Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Iodine monobromide

Formula: IBr (g)

CAS RN: 7789-33-5

ATcT ID: 7789-33-5*0

SMILES: BrI

SMILES: IBr

InChI: InChI=1S/BrI/c1-2

InChIKey: CBEQRNSPHCCXSH-UHFFFAOYSA-N

Hills Formula: Br1I1

2D Image:

Aliases: IBr; Iodine monobromide; Iodine bromide; Iodobromide; Bromine iodide; Bromine monoiodide; Monoiodomonobromide; Monoiodomonobromine; Monobromomonoiodide; Monobromomonoiodine

Relative Molecular Mass: 206.8085 ± 0.0010

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
49.713	40.766	± 0.067	kJ/mol

3D Image of IBr (g)

spin ON spin OFF

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

The 3 contributors listed below account for 94.7% of the provenance of Δ_fH° of IBr (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
66.0	1095.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
17.4	1352.2	IBr (g) → I (g) + Br (g)	Δ_rH°(0 K) = 14657 ± 4 cm-1	Brown 1932a, Eberhardt 1959, apud Gurvich TPIS
11.1	1352.1	IBr (g) → I (g) + Br (g)	Δ_rH°(0 K) = 14660 ± 5 cm-1	Brown 1932a

Top 10 species with enthalpies of formation correlated to the Δ_fH° of IBr (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
83.4	Bromine atom	Br (g)	117.911	111.848	± 0.056	kJ/mol	79.90400 ± 0.00100	10097-32-2*0
83.4	Bromine atom	Br (g, 2P3/2)	117.911	111.848	± 0.056	kJ/mol	79.90400 ± 0.00100	10097-32-2*1
83.4	Bromine atom	Br (g, 2P1/2)	161.995	155.933	± 0.056	kJ/mol	79.90400 ± 0.00100	10097-32-2*2
83.4	Dibromine	Br2 (g)	45.67	30.87	± 0.11	kJ/mol	159.8080 ± 0.0020	7726-95-6*0
83.4	Bromide	Br- (g)	-206.626	-212.689	± 0.056	kJ/mol	79.90455 ± 0.00100	24959-67-9*0
82.9	Bromanylium	Br+ (g)	1257.771	1251.709	± 0.056	kJ/mol	79.90345 ± 0.00100	22541-56-6*0
78.1	Bromochlorane	BrCl (g)	21.876	14.433	± 0.060	kJ/mol	115.3567 ± 0.0013	13863-41-7*0
40.8	Diatomic bromine cation	[Br2]+ (g)	1060.31	1045.36	± 0.23	kJ/mol	159.8075 ± 0.0020	12595-71-0*0
28.4	Hydrogen bromide	HBr (g)	-27.85	-35.69	± 0.13	kJ/mol	80.9119 ± 0.0010	10035-10-6*0
28.4	Bromoniumyl	[HBr]+ (g)	1097.83	1089.98	± 0.13	kJ/mol	80.9114 ± 0.0010	12258-64-9*0

Most Influential reactions involving IBr (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
0.927	6009.1	CF3Br (g) + I2 (g) → CF3I (g) + IBr (g)	Δ_rH°(298.15 K) = 9.55 ± 0.06 kcal/mol	Lord 1967, as quoted by Cox 1970
0.576	1352.2	IBr (g) → I (g) + Br (g)	Δ_rH°(0 K) = 14657 ± 4 cm-1	Brown 1932a, Eberhardt 1959, apud Gurvich TPIS
0.368	1352.1	IBr (g) → I (g) + Br (g)	Δ_rH°(0 K) = 14660 ± 5 cm-1	Brown 1932a
0.045	1353.1	IBr (g) → 1/2 I2 (g) + 1/2 Br2 (g)	Δ_rG°(418.5 K) = 8.38 ± 0.17 kJ/mol	McMorris 1931, 3rd Law
0.038	1367.1	IO (g) + Br (g) → IBr (g) + O (g)	Δ_rH°(0 K) = 11.70 ± 1.0 kcal/mol	Grant 2010
0.002	1352.3	IBr (g) → I (g) + Br (g)	Δ_rH°(0 K) = 14600 ± 60 cm-1	Badger 1931
0.002	1353.2	IBr (g) → 1/2 I2 (g) + 1/2 Br2 (g)	Δ_rH°(418.5 K) = 5.30 ± 0.75 kJ/mol	McMorris 1931, 2nd Law
0.002	6176.1	CF3I (g) + Br (g) → CF3 (g) + IBr (g)	Δ_rH°(298.15 K) = 9.8 ± 1.1 (×2.044) kcal/mol	Ruscic 1998, Okafo 1975, Okafo 1975a
0.001	1353.5	IBr (g) → 1/2 I2 (g) + 1/2 Br2 (g)	Δ_rH°(298.15 K) = 6.8 ± 1 kJ/mol	Blair 1933, apud Gurvich TPIS
0.000	1353.3	IBr (g) → 1/2 I2 (g) + 1/2 Br2 (g)	Δ_rH°(298.15 K) = 7.1 ± 1.2 (×1.022) kJ/mol	Muller 1926, apud Gurvich TPIS
0.000	1353.4	IBr (g) → 1/2 I2 (g) + 1/2 Br2 (g)	Δ_rH°(298.15 K) = 3.7 ± 3 kJ/mol	Bodenstein 1926, apud Gurvich TPIS
0.000	1352.4	IBr (g) → I (g) + Br (g)	Δ_rH°(0 K) = 41.79 ± 1.0 kcal/mol	Grant 2010

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
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		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]
8		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 [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.