Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

trans-1,2-Dichloroethene

Formula: CHClCHCl (g, trans)

CAS RN: 156-60-5

ATcT ID: 156-60-5*0

SMILES: C(\Cl)=C/Cl

InChI: InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+

InChIKey: KFUSEUYYWQURPO-OWOJBTEDSA-N

Hills Formula: C2H2Cl2

2D Image:

$C(\Cl)=C/Cl$

Aliases: trans-1,2-Dichloroethene; trans-1,2-Dichloroethylene; trans-Dichloroethene; trans-Dichloroethylene; (E)-1,2-Dichloroethene; (E)-1,2-Dichloroethylene; t-CHClCHCl; t-C2H2Cl2; R 1130t; HCC 1130t; NSC 60512; Acetylene dichloride; CHClCHCl

Relative Molecular Mass: 96.9427 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
5.66	0.24	± 0.56	kJ/mol

3D Image of CHClCHCl (g, trans)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CHClCHCl (g, trans)

The 20 contributors listed below account only for 72.3% of the provenance of Δ_fH° of CHClCHCl (g, trans).
A total of 71 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
11.5	6240.2	CH2CCl2 (l) + 2 O2 (g) → 2 CO2 (g) + 2 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -261.90 ± 0.30 kcal/mol	Sinke 1958, Cox 1970, Manion 2002
9.5	6240.1	CH2CCl2 (l) + 2 O2 (g) → 2 CO2 (g) + 2 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -1095.94 ± 1.38 kJ/mol	Mansson 1971
8.0	6238.1	CH2CCl2 (g) + HCl (g) → CH3CCl3 (g)	Δ_rG°(373.65 K) = 2.33 ± 0.45 kJ/mol	Hu 1972, 3rd Law, est unc
7.4	6170.2	CH3CCl3 (l) + 2 O2 (g) → 2 CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -264.83 ± 0.19 (×1.384) kcal/mol	Hu 1972
5.5	6237.1	CH2CCl2 (g) → CHClCHCl (g, trans)	Δ_rH°(560 K) = -3.29 ± 0.48 kJ/mol	Rozhnov 1974, Manion 2002, 2nd Law
5.1	6237.2	CH2CCl2 (g) → CHClCHCl (g, trans)	Δ_rH°(560 K) = -3.79 ± 0.4 (×1.242) kJ/mol	Rozhnov 1974, Manion 2002, 3rd Law
3.3	6236.6	CH2CCl2 (g) → CHClCHCl (g, cis)	Δ_rG°(560 K) = -6.01 ± 0.40 kJ/mol	Rozhnov 1974, Manion 2002, 3rd Law
2.8	6257.4	CCl2CCl2 (g) + CH2CH2 (g) → 2 CH2CCl2 (g)	Δ_rH°(0 K) = -5.63 ± 0.85 kcal/mol	Ruscic W1RO
2.5	6257.2	CCl2CCl2 (g) + CH2CH2 (g) → 2 CH2CCl2 (g)	Δ_rH°(0 K) = -4.75 ± 0.90 kcal/mol	Ruscic G4
2.5	6257.1	CCl2CCl2 (g) + CH2CH2 (g) → 2 CH2CCl2 (g)	Δ_rH°(0 K) = -4.83 ± 0.90 kcal/mol	Ruscic G3X
2.0	6257.3	CCl2CCl2 (g) + CH2CH2 (g) → 2 CH2CCl2 (g)	Δ_rH°(0 K) = -4.73 ± 1.00 kcal/mol	Ruscic CBS-n
1.7	6231.2	CHClCHCl (g, cis) → CHClCHCl (g, trans)	Δ_rG°(560 K) = 2.23 ± 0.30 kJ/mol	Rozhnov 1974, Manion 2002, 3rd Law
1.5	6232.4	CHClCHCl (g, cis) + CH2CH2 (g) → 2 CH2CHCl (g)	Δ_rH°(0 K) = -1.95 ± 0.85 kcal/mol	Ruscic W1RO
1.4	6231.1	CHClCHCl (g, cis) → CHClCHCl (g, trans)	Δ_rH°(560 K) = 2.77 ± 0.32 kJ/mol	Rozhnov 1974, Manion 2002, 2nd Law
1.3	6232.2	CHClCHCl (g, cis) + CH2CH2 (g) → 2 CH2CHCl (g)	Δ_rH°(0 K) = -1.66 ± 0.90 kcal/mol	Ruscic G4
1.3	6232.1	CHClCHCl (g, cis) + CH2CH2 (g) → 2 CH2CHCl (g)	Δ_rH°(0 K) = -1.71 ± 0.90 kcal/mol	Ruscic G3X
1.1	6232.3	CHClCHCl (g, cis) + CH2CH2 (g) → 2 CH2CHCl (g)	Δ_rH°(0 K) = -1.64 ± 1.00 kcal/mol	Ruscic CBS-n
1.0	6233.4	CHClCHCl (g, cis) + CH2 (g, singlet) → CH2CHCl (g) + CHCl (g, singlet)	Δ_rH°(0 K) = -20.26 ± 0.90 kcal/mol	Ruscic W1RO
1.0	6170.3	CH3CCl3 (l) + 2 O2 (g) → 2 CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -1112.09 ± 1.28 (×2.327) kJ/mol	Mansson 1971
0.9	6166.4	2 CH3CCl3 (g) → CCl3CCl3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 13.43 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHClCHCl (g, trans)

