Selected ATcT [1, 2] enthalpy of formation based on version 1.122r of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122q [4, 5] to include a non-rigid rotor anharmonic oscillator (NRRAO) partition function for hydroxymethyl [6], as well as data on 42 additional species, some of which are related to soot formation mechanisms.

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
BromobenzeneC6H5Br (g)c1ccc(cc1)Br126.7104.6± 1.3kJ/mol157.0079 ±
0.0049		108-86-1*0

Representative Geometry of C6H5Br (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of C6H5Br (g)

The 9 contributors listed below account for 67.7% of the provenance of ΔfH° of C6H5Br (g).

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
14.85511.1 C6H5Br (cr,l) + HCl (g) → C6H6 (cr,l) + 1/2 Br2 (cr,l) + 1/2 Cl2 (g) ΔrH°(298.15 K) = 19.98 ± 0.78 kcal/molChernick 1956, Hartley 1951
14.35524.1 C6H5I (cr,l) + 1/2 Br2 (cr,l) → C6H5Br (cr,l) + 1/2 I2 (cr,l) ΔrH°(298.15 K) = -12.85 ± 0.55 kcal/molChernick 1956, Hartley 1951
9.85505.2 C6H5Br (g) → [C6H5]+ (g) + Br (g) ΔrH°(0 K) = 11.827 ± 0.030 eVStevens 2009
8.45505.1 C6H5Br (g) → [C6H5]+ (g) + Br (g) ΔrH°(0 K) = 11.781 ± 0.029 (×1.114) eVStevens 2009
6.55504.1 C6H5Cl (g) + Br (g) → C6H5Br (g) + Cl (g) ΔrH°(0 K) = 0.647 ± 0.049 eVStevens 2009
3.75505.5 C6H5Br (g) → [C6H5]+ (g) + Br (g) ΔrH°(0 K) = 273.5 ± 1 (×1.114) kcal/molPratt 1981
3.55492.4 C6H5Br (g) → 6 C (g) + 5 H (g) + Br (g) ΔrH°(0 K) = 1276.98 ± 1.60 kcal/molRuscic G4
3.35504.2 C6H5Cl (g) + Br (g) → C6H5Br (g) + Cl (g) ΔrH°(0 K) = 0.647 ± 0.069 eVStevens 2009
3.15492.3 C6H5Br (g) → 6 C (g) + 5 H (g) + Br (g) ΔrH°(0 K) = 1277.62 ± 1.72 kcal/molRuscic G3X

Top 10 species with enthalpies of formation correlated to the ΔfH° of C6H5Br (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
99.8 Bromobenzene cation[C6H5Br]+ (g)c1ccc(cc1)[Br+]994.8973.3± 1.3kJ/mol157.0074 ±
0.0049		55450-33-4*0
99.1 BromobenzeneC6H5Br (cr,l)c1ccc(cc1)Br59.9± 1.3kJ/mol157.0079 ±
0.0049		108-86-1*500
45.0 Phenylium[C6H5]+ (g)c1cccc[c+]11148.551135.77± 0.85kJ/mol77.1034 ±
0.0048		17333-73-2*0
45.0 Phenylium[C6H5]+ (g, singlet)c1cccc[c+]11148.551135.77± 0.85kJ/mol77.1034 ±
0.0048		17333-73-2*2
39.2 IodobenzeneC6H5I (cr,l)c1ccc(cc1)I112.9113.0± 1.1kJ/mol204.0084 ±
0.0048		591-50-4*500
39.0 IodobenzeneC6H5I (g)c1ccc(cc1)I177.82161.83± 0.99kJ/mol204.0084 ±
0.0048		591-50-4*0
39.0 Iodobenzene cation[C6H5I]+ (g)c1ccc(cc1)[I+]1022.821007.38± 0.99kJ/mol204.0078 ±
0.0048		38406-85-8*0
16.9 Phenylium[C6H5]+ (g, triplet)c1cccc[c+]11250.81237.7± 1.6kJ/mol77.1034 ±
0.0048		17333-73-2*1
16.7 NitrosobenzeneC6H5NO (g)c1ccc(cc1)N=O215.9199.0± 1.2kJ/mol107.1100 ±
0.0048		586-96-9*0
13.3 PhenylC6H5 (g)c1cccc[c]1350.67337.31± 0.51kJ/mol77.1039 ±
0.0048		2396-01-2*0

