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].

2-Bromoethanol

Formula: BrCH2CH2OH (g)

CAS RN: 540-51-2

ATcT ID: 540-51-2*0

SMILES: BrCCO

InChI: InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2

InChIKey: LDLCZOVUSADOIV-UHFFFAOYSA-N

Hills Formula: C2H5Br1O1

2D Image:

Aliases: BrCH2CH2OH; 2-Bromoethanol; beta-Bromoethanol; beta-Bromoethyl alcohol; beta-Hydroxyethyl bromide; Ethylene bromohydrin; Glycol bromohydrin; 1-Bromo-2-ethanol; 1-Bromo-2-hydroxyethane; 2-Bromoethyl alcohol; 2-Hydroxyethyl bromide; Bromoethanol; 1-Bromoethan-2-ol; NSC 2869

Relative Molecular Mass: 124.9645 ± 0.0019

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-195.98	-220.04	± 0.52	kJ/mol

3D Image of BrCH2CH2OH (g)

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Top contributors to the provenance of Δ_fH° of BrCH2CH2OH (g)

The 20 contributors listed below account only for 81.1% of the provenance of Δ_fH° of BrCH2CH2OH (g).
A total of 39 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
36.2	6885.1	BrCH2CH2OH (l) + 5/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) + HBr (aq, 600 H2O)	Δ_rH°(298.15 K) = -1203.84 ± 0.5 kJ/mol	Bernardes 2007
23.1	6884.1	BrCH2CH2OH (l) → BrCH2CH2OH (g)	Δ_rH°(298.15 K) = 54.08 ± 0.40 kJ/mol	Bernardes 2007
3.7	6883.1	BrCH2CH2OH (g) → [(CH2CH2)OH]+ (g) + Br (g)	Δ_rH°(0 K) = 10.774 ± 0.005 eV	Ruscic 1994c
1.5	6878.1	BrCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Br (g)	Δ_rH°(0 K) = 0.81 ± 0.90 kcal/mol	Ruscic G3X
1.5	6878.2	BrCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Br (g)	Δ_rH°(0 K) = 0.60 ± 0.90 kcal/mol	Ruscic G4
1.3	6877.4	BrCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = 5.48 ± 1.0 kcal/mol	Ruscic G4
1.2	6878.3	BrCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Br (g)	Δ_rH°(0 K) = 0.75 ± 1.0 kcal/mol	Ruscic CBS-n
1.2	6882.4	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.06 ± 1.0 kcal/mol	Ruscic G4
1.1	4140.8	[(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = -0.66 ± 0.8 kcal/mol	Ruscic W1RO
1.1	4139.8	[(CH2CH2)OH]+ (g) → O(CH2CH2) (g) + H+ (g)	Δ_rH°(0 K) = 182.51 ± 0.90 kcal/mol	Ruscic W1RO
1.0	6877.3	BrCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = 5.82 ± 1.1 kcal/mol	Ruscic G3X
1.0	6882.3	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.03 ± 1.1 kcal/mol	Ruscic G3X
0.9	6880.4	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.72 ± 1.0 kcal/mol	Ruscic G4
0.9	4135.8	CH2CH2OH (g, gauche-syn) → [(CH2CH2)OH]+ (g)	Δ_rH°(0 K) = 7.662 ± 0.040 eV	Ruscic W1RO
0.8	6880.3	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.80 ± 1.1 kcal/mol	Ruscic G3X
0.7	6877.5	BrCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = 5.28 ± 1.3 kcal/mol	Ruscic CBS-n
0.7	6876.4	BrCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HBr (g)	Δ_rH°(0 K) = -11.62 ± 1.3 kcal/mol	Ruscic G4
0.7	4140.4	[(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = -0.63 ± 1.0 kcal/mol	Ruscic G4
0.7	4140.7	[(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = -0.53 ± 1.0 kcal/mol	Ruscic CBS-n
0.7	6882.5	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.53 ± 1.3 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of BrCH2CH2OH (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
71.8	2-Bromoethanol	BrCH2CH2OH (l)		-274.36	± 0.46	kJ/mol	124.9645 ± 0.0019	540-51-2*590
69.5	Protonated oxirane	[(CH2CH2)OH]+ (g)	725.75	709.58	± 0.61	kJ/mol	45.0600 ± 0.0017	38607-31-70
17.8	Hydrogen bromide	HBr (aq, 600 H2O)		-120.01	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
17.8	Hydrogen bromide	HBr (aq, 3000 H2O)		-120.25	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
17.8	Hydrogen bromide	HBr (aq, 900 H2O)		-120.08	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*838
17.8	Hydrogen bromide	HBr (aq, 20 H2O)		-118.02	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*818
17.8	Hydrogen bromide	HBr (aq, 12 H2O)		-116.68	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*816
17.8	Hydrogen bromide	HBr (aq, 800 H2O)		-120.06	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*837
17.8	Hydrogen bromide	HBr (aq, 5000 H2O)		-120.30	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*844
17.8	Hydrogen bromide	HBr (aq, 500 H2O)		-119.97	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*833

