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]

Chloroethane

Formula: CH3CH2Cl (g)

CAS RN: 75-00-3

ATcT ID: 75-00-3*0

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
-96.95	-111.54	± 0.25	kJ/mol

3D Image of CH3CH2Cl (g)

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Top contributors to the provenance of Δ_fH° of CH3CH2Cl (g)

The 20 contributors listed below account only for 76.9% of the provenance of Δ_fH° of CH3CH2Cl (g).
A total of 99 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
34.7	5340.1	CH2CH2 (g) + HCl (g) → CH3CH2Cl (g)	Δ_rG°(471 K) = -10.007 ± 0.350 kJ/mol	Lane 1953, 3rd Law
15.8	5337.1	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
9.2	5340.3	CH2CH2 (g) + HCl (g) → CH3CH2Cl (g)	Δ_rG°(486.9 K) = -8.75 ± 0.47 (×1.445) kJ/mol	Howlett 1955, 3rd Law
3.5	5408.1	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
2.4	5333.8	CH3CH2Cl (g) → 2 C (g) + 5 H (g) + Cl (g)	Δ_rH°(0 K) = 650.11 ± 0.35 kcal/mol	Karton 2017
1.1	5344.4	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.29 ± 0.85 kcal/mol	Ruscic W1RO
1.0	5344.2	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.05 ± 0.90 kcal/mol	Ruscic G4
1.0	5344.1	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.03 ± 0.90 kcal/mol	Ruscic G3X
0.9	2397.1	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
0.8	5353.2	CH3CHCl2 (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -0.68 ± 1.0 kcal/mol	Ruscic G4
0.8	5353.4	CH3CHCl2 (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.33 ± 1.0 kcal/mol	Ruscic W1RO
0.8	2245.1	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	5344.3	CH2ClCH2Cl (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -1.05 ± 1.00 kcal/mol	Ruscic CBS-n
0.8	120.2	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
0.7	5353.1	CH3CHCl2 (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -0.46 ± 1.1 kcal/mol	Ruscic G3X
0.5	5353.3	CH3CHCl2 (g) + CH3CH3 (g) → 2 CH3CH2Cl (g)	Δ_rH°(0 K) = -0.54 ± 1.3 kcal/mol	Ruscic CBS-n
0.3	5359.4	CH3CCl3 (g) + CH3CH3 (g) → CH3CHCl2 (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = -4.50 ± 0.9 (×1.091) kcal/mol	Ruscic W1RO
0.3	2337.1	CH3CH3 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -1560.68 ± 0.25 (×1.445) kJ/mol	Pittam 1972
0.3	5359.2	CH3CCl3 (g) + CH3CH3 (g) → CH3CHCl2 (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = -2.95 ± 1.0 kcal/mol	Ruscic G4
0.3	3575.1	CH2(CH2CH2CH2) (g) → 2 CH2CH2 (g)	Δ_rG°(750 K) = -13.37 ± 0.12 kcal/mol	Quick 1972, 3rd Law, note unc3

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2Cl (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
98.2	Chloroethane	CH3CH2Cl (cr,l)	-134.34	-135.96	± 0.25	kJ/mol	64.5138 ± 0.0019	75-00-3*500
34.6	Ethylene	CH2CH2 (g)	60.89	52.38	± 0.12	kJ/mol	28.0532 ± 0.0016	74-85-1*0
34.5	Ethylene cation	[CH2CH2]+ (g)	1075.21	1067.99	± 0.12	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
28.6	Ethane	CH3CH3 (g)	-68.39	-84.02	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
22.4	Propane	CH3CH2CH3 (g)	-82.72	-105.00	± 0.16	kJ/mol	44.0956 ± 0.0025	74-98-6*0
19.4	Carbon	C (g, singlet)	833.335	838.482	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
19.4	Carbon	C (g, quintuplet)	1114.967	1120.114	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
19.4	Carbon	C (g, triplet)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
19.4	Carbon	C (g)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
19.4	Carbon cation	C+ (g)	1797.857	1803.455	± 0.044	kJ/mol	12.01015 ± 0.00080	14067-05-1*0

Most Influential reactions involving CH3CH2Cl (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
0.438	5340.1	CH2CH2 (g) + HCl (g) → CH3CH2Cl (g)	Δ_rG°(471 K) = -10.007 ± 0.350 kJ/mol	Lane 1953, 3rd Law
0.255	5342.13	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rG°(278.276 K) = 0.673 ± 0.092 kJ/mol	Gordon 1948, 3rd Law, ThermoData 2004
0.249	5342.11	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rG°(283.123 K) = 0.246 ± 0.093 kJ/mol	Howlett 1955, 3rd Law, ThermoData 2004
0.226	5381.4	CHCl2CCl3 (g) + CH3CH2Cl (g) → 2 CH3CCl3 (g)	Δ_rH°(0 K) = -4.91 ± 0.9 kcal/mol	Ruscic W1RO
0.216	5342.4	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rH°(285.42 K) = 24.897 ± 0.10 kJ/mol	Gordon 1948, ThermoData 2004, Manion 2002
0.196	5342.9	CH3CH2Cl (cr,l) → CH3CH2Cl (g)	Δ_rG°(298.281 K) = -1.062 ± 0.105 kJ/mol	ThermoData 2004, 3rd Law
0.183	5381.2	CHCl2CCl3 (g) + CH3CH2Cl (g) → 2 CH3CCl3 (g)	Δ_rH°(0 K) = -4.86 ± 1.0 kcal/mol	Ruscic G4
0.168	5337.1	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
0.151	5381.1	CHCl2CCl3 (g) + CH3CH2Cl (g) → 2 CH3CCl3 (g)	Δ_rH°(0 K) = -4.73 ± 1.1 kcal/mol	Ruscic G3X
0.116	5340.3	CH2CH2 (g) + HCl (g) → CH3CH2Cl (g)	Δ_rG°(486.9 K) = -8.75 ± 0.47 (×1.445) kJ/mol	Howlett 1955, 3rd Law
0.116	5375.4	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -4.71 ± 0.9 kcal/mol	Ruscic W1RO
0.108	5381.3	CHCl2CCl3 (g) + CH3CH2Cl (g) → 2 CH3CCl3 (g)	Δ_rH°(0 K) = -4.71 ± 1.3 kcal/mol	Ruscic CBS-n
0.104	5408.1	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
0.099	5364.4	CH2ClCHCl2 (g) + CH3CH3 (g) → CH3CHCl2 (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = -3.28 ± 0.85 kcal/mol	Ruscic W1RO
0.097	5317.4	CH2(Cl)OH (g) + CH3CH3 (g) → CH3OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 3.30 ± 0.85 kcal/mol	Ruscic W1RO
0.094	5375.2	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -3.96 ± 1.0 kcal/mol	Ruscic G4
0.093	5327.4	CH(Cl)OH (g, syn-gauche) + CH3CH3 (g) → CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 3.86 ± 0.85 kcal/mol	Ruscic W1RO
0.091	5332.4	CH2(Cl)O (g) + CH3CH3 (g) → CH3O (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 2.67 ± 0.85 kcal/mol	Ruscic W1RO
0.088	5364.1	CH2ClCHCl2 (g) + CH3CH3 (g) → CH3CHCl2 (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = -2.68 ± 0.90 kcal/mol	Ruscic G3X
0.088	5364.2	CH2ClCHCl2 (g) + CH3CH3 (g) → CH3CHCl2 (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = -2.79 ± 0.90 kcal/mol	Ruscic G4

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. 1.124 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.