Most Influential reactions involving C6H5Br (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
0.9795493.1 C6H5Br (g) → [C6H5Br]+ (g) ΔrH°(0 K) = 72570 ± 5 cm-1Kwon 2002
0.5875508.1 C6H5Br (cr,l) → C6H5Br (g) ΔrH°(298.15 K) = 44.54 ± 0.22 kJ/molMajer 1985, Wadso 1968
0.3155508.3 C6H5Br (cr,l) → C6H5Br (g) ΔrH°(298.15 K) = 44.84 ± 0.30 kJ/molBasarova 1991, Boublik 1984
0.1665505.2 C6H5Br (g) → [C6H5]+ (g) + Br (g) ΔrH°(0 K) = 11.827 ± 0.030 eVStevens 2009
0.1435505.1 C6H5Br (g) → [C6H5]+ (g) + Br (g) ΔrH°(0 K) = 11.781 ± 0.029 (×1.114) eVStevens 2009
0.0905508.2 C6H5Br (cr,l) → C6H5Br (g) ΔrH°(298.15 K) = 44.79 ± 0.56 kJ/molThermoData 2004
0.0815504.1 C6H5Cl (g) + Br (g) → C6H5Br (g) + Cl (g) ΔrH°(0 K) = 0.647 ± 0.049 eVStevens 2009
0.0645505.5 C6H5Br (g) → [C6H5]+ (g) + Br (g) ΔrH°(0 K) = 273.5 ± 1 (×1.114) kcal/molPratt 1981
0.0415504.2 C6H5Cl (g) + Br (g) → C6H5Br (g) + Cl (g) ΔrH°(0 K) = 0.647 ± 0.069 eVStevens 2009
0.0375492.4 C6H5Br (g) → 6 C (g) + 5 H (g) + Br (g) ΔrH°(0 K) = 1276.98 ± 1.60 kcal/molRuscic G4
0.0375505.7 C6H5Br (g) → [C6H5]+ (g) + Br (g) ΔrH°(0 K) = 11.75 ± 0.05 (×1.269) eVSergeev 1970
0.0325492.3 C6H5Br (g) → 6 C (g) + 5 H (g) + Br (g) ΔrH°(0 K) = 1277.62 ± 1.72 kcal/molRuscic G3X
0.0215505.6 C6H5Br (g) → [C6H5]+ (g) + Br (g) ΔrH°(0 K) = 11.73 ± 0.05 (×1.682) eVMalinovich 1985
0.0095493.2 C6H5Br (g) → [C6H5Br]+ (g) ΔrH°(0 K) = 8.991 ± 0.002 (×3.221) eVHolland 2000
0.0045507.3 C6H5Br (g) → C6H5 (g) + Br (g) ΔrH°(1080 K) = 78.1 ± 5 kcal/molRodgers 1967, Ladacki 1953, est unc
0.0035271.1 C6H5Br (g) → C6H4 (g) + Br- (g) + H+ (g) ΔrH°(298.15 K) = 397 ± 6 kcal/molWenthold 1994, note unc2
0.0015532.1 C6H5Br (g) + [C6H5F]+ (g) → [C6H5Br]+ (g) + C6H5F (g) ΔrH°(350 K) = -4.95 ± 0.5 kcal/molLias 1978, 2nd Law, est unc
0.0005493.4 C6H5Br (g) → [C6H5Br]+ (g) ΔrH°(0 K) = 8.98 ± 0.02 eVWalter 1991
0.0005493.3 C6H5Br (g) → [C6H5Br]+ (g) ΔrH°(0 K) = 8.998 ± 0.02 eVPotts 1980a, est unc, von Niessen 1982
0.0005493.6 C6H5Br (g) → [C6H5Br]+ (g) ΔrH°(0 K) = 8.99 ± 0.02 eVKlasinc 1983, est unc
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. 1.122r of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2021 [DOI: 10.17038/CSE/1822363]; available at ATcT.anl.gov
4   D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach.
J. Phys. Chem. A 123, 3481-3496 (2019) [DOI: 10.1021/acs.jpca.8b12329]
5   B. K. Welch, R. Dawes, D. H. Bross, and B. Ruscic,
An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families.
J. Phys. Chem. A 123, 5673-5682 (2019) [DOI: 10.1021/acs.jpca.8b12329]
6   D. H. Bross, H.-G. Yu, L. B. Harding, and B. Ruscic,
Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited.
J. Phys. Chem. A 123, 4212-4231 (2019) [DOI: 10.1021/acs.jpca.9b02295]
7   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]
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 [7]).
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.