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].

Cyanogen bromide

Formula: BrCN (g)
CAS RN: 506-68-3
ATcT ID: 506-68-3*0
SMILES: N#CBr
SMILES: BrC#N
InChI: InChI=1S/CBrN/c2-1-3
InChIKey: ATDGTVJJHBUTRL-UHFFFAOYSA-N
Hills Formula: C1Br1N1

2D Image:

N#CBr
Aliases: BrCN; Cyanogen bromide; Carbononitridic bromide; Cyanic bromide; Bromine cyanide; Bromocyan; Bromocyanide; Bromocyanogen; Cyanobromide; Campilit; UN 1889; NSC 89684; Cyanogen monobromide; Bromine monocyanide
Relative Molecular Mass: 105.9214 ± 0.0013

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
186.8180.2± 1.4kJ/mol

3D Image of BrCN (g)

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

The 20 contributors listed below account only for 87.7% of the provenance of ΔfH° of BrCN (g).
A total of 22 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
9.62919.4 BrCN (g) CH4 (g) → HCN (g) CH3Br (g) ΔrH°(0 K) = -1.87 ± 1.0 kcal/molRuscic G4
7.92919.3 BrCN (g) CH4 (g) → HCN (g) CH3Br (g) ΔrH°(0 K) = -2.27 ± 1.1 kcal/molRuscic G3X
7.32922.1 BrCN (g) → Br (g) CN (g) ΔrH°(0 K) = 3.77 ± 0.05 eVDavis 1968
5.72916.4 BrCN (g) H2 (g) → HCN (g) HBr (g) ΔrH°(0 K) = -18.98 ± 1.3 kcal/molRuscic G4
5.12923.1 BrCN (g) → Br+ (g) CN (g) ΔrH°(0 K) = 15.568 ± 0.058 (×1.022) eVDibeler 1967b, AE corr, est unc
5.02924.9 BrCN (g) HOCl (g) → ClCN (g) HOBr (g) ΔrH°(0 K) = -8.3 ± 1.0 (×1.354) kcal/molLee 1995c
4.92916.3 BrCN (g) H2 (g) → HCN (g) HBr (g) ΔrH°(0 K) = -19.05 ± 1.4 kcal/molRuscic G3X
4.12941.2 ICN (g) → I (g) CN (g) ΔrH°(0 K) = 26980 ± 200 cm-1Costen 1999, note unc2
3.82913.2 BrCN (g) H (g) → HCN (g) Br (g) ΔrH°(0 K) = -36.54 ± 1.60 kcal/molRuscic G4
3.72916.5 BrCN (g) H2 (g) → HCN (g) HBr (g) ΔrH°(0 K) = -19.89 ± 1.6 kcal/molRuscic CBS-n
3.72940.2 ICN (g) CH3Br (g) → BrCN (g) CH3I (g) ΔrH°(0 K) = 2.43 ± 1.0 kcal/molRuscic unpub
3.62915.4 BrCN (g) Cl (g) → ClCN (g) Br (g) ΔrH°(0 K) = -13.10 ± 1.60 kcal/molRuscic G4
3.52914.2 BrCN (g) F (g) → FCN (g) Br (g) ΔrH°(0 K) = -32.27 ± 1.60 kcal/molRuscic G4
3.22913.1 BrCN (g) H (g) → HCN (g) Br (g) ΔrH°(0 K) = -35.99 ± 1.72 kcal/molRuscic G3X
3.12915.3 BrCN (g) Cl (g) → ClCN (g) Br (g) ΔrH°(0 K) = -12.46 ± 1.72 kcal/molRuscic G3X
3.02914.1 BrCN (g) F (g) → FCN (g) Br (g) ΔrH°(0 K) = -32.30 ± 1.72 kcal/molRuscic G3X
3.02940.3 ICN (g) CH3Br (g) → BrCN (g) CH3I (g) ΔrH°(0 K) = 2.43 ± 1.1 kcal/molRuscic unpub
2.52940.1 ICN (g) CH3Br (g) → BrCN (g) CH3I (g) ΔrH°(0 K) = 2.40 ± 1.2 kcal/molRuscic unpub
2.02913.3 BrCN (g) H (g) → HCN (g) Br (g) ΔrH°(0 K) = -36.66 ± 2.16 kcal/molRuscic CBS-n
2.02915.5 BrCN (g) Cl (g) → ClCN (g) Br (g) ΔrH°(0 K) = -13.85 ± 2.16 kcal/molRuscic CBS-n

