35.9	1,1,2,2-Tetrachloroethane	CHCl2CHCl2 (cr,l)		-173.1	-202.0	± 1.5	kJ/mol	167.8481 ± 0.0039	79-34-5*500
14.5	1,1,1-Trichloroethane	CH3CCl3 (g)		-134.34	-144.92	± 0.48	kJ/mol	133.4033 ± 0.0031	71-55-6*0
14.0	1,1,1-Trichloroethane	CH3CCl3 (l)			-177.55	± 0.49	kJ/mol	133.4033 ± 0.0031	71-55-6*500
11.3	1,1-Dichloroethane	CH3CHCl2 (g)		-120.33	-133.11	± 0.44	kJ/mol	98.9586 ± 0.0024	75-34-3*0
10.3	1,1-Dichloroethene	CH2CCl2 (g)		8.92	2.93	± 0.49	kJ/mol	96.9427 ± 0.0024	75-35-4*0
9.9	1,1-Dichloroethene	CH2CCl2 (l)			-23.81	± 0.50	kJ/mol	96.9427 ± 0.0024	75-35-4*500
9.2	1,1-Dichloroethane	CH3CHCl2 (cr,l)			-163.91	± 0.48	kJ/mol	98.9586 ± 0.0024	75-34-3*500
9.1	cis-1,2-Dichloroethene	CHClCHCl (g, cis)	$C(\Cl)=C\Cl$	3.45	-2.54	± 0.54	kJ/mol	96.9427 ± 0.0024	156-59-2*0

Most Influential reactions involving CH2ClCCl3 (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
0.639	4221.1	CH2ClCCl3 (cr,l) → CH2ClCCl3 (g)	Δ_rH°(298.15 K) = 41.1 ± 1.5 kJ/mol	Gundry 1978, Manion 2002, est unc
0.164	4220.4	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.95 ± 0.9 kcal/mol	Ruscic W1RO
0.133	4220.2	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.40 ± 1.0 kcal/mol	Ruscic G4
0.115	4219.4	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -4.71 ± 0.9 kcal/mol	Ruscic W1RO
0.110	4220.1	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.34 ± 1.1 kcal/mol	Ruscic G3X
0.093	4219.2	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -3.96 ± 1.0 kcal/mol	Ruscic G4
0.079	4220.3	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.50 ± 1.3 kcal/mol	Ruscic CBS-n
0.077	4219.1	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -3.71 ± 1.1 kcal/mol	Ruscic G3X
0.055	4219.3	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -3.81 ± 1.3 kcal/mol	Ruscic CBS-n
0.039	4218.4	CH2ClCCl3 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 591.86 ± 1.50 kcal/mol	Ruscic W1RO
0.035	4218.2	CH2ClCCl3 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 592.98 ± 1.60 kcal/mol	Ruscic G4
0.030	4218.1	CH2ClCCl3 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 593.28 ± 1.72 kcal/mol	Ruscic G3X

References (for your convenience, also available in RIS and BibTex format)

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. 1.122g of the Thermochemical Network (2019); available at ATcT.anl.gov
4		J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison, Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate. J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
5		Y.-C. Chang, B. Xiong, D. H. Bross, B. Ruscic, and C. Y. Ng, A Vacuum Ultraviolet laser Pulsed Field Ionization-Photoion Study of Methane (CH4): Determination of the Appearance Energy of Methylium From Methane with Unprecedented Precision and the Resulting Impact on the Bond Dissociation Energies of CH4 and CH4+. Phys. Chem. Chem. Phys. 19, 9592-9605 (2017) [DOI: 10.1039/c6cp08200a] (part of 2017 PCCP Hot Articles collection)
6		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]

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.

Selected ATcT [1, 2] enthalpy of formation based on version 1.122g of the Thermochemical Network [3]

Representative Geometry of CH2ClCCl3 (g)

Top contributors to the provenance of ΔfH° of CH2ClCCl3 (g)

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH2ClCCl3 (g)

Most Influential reactions involving CH2ClCCl3 (g)

Top contributors to the provenance of Δ_fH° of CH2ClCCl3 (g)

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2ClCCl3 (g)