Most Influential reactions involving BrCH2CH2OH (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
0.856	6884.1	BrCH2CH2OH (l) → BrCH2CH2OH (g)	Δ_rH°(298.15 K) = 54.08 ± 0.40 kJ/mol	Bernardes 2007
0.847	6883.1	BrCH2CH2OH (g) → [(CH2CH2)OH]+ (g) + Br (g)	Δ_rH°(0 K) = 10.774 ± 0.005 eV	Ruscic 1994c
0.064	6880.4	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.72 ± 1.0 kcal/mol	Ruscic G4
0.053	6880.3	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.80 ± 1.1 kcal/mol	Ruscic G3X
0.038	6880.5	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -1.22 ± 1.3 kcal/mol	Ruscic CBS-n
0.032	6882.4	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.06 ± 1.0 kcal/mol	Ruscic G4
0.026	6882.3	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.03 ± 1.1 kcal/mol	Ruscic G3X
0.021	6878.2	BrCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Br (g)	Δ_rH°(0 K) = 0.60 ± 0.90 kcal/mol	Ruscic G4
0.021	6878.1	BrCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Br (g)	Δ_rH°(0 K) = 0.81 ± 0.90 kcal/mol	Ruscic G3X
0.019	6882.5	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.53 ± 1.3 kcal/mol	Ruscic CBS-n
0.017	6878.3	BrCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Br (g)	Δ_rH°(0 K) = 0.75 ± 1.0 kcal/mol	Ruscic CBS-n
0.016	6877.4	BrCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = 5.48 ± 1.0 kcal/mol	Ruscic G4
0.014	6877.3	BrCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = 5.82 ± 1.1 kcal/mol	Ruscic G3X
0.010	6877.5	BrCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = 5.28 ± 1.3 kcal/mol	Ruscic CBS-n
0.009	6876.4	BrCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HBr (g)	Δ_rH°(0 K) = -11.62 ± 1.3 kcal/mol	Ruscic G4
0.008	6876.3	BrCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HBr (g)	Δ_rH°(0 K) = -10.96 ± 1.4 kcal/mol	Ruscic G3X
0.004	6883.5	BrCH2CH2OH (g) → [(CH2CH2)OH]+ (g) + Br (g)	Δ_rH°(0 K) = 10.755 ± 0.073 eV	Ruscic G4
0.003	6876.5	BrCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HBr (g)	Δ_rH°(0 K) = -9.63 ± 1.6 (×1.269) kcal/mol	Ruscic CBS-n
0.002	6883.4	BrCH2CH2OH (g) → [(CH2CH2)OH]+ (g) + Br (g)	Δ_rH°(0 K) = 10.821 ± 0.093 eV	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.