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].

Chlorodifluoromethane

Formula: CHClF2 (g)

CAS RN: 75-45-6

ATcT ID: 75-45-6*0

SMILES: C(F)(F)Cl

InChI: InChI=1S/CHClF2/c2-1(3)4/h1H

InChIKey: VOPWNXZWBYDODV-UHFFFAOYSA-N

Hills Formula: C1H1Cl1F2

2D Image:

Aliases: CHClF2; Chlorodifluoromethane; Chloro(difluoro)methane; Difluorochloromethane; Monochlorodifluoromethane; Difluoromonochloromethane; Methane chloride difluoride; Methane difluoride chloride; Methane monochloride difluoride; Methane difluoride monochloride; Carbon chloride difluoride; Carbon difluoride chloride; Carbon monochloride difluoride; Carbon difluoride monochloride; CHF2Cl; F 22; FC 22; CFC 22; Freon 22; R 22; UN 1018; Algeon 22; Algofrene 22; Algofrene 6; Algofrene Type 6; Arcton 22; Arcton 4; Daiflon 22; Dymel 22; Electro-CF 22; Eskimon 22; Flon 22; Flugene 22; Fluorocarbon-22; Forane 22; Freon; Frigen; Frigen 22; Genetron 22; Haltron 22; Isceon 22; Isotron 22; Khaladon 22; Khladon 22; Propellant 22; Refrigerant 22; Ucon 22; Halocarbon 22; Monochlorodifluormethane

Relative Molecular Mass: 86.4681 ± 0.0012

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-475.58	-481.78	± 0.99	kJ/mol

3D Image of CHClF2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CHClF2 (g)

The 20 contributors listed below account only for 84.8% of the provenance of Δ_fH° of CHClF2 (g).
A total of 23 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
10.0	6437.1	CHClF2 (g) → C (g) + 1/2 H2 (g) + 1/2 Cl2 (g) + F2 (g)	Δ_rH°(0 K) = 1187.35 ± 3.1 kJ/mol	Csontos 2010
9.6	6440.3	CHClF2 (g) + 2 F (g) → CF4 (g) + H (g) + Cl (g)	Δ_rH°(0 K) = -270.15 ± 3.1 kJ/mol	Csontos 2010
9.3	6438.3	CHClF2 (g) + F (g) → CHF3 (g) + Cl (g)	Δ_rH°(0 K) = -168.79 ± 3.1 kJ/mol	Csontos 2010
8.5	6439.3	CHClF2 (g) + F (g) → CF3Cl (g) + H (g)	Δ_rH°(0 K) = -89.03 ± 3.1 kJ/mol	Csontos 2010
4.9	6441.3	CHClF2 (g) + Cl (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = 83.29 ± 4.2 kJ/mol	Csontos 2010
3.9	6450.4	CHFCl2 (g) + F (g) → CHClF2 (g) + Cl (g)	Δ_rH°(0 K) = -155.15 ± 4.2 kJ/mol	Csontos 2010
3.1	6442.3	CHClF2 (g) + 2 Cl (g) → CHCl3 (g) + 2 F (g)	Δ_rH°(0 K) = 294.56 ± 5.3 kJ/mol	Csontos 2010
3.1	6440.2	CHClF2 (g) + 2 F (g) → CF4 (g) + H (g) + Cl (g)	Δ_rH°(0 K) = -64.79 ± 1.3 kcal/mol	Ruscic G4
3.0	6442.2	CHClF2 (g) + 2 Cl (g) → CHCl3 (g) + 2 F (g)	Δ_rH°(0 K) = 70.36 ± 1.3 kcal/mol	Ruscic G4
3.0	6438.2	CHClF2 (g) + F (g) → CHF3 (g) + Cl (g)	Δ_rH°(0 K) = -41.08 ± 1.3 kcal/mol	Ruscic G4
2.9	6441.2	CHClF2 (g) + Cl (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = 19.66 ± 1.3 kcal/mol	Ruscic G4
2.7	6439.2	CHClF2 (g) + F (g) → CF3Cl (g) + H (g)	Δ_rH°(0 K) = -21.51 ± 1.3 kcal/mol	Ruscic G4
2.7	6450.3	CHFCl2 (g) + F (g) → CHClF2 (g) + Cl (g)	Δ_rH°(0 K) = -37.71 ± 1.2 kcal/mol	Ruscic W1RO
2.7	6440.1	CHClF2 (g) + 2 F (g) → CF4 (g) + H (g) + Cl (g)	Δ_rH°(0 K) = -64.82 ± 1.4 kcal/mol	Ruscic G3X
2.6	6442.1	CHClF2 (g) + 2 Cl (g) → CHCl3 (g) + 2 F (g)	Δ_rH°(0 K) = 70.47 ± 1.4 kcal/mol	Ruscic G3X
2.6	6438.1	CHClF2 (g) + F (g) → CHF3 (g) + Cl (g)	Δ_rH°(0 K) = -41.18 ± 1.4 kcal/mol	Ruscic G3X
2.5	6441.1	CHClF2 (g) + Cl (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = 19.25 ± 1.4 kcal/mol	Ruscic G3X
2.4	6439.1	CHClF2 (g) + F (g) → CF3Cl (g) + H (g)	Δ_rH°(0 K) = -21.64 ± 1.4 kcal/mol	Ruscic G3X
2.3	6450.2	CHFCl2 (g) + F (g) → CHClF2 (g) + Cl (g)	Δ_rH°(0 K) = -37.14 ± 1.3 kcal/mol	Ruscic G4
2.1	6443.3	CHClF2 (g) + 3 Cl (g) → CCl4 (g) + H (g) + 2 F (g)	Δ_rH°(0 K) = 395.99 ± 6.4 kJ/mol	Csontos 2010

