Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Bromoform

Formula: CHBr3 (l)

CAS RN: 75-25-2

ATcT ID: 75-25-2*590

SMILES: C(Br)(Br)Br

InChI: InChI=1S/CHBr3/c2-1(3)4/h1H

InChIKey: DIKBFYAXUHHXCS-UHFFFAOYSA-N

Hills Formula: C1H1Br3

2D Image:

Aliases: CHBr3; Bromoform; Tribromomethane; Methane tribromide; Carbon tribromide; Methyl tribromide; Methenyl tribromide; Tribromocarbon; UN 2515; RCRA U225

Relative Molecular Mass: 252.7306 ± 0.0031

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	8.73	± 0.72	kJ/mol

Top contributors to the provenance of Δ_fH° of CHBr3 (l)

The 20 contributors listed below account only for 62.5% of the provenance of Δ_fH° of CHBr3 (l).
A total of 70 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
7.1	6331.7	CHBr3 (g) → C (g) + H (g) + 3 Br (g)	Δ_rH°(0 K) = 1200.4 ± 2.5 kJ/mol	Bross 2023
5.5	6336.6	CHBr3 (g) + 3 H2 (g) → CH4 (g) + 3 HBr (g)	Δ_rH°(0 K) = -229.7 ± 2.5 kJ/mol	Bross 2023
5.2	6441.6	CH2Br2 (g) + CBr4 (g) → 2 CHBr3 (g)	Δ_rH°(0 K) = -10.7 ± 2.5 kJ/mol	Bross 2023
4.9	6337.6	CHBr3 (g) + 2 H2 (g) → CH3Br (g) + 2 HBr (g)	Δ_rH°(0 K) = -156.0 ± 2.5 kJ/mol	Bross 2023
3.8	6338.6	CHBr3 (g) + 2 CH4 (g) → 3 CH3Br (g)	Δ_rH°(0 K) = -8.6 ± 2.5 kJ/mol	Bross 2023
3.6	6197.8	CBr4 (g) → C (g) + 4 Br (g)	Δ_rH°(0 K) = 1037.9 ± 2.5 kJ/mol	Bross 2023
3.6	6198.6	CBr4 (g) + 4 H (g) → CH4 (g) + 4 Br (g)	Δ_rH°(0 K) = -604.0 ± 2.5 kJ/mol	Bross 2023
3.3	1108.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
2.8	6258.7	CH3Br (g) + 3 Br (g) → CBr4 (g) + 3 H (g)	Δ_rH°(0 K) = 459.7 ± 2.5 kJ/mol	Bross 2023
2.6	6440.6	CH3Br (g) + CBr4 (g) → CH2Br2 (g) + CHBr3 (g)	Δ_rH°(0 K) = -17.1 ± 2.5 kJ/mol	Bross 2023
2.6	6335.1	CHBr3 (g) + Br2 (g) → CBr4 (g) + HBr (g)	Δ_rG°(588.3 K) = 3.27 ± 1.00 kJ/mol	King 1971, 3rd Law
2.2	6201.7	CBr4 (g) + 4 H2 (g) → CH4 (g) + 4 HBr (g)	Δ_rH°(0 K) = -321.6 ± 2.5 kJ/mol	Bross 2023
2.0	6371.2	CH2Br2 (g) + HBr (g) → CHBr3 (g) + H2 (g)	Δ_rH°(0 K) = 81.2 ± 2.5 kJ/mol	Bross 2023
2.0	9631.1	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
1.9	6344.1	CHBr3 (l) → CHBr3 (g)	Δ_rH°(298.15 K) = 46.05 ± 0.10 kJ/mol	Laynez 1972
1.8	6441.4	CH2Br2 (g) + CBr4 (g) → 2 CHBr3 (g)	Δ_rH°(0 K) = -2.00 ± 1.0 kcal/mol	Ruscic G4
1.8	6265.7	CH3Br (g) + 3 HBr (g) → CBr4 (g) + 3 H2 (g)	Δ_rH°(0 K) = 247.9 ± 2.5 kJ/mol	Bross 2023
1.7	6437.6	CH4 (g) + CHBr3 (g) → CH2Br2 (g) + CH3Br (g)	Δ_rH°(0 K) = -7.5 ± 2.5 kJ/mol	Bross 2023
1.7	6374.2	CH2Br2 (g) + CH3Br (g) → CHBr3 (g) + CH4 (g)	Δ_rH°(0 K) = 7.5 ± 2.5 kJ/mol	Bross 2023
1.5	6441.3	CH2Br2 (g) + CBr4 (g) → 2 CHBr3 (g)	Δ_rH°(0 K) = -2.21 ± 1.1 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHBr3 (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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
99.0	Bromoform	CHBr3 (g)	80.92	54.77	± 0.71	kJ/mol	252.7306 ± 0.0031	75-25-2*0
70.9	Tetrabromomethane	CBr4 (g)	144.72	115.02	± 0.74	kJ/mol	331.6267 ± 0.0041	558-13-4*0
54.6	Tetrabromomethane	CBr4 (cr, monoclinic)		60.53	± 0.96	kJ/mol	331.6267 ± 0.0041	558-13-4*500
47.8	Dibromomethane	CH2Br2 (g)	27.03	5.62	± 0.64	kJ/mol	173.8346 ± 0.0022	74-95-3*0
38.3	Bromomethane	CH3Br (g)	-20.48	-35.88	± 0.19	kJ/mol	94.9385 ± 0.0013	74-83-9*0
37.2	Bromomethane cation	[CH3Br]+ (g)	996.63	981.72	± 0.20	kJ/mol	94.9380 ± 0.0013	12538-70-4*0
36.3	Bromomethane	CH3Br (l)	-56.20	-59.22	± 0.20	kJ/mol	94.9385 ± 0.0013	74-83-9*590
32.6	Hydrogen bromide	HBr (g)	-27.52	-35.36	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*0
32.5	Bromoniumyl	[HBr]+ (g)	1098.16	1090.31	± 0.12	kJ/mol	80.9114 ± 0.0010	12258-64-9*0
29.7	Hydrogen bromide	HBr (aq, 2570 H2O)		-120.24	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*952

Most Influential reactions involving CHBr3 (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
0.996	6344.1	CHBr3 (l) → CHBr3 (g)	Δ_rH°(298.15 K) = 46.05 ± 0.10 kJ/mol	Laynez 1972
0.003	6344.2	CHBr3 (l) → CHBr3 (g)	Δ_rH°(298.15 K) = 44.3 ± 1.5 (×1.164) kJ/mol	ThermoData 2004, note unc2

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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.