Selected ATcT [1, 2] enthalpy of formation based on version 1.148 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.140 to include species relevant to a recent study of the role of atmospheric methanediol[4].

2-Bromoethanol

Formula: BrCH2CH2OH (l)

CAS RN: 540-51-2

ATcT ID: 540-51-2*590

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
	-274.38	± 0.46	kJ/mol

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

The 20 contributors listed below account only for 87.6% of the provenance of Δ_fH° of BrCH2CH2OH (l).
A total of 28 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
71.2	6615.1	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
4.1	6614.1	BrCH2CH2OH (l) → BrCH2CH2OH (g)	Δ_rH°(298.15 K) = 54.08 ± 0.40 kJ/mol	Bernardes 2007
1.8	6613.1	BrCH2CH2OH (g) → [(CH2CH2)OH]+ (g) + Br (g)	Δ_rH°(0 K) = 10.774 ± 0.005 eV	Ruscic 1994c
1.2	9267.1	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 kcal/mol	Johnson 1963
0.7	6608.1	BrCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Br (g)	Δ_rH°(0 K) = 0.81 ± 0.90 kcal/mol	Ruscic G3X
0.7	6608.2	BrCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Br (g)	Δ_rH°(0 K) = 0.60 ± 0.90 kcal/mol	Ruscic G4
0.7	1099.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
0.6	1200.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 cm-1	Haugh 1971, Norling 1935
0.6	6607.4	BrCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = 5.48 ± 1.0 kcal/mol	Ruscic G4
0.6	6608.3	BrCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Br (g)	Δ_rH°(0 K) = 0.75 ± 1.0 kcal/mol	Ruscic CBS-n
0.5	3994.8	[(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = -0.66 ± 0.8 kcal/mol	Ruscic W1RO
0.5	6612.4	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.06 ± 1.0 kcal/mol	Ruscic G4
0.5	3993.8	[(CH2CH2)OH]+ (g) → O(CH2CH2) (g) + H+ (g)	Δ_rH°(0 K) = 182.51 ± 0.90 kcal/mol	Ruscic W1RO
0.5	6607.3	BrCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = 5.82 ± 1.1 kcal/mol	Ruscic G3X
0.4	3989.8	CH2CH2OH (g, gauche-syn) → [(CH2CH2)OH]+ (g)	Δ_rH°(0 K) = 7.662 ± 0.040 eV	Ruscic W1RO
0.4	6612.3	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.03 ± 1.1 kcal/mol	Ruscic G3X
0.4	6610.4	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.72 ± 1.0 kcal/mol	Ruscic G4
0.3	6610.3	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.80 ± 1.1 kcal/mol	Ruscic G3X
0.3	3994.4	[(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = -0.63 ± 1.0 kcal/mol	Ruscic G4
0.3	3994.7	[(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = -0.53 ± 1.0 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of BrCH2CH2OH (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
71.9	2-Bromoethanol	BrCH2CH2OH (g)	-196.01	-220.07	± 0.52	kJ/mol	124.9645 ± 0.0019	540-51-2*0
49.9	Protonated oxirane	[(CH2CH2)OH]+ (g)	725.71	709.54	± 0.61	kJ/mol	45.0600 ± 0.0017	38607-31-70
23.0	Hydrogen bromide	HBr (aq, 600 H2O)		-120.01	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
23.0	Hydrogen bromide	HBr (aq, 3000 H2O)		-120.26	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
22.9	Hydrogen bromide	HBr (aq, 5 H2O)		-110.68	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*809
22.9	Hydrogen bromide	HBr (aq, 1000 H2O)		-120.10	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*839
22.9	Hydrogen bromide	HBr (aq, 900 H2O)		-120.08	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*838
22.9	Hydrogen bromide	HBr (aq, 500 H2O)		-119.97	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*833
22.9	Hydrogen bromide	HBr (aq, 5000 H2O)		-120.31	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*844
22.9	Hydrogen bromide	HBr (aq, 4000 H2O)		-120.28	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*843

Most Influential reactions involving BrCH2CH2OH (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
0.856	6614.1	BrCH2CH2OH (l) → BrCH2CH2OH (g)	Δ_rH°(298.15 K) = 54.08 ± 0.40 kJ/mol	Bernardes 2007
0.776	6615.1	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

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. 1.148 of the Thermochemical Network (2023); available at ATcT.anl.gov
4		T. L. Nguyen, J. Peeters, J.-F. Müller, A. Perera, D. H. Bross, B. Ruscic, and J. F. Stanton, Methanediol from Cloud-Processed Formaldehyde is Only a Minor Source of Atmospheric Formic Acid Natl. Acad. Sci. 120, e2304650120/1-8 (2023) [DOI: 10.1073/pnas.2304650120]
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.