Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Chloroethane

Formula: CH3CH2Cl (cr,l)

CAS RN: 75-00-3

ATcT ID: 75-00-3*500

SMILES: CCCl

InChI: InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3

InChIKey: HRYZWHHZPQKTII-UHFFFAOYSA-N

Hills Formula: C2H5Cl1

2D Image:

Aliases: CH3CH2Cl; Chloroethane; Ethyl chloride; Monochloroethane; Monochlorethane; Hydrochloric ether; CH3CH2Cl g; CH3CH2Cl l; CH3CH2Cl cr, l; CH3CH2Cl cr,l; C2H5Cl g; C2H5Cl l; C2H5Cl cr, l; C2H5Cl cr,l; F 160; R 160; Aethylis; Aethylis chloridum; Anodynon; Chelen; Chlorene; Chlorethyl; Chloridum; Chloryl; Chloryl Anesthetic; Chloryle anesthetic; Cloretilo; Dublofix; Ether chloratus; Ether hydrochloric; Ether muriatic; Kelene; Muriatic ether; Narcotile

Relative Molecular Mass: 64.5138 ± 0.0019

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-134.34	-135.96	± 0.25	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3CH2Cl (cr,l)

The 20 contributors listed below account only for 77.0% of the provenance of Δ_fH° of CH3CH2Cl (cr,l).
A total of 91 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
34.5	6020.1	CH2CH2 (g) + HCl (g) → CH3CH2Cl (g)	Δ_rG°(471 K) = -10.007 ± 0.350 kJ/mol	Lane 1953, 3rd Law
15.1	6017.1	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
9.1	6020.3	CH2CH2 (g) + HCl (g) → CH3CH2Cl (g)	Δ_rG°(486.9 K) = -8.75 ± 0.47 (×1.445) kJ/mol	Howlett 1955, 3rd Law
3.4	6088.1	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
2.3	6013.8	CH3CH2Cl (g) → 2 C (g) + 5 H (g) + Cl (g)	Δ_rH°(0 K) = 650.11 ± 0.35 kcal/mol	Karton 2017
1.1	6024.4	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.29 ± 0.85 kcal/mol	Ruscic W1RO
1.0	6024.2	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.05 ± 0.90 kcal/mol	Ruscic G4
1.0	6024.1	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.03 ± 0.90 kcal/mol	Ruscic G3X
0.9	6022.13	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rG°(278.276 K) = 0.673 ± 0.092 kJ/mol	Gordon 1948, 3rd Law, ThermoData 2004
0.8	6022.11	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rG°(283.123 K) = 0.246 ± 0.093 kJ/mol	Howlett 1955, 3rd Law, ThermoData 2004
0.8	2359.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.8	6033.2	CH3CHCl2 (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -0.68 ± 1.0 kcal/mol	Ruscic G4
0.8	6033.4	CH3CHCl2 (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.33 ± 1.0 kcal/mol	Ruscic W1RO
0.8	6024.3	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.05 ± 1.00 kcal/mol	Ruscic CBS-n
0.7	6022.4	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(285.42 K) = 24.897 ± 0.10 kJ/mol	Gordon 1948, ThermoData 2004, Manion 2002
0.7	6033.1	CH3CHCl2 (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -0.46 ± 1.1 kcal/mol	Ruscic G3X
0.6	6022.9	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rG°(298.281 K) = -1.062 ± 0.105 kJ/mol	ThermoData 2004, 3rd Law
0.6	2512.1	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
0.5	125.2	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
0.5	6033.3	CH3CHCl2 (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -0.54 ± 1.3 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2Cl (cr,l)

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
98.2	Chloroethane	CH3CH2Cl (g)	-96.94	-111.53	± 0.25	kJ/mol	64.5138 ± 0.0019	75-00-3*0
31.6	Ethylene	CH2CH2 (g)	60.91	52.40	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
31.6	Ethylene cation	[CH2CH2]+ (g)	1075.22	1068.01	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
25.7	Ethane	CH3CH3 (g)	-68.38	-84.01	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
20.0	Propane	CH3CH2CH3 (g)	-82.71	-104.99	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
17.8	Vinyl chloride	CH2CHCl (g)	29.39	21.80	± 0.27	kJ/mol	62.4979 ± 0.0018	75-01-4*0
17.8	Carbon	C (g)	711.400	716.885	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
17.8	Carbon	C (g, triplet)	711.400	716.885	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
17.8	Carbon cation	C+ (g)	1797.853	1803.451	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
17.8	Carbon	C (g, quintuplet)	1114.963	1120.109	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*3

Most Influential reactions involving CH3CH2Cl (cr,l)

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
0.255	6022.13	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rG°(278.276 K) = 0.673 ± 0.092 kJ/mol	Gordon 1948, 3rd Law, ThermoData 2004
0.249	6022.11	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rG°(283.123 K) = 0.246 ± 0.093 kJ/mol	Howlett 1955, 3rd Law, ThermoData 2004
0.216	6022.4	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(285.42 K) = 24.897 ± 0.10 kJ/mol	Gordon 1948, ThermoData 2004, Manion 2002
0.196	6022.9	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rG°(298.281 K) = -1.062 ± 0.105 kJ/mol	ThermoData 2004, 3rd Law
0.027	6022.2	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(298.15 K) = 24.15 ± 0.24 (×1.164) kJ/mol	ThermoData 2004
0.024	6022.3	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(298.15 K) = 24.6 ± 0.3 kJ/mol	Manion 2002
0.013	6022.1	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(298.15 K) = 24.35 ± 0.40 kJ/mol	NBS Tables 1989
0.009	6022.5	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(290.459 K) = 25.217 ± 0.10 (×4.757) kJ/mol	Yates 1926, ThermoData 2004
0.004	6022.6	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(298.15 K) = 25.138 ± 0.10 (×7.179) kJ/mol	Yates 1926, ThermoData 2004
0.001	6022.10	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(283.123 K) = 24.723 ± 1.314 kJ/mol	Howlett 1955, 2nd Law, ThermoData 2004
0.001	6022.8	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(298.281 K) = 24.306 ± 1.361 kJ/mol	ThermoData 2004, 2nd Law
0.001	6022.12	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(278.276 K) = 25.525 ± 1.378 kJ/mol	Gordon 1948, 2nd Law, ThermoData 2004

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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
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]
7		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 [6] and Ruscic and Bross[7]).
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.