Top 10 species with enthalpies of formation correlated to the ΔfH° of BrCN (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
99.9 Cyanogen bromide cation[BrCN]+ (g)N#C[Br+]1331.31325.0± 1.4kJ/mol105.9209 ±
0.0013
34749-77-4*0
37.6 Isocyanogen bromideBrNC (g)[C]=NBr341.2335.5± 3.5kJ/mol105.9214 ±
0.0013
65997-98-0*0
31.6 Cyanogen bromide anion[BrCN]- (g)N#C[Br-]57.954.3± 3.8kJ/mol105.9220 ±
0.0013
54092-05-6*0
30.5 Cyanogen iodideICN (g)IC#N222.5222.0± 1.7kJ/mol152.92191 ±
0.00080
506-78-5*0
30.5 Cyanogen iodide cation[ICN]+ (g)I[C+]#N1271.31271.2± 1.7kJ/mol152.92136 ±
0.00080
34749-78-5*0
27.6 Isocyanogen bromide anion[BrNC]- (g)[C-]=NBr105.1101.9± 4.6kJ/mol105.9220 ±
0.0013
*238754-53-5*0
21.9 Isocyanogen bromide cation[BrNC]+ (g)[C]=N[Br+]1470.01464.2± 5.9kJ/mol105.9209 ±
0.0013
238754-53-5*0
10.1 Isocyanogen iodideINC (g)IN=[C]341.7341.9± 4.9kJ/mol152.92191 ±
0.00080
66004-32-8*0
6.1 BromomethaneCH3Br (g)CBr-20.48-35.88± 0.19kJ/mol94.9385 ±
0.0013
74-83-9*0
6.1 Cyanic fluorideFCN (g)N#CF8.488.81± 0.74kJ/mol45.01584 ±
0.00080
1495-50-7*0

Most Influential reactions involving BrCN (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
0.9892909.1 BrCN (g) → [BrCN]+ (g) ΔrH°(0 K) = 95675.5 ± 4.0 cm-1Li 2010b, note unc2
0.3712910.2 [BrCN]- (g) → BrCN (g) ΔrH°(0 K) = 1.330 ± 0.061 eVRuscic G4
0.3422931.4 BrCN (g) → BrNC (g) ΔrH°(0 K) = 36.82 ± 1.3 kcal/molRuscic G4
0.2942931.3 BrCN (g) → BrNC (g) ΔrH°(0 K) = 37.41 ± 1.4 kcal/molRuscic G3X
0.2252931.5 BrCN (g) → BrNC (g) ΔrH°(0 K) = 36.64 ± 1.6 kcal/molRuscic CBS-n
0.1912910.1 [BrCN]- (g) → BrCN (g) ΔrH°(0 K) = 1.302 ± 0.085 eVRuscic G3X
0.1722940.2 ICN (g) CH3Br (g) → BrCN (g) CH3I (g) ΔrH°(0 K) = 2.43 ± 1.0 kcal/molRuscic unpub
0.1632910.3 [BrCN]- (g) → BrCN (g) ΔrH°(0 K) = 1.374 ± 0.092 eVRuscic CBS-n
0.1422940.3 ICN (g) CH3Br (g) → BrCN (g) CH3I (g) ΔrH°(0 K) = 2.43 ± 1.1 kcal/molRuscic unpub
0.1192940.1 ICN (g) CH3Br (g) → BrCN (g) CH3I (g) ΔrH°(0 K) = 2.40 ± 1.2 kcal/molRuscic unpub
0.0982919.4 BrCN (g) CH4 (g) → HCN (g) CH3Br (g) ΔrH°(0 K) = -1.87 ± 1.0 kcal/molRuscic G4
0.0812919.3 BrCN (g) CH4 (g) → HCN (g) CH3Br (g) ΔrH°(0 K) = -2.27 ± 1.1 kcal/molRuscic G3X
0.0732922.1 BrCN (g) → Br (g) CN (g) ΔrH°(0 K) = 3.77 ± 0.05 eVDavis 1968
0.0632924.9 BrCN (g) HOCl (g) → ClCN (g) HOBr (g) ΔrH°(0 K) = -8.3 ± 1.0 (×1.354) kcal/molLee 1995c
0.0582916.4 BrCN (g) H2 (g) → HCN (g) HBr (g) ΔrH°(0 K) = -18.98 ± 1.3 kcal/molRuscic G4
0.0522923.1 BrCN (g) → Br+ (g) CN (g) ΔrH°(0 K) = 15.568 ± 0.058 (×1.022) eVDibeler 1967b, AE corr, est unc
0.0502916.3 BrCN (g) H2 (g) → HCN (g) HBr (g) ΔrH°(0 K) = -19.05 ± 1.4 kcal/molRuscic G3X
0.0472914.2 BrCN (g) F (g) → FCN (g) Br (g) ΔrH°(0 K) = -32.27 ± 1.60 kcal/molRuscic G4
0.0412914.1 BrCN (g) F (g) → FCN (g) Br (g) ΔrH°(0 K) = -32.30 ± 1.72 kcal/molRuscic G3X
0.0402915.4 BrCN (g) Cl (g) → ClCN (g) Br (g) ΔrH°(0 K) = -13.10 ± 1.60 kcal/molRuscic G4


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. 1.176 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.