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]

Ethyl bromide

Formula: CH3CH2Br (l)

CAS RN: 74-96-4

ATcT ID: 74-96-4*500

SMILES: CCBr

InChI: InChI=1S/C2H5Br/c1-2-3/h2H2,1H3

InChIKey: RDHPKYGYEGBMSE-UHFFFAOYSA-N

Hills Formula: C2H5Br1

2D Image:

Aliases: CH3CH2Br; Ethyl bromide; Bromoethane; Monobromoethane; Bromic ether; Hydrobromic ether; F 160B1; NSC 8824

Relative Molecular Mass: 108.9651 ± 0.0019

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-55.73	-91.26	± 0.26	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3CH2Br (l)

The 20 contributors listed below account only for 67.8% of the provenance of Δ_fH° of CH3CH2Br (l).
A total of 252 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
38.0	5849.1	CH2CH2 (g) + HBr (g) → CH3CH2Br (g)	Δ_rG°(546 K) = -8.340 ± 0.203 kJ/mol	Lane 1953, 3rd Law
4.6	5851.9	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rG°(298.236 K) = 1.263 ± 0.109 kJ/mol	ThermoData 2004, 3rd Law
4.6	5850.1	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.130 ± 0.005 eV	Baer 2000
2.9	1061.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
1.8	5850.2	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.133 ± 0.008 eV	Borkar 2010
1.5	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
1.3	5851.5	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(311.9 K) = 27.29 ± 0.20 kJ/mol	Svoboda 1977, Majer 1985, est unc
1.3	5851.4	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(304.6 K) = 27.77 ± 0.20 kJ/mol	Svoboda 1977, Majer 1985, est unc
1.2	5851.7	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(305.99 K) = 6.632 ± 0.05 kcal/mol	de Kolossowsky 1934, ThermoData 2004, est unc
1.2	1152.1	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.40 (×2.327) kJ/mol	Johnson 1963, as quoted by CODATA Key Vals
1.2	1152.2	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.80 (×1.164) kJ/mol	Sunner 1964, as quoted by CODATA Key Vals
1.1	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
1.1	5520.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 eV	Song 2001
0.9	2356.1	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.117 ± 0.008 eV	Ruscic 1989b
0.9	1162.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 (×1.957) cm-1	Haugh 1971, Norling 1935
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	8300.1	S(O)(OH)2 (aq, 2500 H2O) + Br2 (cr,l) + H2O (cr,l) → OS(O)(OH)2 (aq, 2500 H2O) + 2 HBr (aq, 1250 H2O)	Δ_rH°(298.15 K) = -55.47 ± 0.11 (×2.538) kcal/mol	Johnson 1963
0.6	2356.15	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.124 ± 0.010 eV	Lau 2005
0.5	2376.1	[CH3CH2]+ (g) + H2O (g) → [H3O]+ (g) + CH2CH2 (g)	Δ_rG°(298.15 K) = -1.8 ± 0.2 kcal/mol	Bohme 1981, 3rd Law
0.5	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 CH3CH2Br (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
95.2	Ethyl bromide	CH3CH2Br (g)	-41.33	-63.27	± 0.24	kJ/mol	108.9651 ± 0.0019	74-96-4*0
43.6	Hydrogen bromide	HBr (g)	-27.88	-35.73	± 0.13	kJ/mol	80.9119 ± 0.0010	10035-10-6*0
43.5	Bromoniumyl	[HBr]+ (g)	1097.79	1089.94	± 0.13	kJ/mol	80.9114 ± 0.0010	12258-64-9*0
42.3	Ethylene	CH2CH2 (g)	60.89	52.38	± 0.12	kJ/mol	28.0532 ± 0.0016	74-85-1*0
42.3	Ethylene cation	[CH2CH2]+ (g)	1075.21	1067.99	± 0.12	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
40.6	Hydrogen bromide	HBr (aq, 2570 H2O)		-120.62	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*952
40.6	Hydrogen bromide	HBr (aq, 3000 H2O)		-120.64	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
40.6	Hydrogen bromide	HBr (aq, 600 H2O)		-120.39	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
40.6	Hydrogen bromide	HBr (aq, 5000 H2O)		-120.69	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*844
40.6	Hydrogen bromide	HBr (aq, 500 H2O)		-120.35	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*833

Most Influential reactions involving CH3CH2Br (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
0.500	5851.9	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rG°(298.236 K) = 1.263 ± 0.109 kJ/mol	ThermoData 2004, 3rd Law
0.148	5851.5	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(311.9 K) = 27.29 ± 0.20 kJ/mol	Svoboda 1977, Majer 1985, est unc
0.148	5851.4	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(304.6 K) = 27.77 ± 0.20 kJ/mol	Svoboda 1977, Majer 1985, est unc
0.135	5851.7	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(305.99 K) = 6.632 ± 0.05 kcal/mol	de Kolossowsky 1934, ThermoData 2004, est unc
0.042	5851.6	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(322.7 K) = 26.54 ± 0.20 (×1.874) kJ/mol	Svoboda 1977, Majer 1985, est unc
0.017	5851.3	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(298.15 K) = 27.88 ± 0.59 kJ/mol	ThermoData 2004
0.003	5851.1	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(298.15 K) = 6.6 ± 0.3 kcal/mol	Cox 1970, as quoted by Pedley 1986
0.002	5851.8	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(298.236 K) = 28.350 ± 1.718 kJ/mol	ThermoData 2004, 2nd Law
0.001	5852.1	2 CH3CH2Br (l) + H2 (g) → 2 CH3CH3 (g) + Br2 (cr,l)	Δ_rH°(298.15 K) = 5.6 ± 3.0 kcal/mol	Ashcroft 1965, Cox 1970
0.000	5851.2	CH3CH2Br (l) → CH3CH2Br (g)	Δ_rH°(298.15 K) = 28.26 ± 2.83 kJ/mol	Majer 1985

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.