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].

1,2-Dichloroethane

Formula: CH2ClCH2Cl (g)

CAS RN: 107-06-2

ATcT ID: 107-06-2*0

SMILES: C(Cl)CCl

InChI: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

InChIKey: WSLDOOZREJYCGB-UHFFFAOYSA-N

Hills Formula: C2H4Cl2

2D Image:

Aliases: CH2ClCH2Cl; 1,2-Dichloroethane; Dichloroethane; alpha,beta-Dichloroethane; 1,2-Ethylene dichloride; sym-Dichloroethane; s-Dichloroethane; Ethylene dichloride; Ethylene chloride; Ethane dichloride; 1,2-Bichloroethane; Glycol dichloride; Glycol chloride; Freon 150; CFC 150; NCI-C00511; RCRA U077; UN 1184; Brocide; Dutch liquid; Dutch oil; Borer sol; Destruxol borer-sol; Dichloremulsion; Di-chlor-mulsion; Dichloro-1,2-ethane; 1,2-DCE; EDC; DCE; ENT 1656; CClH2CClH2; (CH2Cl)2; (CClH2)2

Relative Molecular Mass: 98.9586 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-118.49	-130.44	± 0.53	kJ/mol

3D Image of CH2ClCH2Cl (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH2ClCH2Cl (g)

The 10 contributors listed below account for 90.3% of the provenance of Δ_fH° of CH2ClCH2Cl (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
67.0	6154.1	CH2CH2 (g) + Cl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(355 K) = -43.653 ± 0.150 kcal/mol	Conn 1938
9.6	6155.3	CH2ClCH2Cl (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 2 HCl (aq, 600 H2O) + H2O (cr,l)	Δ_rH°(298.15 K) = -296.62 ± 0.40 kcal/mol	Sinke 1958
1.9	6158.5	CH3CHCl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(0 K) = -0.03 ± 0.85 kcal/mol	Ruscic W1RO
1.8	6152.4	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.29 ± 0.85 kcal/mol	Ruscic W1RO
1.6	6158.3	CH3CHCl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(0 K) = 0.37 ± 0.90 kcal/mol	Ruscic G4
1.6	6158.2	CH3CHCl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(0 K) = 0.57 ± 0.90 kcal/mol	Ruscic G3X
1.6	6153.1	CH2ClCH2Cl (g) + 2 H2 (g) → CH3CH3 (g) + 2 HCl (g)	Δ_rH°(523.15 K) = -35.32 ± 0.50 (×1.915) kcal/mol	Lacher 1967, est unc
1.6	6152.1	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.03 ± 0.90 kcal/mol	Ruscic G3X
1.6	6152.2	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.05 ± 0.90 kcal/mol	Ruscic G4
1.5	6155.1	CH2ClCH2Cl (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 2 HCl (aq, 600 H2O) + H2O (cr,l)	Δ_rH°(298.15 K) = -295.51 ± 1.0 kcal/mol	Hu 1969, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2ClCH2Cl (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
94.6	1,2-Dichloroethane	CH2ClCH2Cl (cr,l)		-165.64	± 0.56	kJ/mol	98.9586 ± 0.0024	107-06-2*500
16.4	Ethylene	CH2CH2 (g)	60.91	52.40	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
16.3	Ethylene cation	[CH2CH2]+ (g)	1075.23	1068.01	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
12.1	Chloroethane	CH3CH2Cl (g)	-96.94	-111.53	± 0.25	kJ/mol	64.5138 ± 0.0019	75-00-3*0
11.9	Chloroethane	CH3CH2Cl (cr,l)	-134.33	-135.95	± 0.25	kJ/mol	64.5138 ± 0.0019	75-00-3*500
10.0	Ethane	CH3CH3 (g)	-68.39	-84.01	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
9.5	1,1-Dichloroethane	CH3CHCl2 (g)	-120.15	-132.92	± 0.43	kJ/mol	98.9586 ± 0.0024	75-34-3*0
8.3	Carbon	C (g)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
8.3	Carbon	C (g, triplet)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
8.3	Carbon cation	C+ (g)	1797.845	1803.443	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0

Most Influential reactions involving CH2ClCH2Cl (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
0.987	6156.1	CH2ClCH2Cl (cr,l) → CH2ClCH2Cl (g)	Δ_rH°(298.15 K) = 35.22 ± 0.18 kJ/mol	Majer 1985
0.697	6154.1	CH2CH2 (g) + Cl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(355 K) = -43.653 ± 0.150 kcal/mol	Conn 1938
0.035	6152.4	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.29 ± 0.85 kcal/mol	Ruscic W1RO
0.033	6158.5	CH3CHCl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(0 K) = -0.03 ± 0.85 kcal/mol	Ruscic W1RO
0.031	6152.1	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.03 ± 0.90 kcal/mol	Ruscic G3X
0.031	6152.2	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.05 ± 0.90 kcal/mol	Ruscic G4
0.029	6158.2	CH3CHCl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(0 K) = 0.57 ± 0.90 kcal/mol	Ruscic G3X
0.029	6158.3	CH3CHCl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(0 K) = 0.37 ± 0.90 kcal/mol	Ruscic G4
0.025	6152.3	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.05 ± 1.00 kcal/mol	Ruscic CBS-n
0.024	6158.4	CH3CHCl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(0 K) = 0.51 ± 1.00 kcal/mol	Ruscic CBS-n
0.017	6153.1	CH2ClCH2Cl (g) + 2 H2 (g) → CH3CH3 (g) + 2 HCl (g)	Δ_rH°(523.15 K) = -35.32 ± 0.50 (×1.915) kcal/mol	Lacher 1967, est unc
0.007	6151.5	CH2ClCH2Cl (g) → 2 C (g) + 4 H (g) + 2 Cl (g)	Δ_rH°(0 K) = 633.48 ± 1.50 kcal/mol	Ruscic W1RO, Parthiban 2002
0.006	6151.3	CH2ClCH2Cl (g) → 2 C (g) + 4 H (g) + 2 Cl (g)	Δ_rH°(0 K) = 632.21 ± 1.60 kcal/mol	Ruscic G4
0.005	6151.2	CH2ClCH2Cl (g) → 2 C (g) + 4 H (g) + 2 Cl (g)	Δ_rH°(0 K) = 632.05 ± 1.72 kcal/mol	Ruscic G3X

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.