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
93.5	cis-1,2-Dichloroethene	CHClCHCl (g, cis)	$C(\Cl)=C\Cl$	3.83	-2.16	± 0.55	kJ/mol	96.9427 ± 0.0024	156-59-2*0
93.5	1,2-Dichloroethene	CHClCHCl (g)		3.83	-1.49	± 0.55	kJ/mol	96.9427 ± 0.0024	540-59-0*0
87.9	1,1-Dichloroethene	CH2CCl2 (g)		9.32	3.33	± 0.50	kJ/mol	96.9427 ± 0.0024	75-35-4*0
84.6	1,1-Dichloroethene	CH2CCl2 (l)			-23.43	± 0.51	kJ/mol	96.9427 ± 0.0024	75-35-4*500
60.6	1,1,1-Trichloroethane	CH3CCl3 (g)		-133.96	-144.53	± 0.52	kJ/mol	133.4033 ± 0.0031	71-55-6*0
58.4	1,1,1-Trichloroethane	CH3CCl3 (l)		-183.82	-177.17	± 0.53	kJ/mol	133.4033 ± 0.0031	71-55-6*500
27.2	Tetrachloroethene	CCl2CCl2 (g)		-20.52	-21.38	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*0
27.1	Tetrachloroethene	CCl2CCl2 (l)			-61.10	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*500
23.1	Pentachloroethane	CHCl2CCl3 (g)		-150.5	-156.4	± 1.9	kJ/mol	202.2928 ± 0.0048	76-01-7*0
20.4	Pentachloroethyl	CCl3CCl2 (g)		28.9	27.1	± 1.3	kJ/mol	201.2849 ± 0.0048	7094-17-9*0

Most Influential reactions involving CHClCHCl (g, trans)

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
0.437	6231.2	CHClCHCl (g, cis) → CHClCHCl (g, trans)	Δ_rG°(560 K) = 2.23 ± 0.30 kJ/mol	Rozhnov 1974, Manion 2002, 3rd Law
0.384	6231.1	CHClCHCl (g, cis) → CHClCHCl (g, trans)	Δ_rH°(560 K) = 2.77 ± 0.32 kJ/mol	Rozhnov 1974, Manion 2002, 2nd Law
0.299	6237.1	CH2CCl2 (g) → CHClCHCl (g, trans)	Δ_rH°(560 K) = -3.29 ± 0.48 kJ/mol	Rozhnov 1974, Manion 2002, 2nd Law
0.279	6237.2	CH2CCl2 (g) → CHClCHCl (g, trans)	Δ_rH°(560 K) = -3.79 ± 0.4 (×1.242) kJ/mol	Rozhnov 1974, Manion 2002, 3rd Law
0.007	6229.4	CHClCHCl (g, trans) → 2 C (g) + 2 H (g) + 2 Cl (g)	Δ_rH°(0 K) = 498.90 ± 1.50 kcal/mol	Ruscic W1RO
0.006	6229.2	CHClCHCl (g, trans) → 2 C (g) + 2 H (g) + 2 Cl (g)	Δ_rH°(0 K) = 498.57 ± 1.60 kcal/mol	Ruscic G4
0.005	6229.1	CHClCHCl (g, trans) → 2 C (g) + 2 H (g) + 2 Cl (g)	Δ_rH°(0 K) = 498.16 ± 1.72 kcal/mol	Ruscic G3X
0.003	6231.6	CHClCHCl (g, cis) → CHClCHCl (g, trans)	Δ_rH°(0 K) = 0.46 ± 0.85 kcal/mol	Ruscic W1RO
0.002	6231.3	CHClCHCl (g, cis) → CHClCHCl (g, trans)	Δ_rH°(0 K) = 0.45 ± 0.90 kcal/mol	Ruscic G3X
0.002	6231.4	CHClCHCl (g, cis) → CHClCHCl (g, trans)	Δ_rH°(0 K) = 0.47 ± 0.90 kcal/mol	Ruscic G4
0.002	6231.5	CHClCHCl (g, cis) → CHClCHCl (g, trans)	Δ_rH°(0 K) = 0.50 ± 1.0 kcal/mol	Ruscic CBS-n

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.