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]

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:

BrCCO
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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-274.72± 0.46kJ/mol

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

The 20 contributors listed below account only for 85.6% of the provenance of ΔfH° of BrCH2CH2OH (l).
A total of 34 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
70.06050.1 BrCH2CH2OH (l) + 5/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) HBr (aq, 600 H2O) ΔrH°(298.15 K) = -1203.84 ± 0.5 kJ/molBernardes 2007
4.16049.1 BrCH2CH2OH (l) → BrCH2CH2OH (g) ΔrH°(298.15 K) = 54.08 ± 0.40 kJ/molBernardes 2007
1.86048.1 BrCH2CH2OH (g) → [(CH2CH2)OH]+ (g) Br (g) ΔrH°(0 K) = 10.774 ± 0.005 eVRuscic 1994c
0.81061.2 Br2 (cr,l) → Br2 (g) ΔrH°(298.15 K) = 7.386 ± 0.027 kcal/molHildenbrand 1958
0.76043.2 BrCH2CH2OH (g) CH3CH3 (g) → CH3CH2OH (g) CH3CH2Br (g) ΔrH°(0 K) = 0.60 ± 0.90 kcal/molRuscic G4
0.76043.1 BrCH2CH2OH (g) CH3CH3 (g) → CH3CH2OH (g) CH3CH2Br (g) ΔrH°(0 K) = 0.81 ± 0.90 kcal/molRuscic G3X
0.66042.4 BrCH2CH2OH (g) CH4 (g) → CH3CH2OH (g) CH3Br (g) ΔrH°(0 K) = 5.48 ± 1.0 kcal/molRuscic G4
0.66043.3 BrCH2CH2OH (g) CH3CH3 (g) → CH3CH2OH (g) CH3CH2Br (g) ΔrH°(0 K) = 0.75 ± 1.0 kcal/molRuscic CBS-n
0.63880.8 [(CH2CH2)OH]+ (g) CH3CHO (g) → O(CH2CH2) (g) [CH3CHOH]+ (g, anti) ΔrH°(0 K) = -0.66 ± 0.8 kcal/molRuscic W1RO
0.56047.4 BrCH2CH2OH (g) CH3Cl (g) → ClCH2CH2OH (g) CH3Br (g) ΔrH°(0 K) = -0.06 ± 1.0 kcal/molRuscic G4
0.53879.8 [(CH2CH2)OH]+ (g) → O(CH2CH2) (g) H+ (g) ΔrH°(0 K) = 182.51 ± 0.90 kcal/molRuscic W1RO
0.56042.3 BrCH2CH2OH (g) CH4 (g) → CH3CH2OH (g) CH3Br (g) ΔrH°(0 K) = 5.82 ± 1.1 kcal/molRuscic G3X
0.43875.8 CH2CH2OH (g, gauche-syn) → [(CH2CH2)OH]+ (g) ΔrH°(0 K) = 7.662 ± 0.040 eVRuscic W1RO
0.46045.4 BrCH2CH2OH (g) CH3F (g) → FCH2CH2OH (g) CH3Br (g) ΔrH°(0 K) = -0.72 ± 1.0 kcal/molRuscic G4
0.46047.3 BrCH2CH2OH (g) CH3Cl (g) → ClCH2CH2OH (g) CH3Br (g) ΔrH°(0 K) = -0.03 ± 1.1 kcal/molRuscic G3X
0.41152.1 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.40 (×2.327) kJ/molJohnson 1963, as quoted by CODATA Key Vals
0.41152.2 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.80 (×1.164) kJ/molSunner 1964, as quoted by CODATA Key Vals
0.4120.2 1/2 O2 (g) H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.45520.1 CH3Br (g) → [CH3]+ (g) Br (g) ΔrH°(0 K) = 12.834 ± 0.002 eVSong 2001
0.46045.3 BrCH2CH2OH (g) CH3F (g) → FCH2CH2OH (g) CH3Br (g) ΔrH°(0 K) = -0.80 ± 1.1 kcal/molRuscic G3X

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
72.2 2-BromoethanolBrCH2CH2OH (g)BrCCO-196.34-220.40± 0.53kJ/mol124.9645 ±
0.0019
540-51-2*0
50.1 Protonated oxirane[(CH2CH2)OH]+ (g)[OH+]1CC1725.43709.26± 0.61kJ/mol45.0600 ±
0.0017
*38607-31-7*0
25.0 Hydrogen bromideHBr (aq, 600 H2O)Br-120.39± 0.14kJ/mol80.9119 ±
0.0010
10035-10-6*834
24.9 Hydrogen bromideHBr (aq, 3000 H2O)Br-120.64± 0.14kJ/mol80.9119 ±
0.0010
10035-10-6*842
24.9 Hydrogen bromideHBr (aq, 20000 H2O)Br-120.78± 0.14kJ/mol80.9119 ±
0.0010
10035-10-6*852
24.9 Hydrogen bromideHBr (aq, 10000 H2O)Br-120.74± 0.14kJ/mol80.9119 ±
0.0010
10035-10-6*850
24.9 Hydrogen bromideHBr (aq, 50 H2O)Br-119.49± 0.14kJ/mol80.9119 ±
0.0010
10035-10-6*822
24.9 Hydrogen bromideHBr (aq, 500 H2O)Br-120.35± 0.14kJ/mol80.9119 ±
0.0010
10035-10-6*833
24.9 Hydrogen bromideHBr (aq, 5000 H2O)Br-120.69± 0.14kJ/mol80.9119 ±
0.0010
10035-10-6*844
24.9 Hydrogen bromideHBr (aq, 7000 H2O)Br-120.72± 0.14kJ/mol80.9119 ±
0.0010
10035-10-6*846

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
0.8576049.1 BrCH2CH2OH (l) → BrCH2CH2OH (g) ΔrH°(298.15 K) = 54.08 ± 0.40 kJ/molBernardes 2007
0.7776050.1 BrCH2CH2OH (l) + 5/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) HBr (aq, 600 H2O) ΔrH°(298.15 K) = -1203.84 ± 0.5 kJ/molBernardes 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 21st 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.