Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Tribromide

Formula: [Br3]- (aq)

CAS RN: 14522-80-6

ATcT ID: 14522-80-6*800

SMILES: Br[Br-]Br

InChI: InChI=1S/Br3/c1-3-2/q-1

InChIKey: GPWHDDKQSYOYBF-UHFFFAOYSA-N

Hills Formula: Br3-

2D Image:

Aliases: [Br3]-; Tribromide; Tribromide ion; Tribromide anion; Perbromide; Tribromine anion; Tribromine ion (1-); Bromine trimer anion; Bromine trimer ion (1-); Triatomic bromide; Triatomic bromide ion; Triatomic bromide anion; Br3-

Relative Molecular Mass: 239.7125 ± 0.0030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-129.17	± 0.22	kJ/mol

Top contributors to the provenance of Δ_fH° of [Br3]- (aq)

The 15 contributors listed below account for 90.1% of the provenance of Δ_fH° of [Br3]- (aq).

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
54.1	1198.1	Br2 (cr,l) → Br2 (aq)	Δ_rH°(298.15 K) = -2.17 ± 0.20 kJ/mol	Vasilev 1973, as quoted by CODATA Key Vals
13.5	1198.2	Br2 (cr,l) → Br2 (aq)	Δ_rH°(298.15 K) = -2.59 ± 0.40 kJ/mol	NBS Tables 1989
6.5	9678.1	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
3.4	1209.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 cm-1	Haugh 1971, Norling 1935
2.8	1108.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
2.5	1142.1	HBr (aq, 3000 H2O) → HBr (aq)	Δ_rH°(298.15 K) = -0.239 ± 0.040 kJ/mol	NBS Tables 1989, Parker 1965, NBS TN270
1.9	1138.1	HBr (g) → HBr (aq, 2570 H2O)	Δ_rH°(298.15 K) = -20.286 ± 0.012 kcal/mol	Vanderzee 1963
1.3	1207.1	Br2 (aq) + Br- (aq) → [Br3]- (aq)	Δ_rG°(298.15 K) = -7.150 ± 0.025 kJ/mol	Mussini 1966, as quoted by CODATA Key Vals
0.7	1135.1	1/2 H2 (g) + 1/2 Br2 (cr,l) → HBr (aq)	Δ_rG°(298.15 K) = -102.81 ± 0.80 kJ/mol	Jones 1934, as quoted by CODATA Key Vals
0.6	1209.3	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31358 ± 15 (×3.018) cm-1	Penno 1998, Norling 1935, est unc
0.6	1199.1	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.40 (×4.269) kJ/mol	Johnson 1963, as quoted by CODATA Key Vals
0.6	1199.2	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.80 (×2.134) kJ/mol	Sunner 1964, as quoted by CODATA Key Vals
0.4	1199.3	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.55 ± 2.00 kJ/mol	Thomsen 1882, as quoted by CODATA Key Vals
0.4	1356.1	Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq)	Δ_rH°(298.15 K) = -29.355 ± 0.364 kcal/mol	Wu 1963
0.3	6290.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 (×2.828) eV	Song 2001

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [Br3]- (aq)

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°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
82.3	Dibromine	Br2 (aq)	-2.25	± 0.18	kJ/mol	159.8080 ± 0.0020	7726-95-6*800
55.6	Bromide	Br- (aq)	-120.50	± 0.12	kJ/mol	79.90455 ± 0.00100	24959-67-9*800
55.6	Hydrogen bromide	HBr (aq)	-120.50	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*800
52.6	Hydrogen bromide	HBr (aq, 3000 H2O)	-120.26	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
52.6	Hydrogen bromide	HBr (aq, 4000 H2O)	-120.29	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*843
52.6	Hydrogen bromide	HBr (aq, 150 H2O)	-119.67	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*829
52.6	Hydrogen bromide	HBr (aq, 15 H2O)	-117.38	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*817
52.6	Hydrogen bromide	HBr (aq, 5000 H2O)	-120.31	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*844
52.6	Hydrogen bromide	HBr (aq, 600 H2O)	-120.01	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
52.6	Hydrogen bromide	HBr (aq, 5 H2O)	-110.69	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*809

Most Influential reactions involving [Br3]- (aq)

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
0.999	1207.1	Br2 (aq) + Br- (aq) → [Br3]- (aq)	Δ_rG°(298.15 K) = -7.150 ± 0.025 kJ/mol	Mussini 1966, as quoted by CODATA Key Vals
0.000	1207.2	Br2 (aq) + Br- (aq) → [Br3]- (aq)	Δ_rH°(298.15 K) = -7.53 ± 0.30 (×3.748) kJ/mol	Vasilev 1973, as quoted by CODATA Key Vals

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.