Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Chloroform

Formula: CHCl3 (l)

CAS RN: 67-66-3

ATcT ID: 67-66-3*590

SMILES: C(Cl)(Cl)Cl

InChI: InChI=1S/CHCl3/c2-1(3)4/h1H

InChIKey: HEDRZPFGACZZDS-UHFFFAOYSA-N

Hills Formula: C1H1Cl3

2D Image:

Aliases: CHCl3; Chloroform; Trichloromethane; Methane trichloride; Carbon trichloride; Methyl trichloride; Methenyl trichloride; Trichlorocarbon; CCl3H; UN 1888; RCRA U044; R 20; Halocarbon 20; Freon 20; FC 20; CFC 20; HCC 20; Genetron 20

Relative Molecular Mass: 119.3767 ± 0.0028

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-130.93	± 0.43	kJ/mol

Top contributors to the provenance of Δ_fH° of CHCl3 (l)

The 20 contributors listed below account only for 65.5% of the provenance of Δ_fH° of CHCl3 (l).
A total of 151 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
13.6	6267.1	CHCl3 (l) → CHCl3 (g)	Δ_rH°(298.15 K) = 31.40 ± 0.16 kJ/mol	Majer 1985
9.6	6383.6	CH2Cl2 (g) + CCl4 (g) → 2 CHCl3 (g)	Δ_rH°(0 K) = -3.11 ± 0.25 kcal/mol	Karton 2017
6.1	6263.8	CHCl3 (g) → C (g) + 3 Cl (g) + H (g)	Δ_rH°(0 K) = 329.79 ± 0.35 kcal/mol	Karton 2017
6.0	6266.5	CHCl3 (g) + 2 H (g) → CH3Cl (g) + 2 Cl (g)	Δ_rH°(0 K) = -41.52 ± 0.30 kcal/mol	Karton 2017
3.9	6382.6	CH3Cl (g) + CCl4 (g) → CH2Cl2 (g) + CHCl3 (g)	Δ_rH°(0 K) = -4.27 ± 0.25 kcal/mol	Karton 2017
3.4	6664.8	CO2 (g) + CCl4 (g) → 2 CCl2O (g)	Δ_rH°(0 K) = 11.18 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
3.0	5915.6	CCl4 (g) + 4 F (g) → CF4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -160.16 ± 0.30 (×1.114) kcal/mol	Karton 2017
2.8	6308.6	CH2Cl2 (g) + Cl (g) → CHCl3 (g) + H (g)	Δ_rH°(0 K) = 21.34 ± 0.30 kcal/mol	Karton 2017
2.5	6381.6	CH4 (g) + CCl4 (g) → CH3Cl (g) + CHCl3 (g)	Δ_rH°(0 K) = -3.24 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
2.2	6379.7	CH4 (g) + CHCl3 (g) → CH2Cl2 (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.13 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
1.9	5911.9	CCl4 (g) → C (g) + 4 Cl (g)	Δ_rH°(0 K) = 305.34 ± 0.35 (×1.215) kcal/mol	Karton 2017
1.7	6188.6	CH3Cl (g) + 3 Cl (g) → CCl4 (g) + 3 H (g)	Δ_rH°(0 K) = 65.97 ± 0.30 (×1.189) kcal/mol	Karton 2017
1.6	6268.2	CHCl3 (l) + 1/2 O2 (g) + H2O (cr,l) → CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -113.10 ± 0.8 kcal/mol	Hu 1969, est unc
1.5	5913.6	CCl4 (g) + 4 H (g) → CH4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -87.18 ± 0.30 (×1.61) kcal/mol	Karton 2017, Karton 2011, Karton 2006
1.1	6200.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 (×2.538) eV	Song 2001
1.0	6305.7	CH2Cl2 (g) → C (g) + 2 H (g) + 2 Cl (g)	Δ_rH°(0 K) = 351.13 ± 0.35 kcal/mol	Karton 2017
0.8	5928.1	CCl3 (g) + Br2 (g) → CCl3Br (g) + Br (g)	Δ_rG°(437 K) = -3.5 ± 0.5 kcal/mol	Hudgens 1991, 3rd Law
0.8	6265.5	CHCl3 (g) + Cl (g) → CCl4 (g) + H (g)	Δ_rH°(0 K) = 24.45 ± 0.30 kcal/mol	Karton 2017
0.7	6383.5	CH2Cl2 (g) + CCl4 (g) → 2 CHCl3 (g)	Δ_rH°(0 K) = -3.14 ± 0.9 kcal/mol	Ruscic W1RO
0.6	6309.5	CH2Cl2 (g) + 2 Cl (g) → CCl4 (g) + 2 H (g)	Δ_rH°(0 K) = 45.73 ± 0.30 kcal/mol	Karton 2017

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHCl3 (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
92.6	Chloroform	CHCl3 (g)	-94.62	-99.52	± 0.40	kJ/mol	119.3767 ± 0.0028	67-66-3*0
63.4	Bromotrichloromethane	CCl3Br (g)	-29.94	-39.09	± 0.54	kJ/mol	198.2728 ± 0.0030	75-62-7*0
60.8	Tetrachloromethane	CCl4 (g)	-89.41	-91.58	± 0.42	kJ/mol	153.8215 ± 0.0037	56-23-5*0
60.5	Tetrachloromethane	CCl4 (l)	-104.67	-124.08	± 0.42	kJ/mol	153.8215 ± 0.0037	56-23-5*500
46.1	Dichloromethane	CH2Cl2 (g)	-86.91	-93.77	± 0.34	kJ/mol	84.9320 ± 0.0020	75-09-2*0
42.1	Dichloromethane	CH2Cl2 (l)		-122.77	± 0.37	kJ/mol	84.9320 ± 0.0020	75-09-2*590
32.1	Chloromethane	CH3Cl (g)	-74.72	-82.65	± 0.18	kJ/mol	50.4872 ± 0.0012	74-87-3*0
31.8	Chloromethane cation	[CH3Cl]+ (g)	1014.56	1007.79	± 0.18	kJ/mol	50.4867 ± 0.0012	12538-71-5*0
31.6	Chloromethane	CH3Cl (l)	-106.51	-102.55	± 0.19	kJ/mol	50.4872 ± 0.0012	74-87-3*590
28.8	Bromodichloromethane	CHCl2Br (g)	-34.9	-46.6	± 1.2	kJ/mol	163.8280 ± 0.0022	75-27-4*0

Most Influential reactions involving CHCl3 (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	6267.1	CHCl3 (l) → CHCl3 (g)	Δ_rH°(298.15 K) = 31.40 ± 0.16 kJ/mol	Majer 1985
0.016	6268.2	CHCl3 (l) + 1/2 O2 (g) + H2O (cr,l) → CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -113.10 ± 0.8 kcal/mol	Hu 1969, est unc
0.002	6268.1	CHCl3 (l) + 1/2 O2 (g) + H2O (cr,l) → CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -113.30 ± 2.00 kcal/mol	Smith 1953, as quoted by Cox 1970
0.002	6270.1	CHCl3 (l) + Cl2 (g) → CCl4 (l) + HCl (g)	Δ_rH°(298.15 K) = -22.3 ± 1.0 (×1.915) kcal/mol	Kirkbride 1956, Cox 1970
0.002	6269.1	CHCl3 (l) + Cl2 (g) → CCl4 (l) + HCl (g)	Δ_rH°(298.15 K) = -22.30 ± 1.00 (×1.915) kcal/mol	as quoted by Cox 1970

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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6		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]
7		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] and Ruscic and Bross[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.