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHClF2 (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
16.2	Fluorodichloromethane	CHFCl2 (g)	-277.64	-283.09	± 0.90	kJ/mol	102.9224 ± 0.0020	75-43-4*0
13.5	Chlorotrifluoromethane	CF3Cl (g)	-704.27	-709.38	± 0.56	kJ/mol	104.4586 ± 0.0012	75-72-9*0
11.7	Dichlorodifluoromethane	CF2Cl2 (g)	-488.89	-493.08	± 0.44	kJ/mol	120.9129 ± 0.0020	75-71-8*0
9.6	Fluoroform	CHF3 (g)	-689.30	-696.25	± 0.40	kJ/mol	70.01385 ± 0.00080	75-46-7*0
9.4	Tetrachloromethane	CCl4 (g)	-89.30	-91.47	± 0.41	kJ/mol	153.8215 ± 0.0037	56-23-5*0
9.3	Tetrachloromethane	CCl4 (l)	-104.57	-123.98	± 0.41	kJ/mol	153.8215 ± 0.0037	56-23-5*500
9.2	Tetrafluoromethane	CF4 (g)	-927.65	-933.62	± 0.23	kJ/mol	88.00431 ± 0.00080	75-73-0*0
9.0	Fluoroform	CHF3 (l)		-704.71	± 0.42	kJ/mol	70.01385 ± 0.00080	75-46-7*590
9.0	Chloroform	CHCl3 (g)	-94.54	-99.44	± 0.39	kJ/mol	119.3767 ± 0.0028	67-66-3*0
8.3	Chloroform	CHCl3 (l)		-130.84	± 0.42	kJ/mol	119.3767 ± 0.0028	67-66-3*590

Most Influential reactions involving CHClF2 (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
0.117	6439.3	CHClF2 (g) + F (g) → CF3Cl (g) + H (g)	Δ_rH°(0 K) = -89.03 ± 3.1 kJ/mol	Csontos 2010
0.109	6438.3	CHClF2 (g) + F (g) → CHF3 (g) + Cl (g)	Δ_rH°(0 K) = -168.79 ± 3.1 kJ/mol	Csontos 2010
0.101	6440.3	CHClF2 (g) + 2 F (g) → CF4 (g) + H (g) + Cl (g)	Δ_rH°(0 K) = -270.15 ± 3.1 kJ/mol	Csontos 2010
0.100	6437.1	CHClF2 (g) → C (g) + 1/2 H2 (g) + 1/2 Cl2 (g) + F2 (g)	Δ_rH°(0 K) = 1187.35 ± 3.1 kJ/mol	Csontos 2010
0.084	6450.4	CHFCl2 (g) + F (g) → CHClF2 (g) + Cl (g)	Δ_rH°(0 K) = -155.15 ± 4.2 kJ/mol	Csontos 2010
0.060	6441.3	CHClF2 (g) + Cl (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = 83.29 ± 4.2 kJ/mol	Csontos 2010
0.058	6450.3	CHFCl2 (g) + F (g) → CHClF2 (g) + Cl (g)	Δ_rH°(0 K) = -37.71 ± 1.2 kcal/mol	Ruscic W1RO
0.050	6450.2	CHFCl2 (g) + F (g) → CHClF2 (g) + Cl (g)	Δ_rH°(0 K) = -37.14 ± 1.3 kcal/mol	Ruscic G4
0.043	6450.1	CHFCl2 (g) + F (g) → CHClF2 (g) + Cl (g)	Δ_rH°(0 K) = -37.12 ± 1.4 kcal/mol	Ruscic G3X
0.038	6439.2	CHClF2 (g) + F (g) → CF3Cl (g) + H (g)	Δ_rH°(0 K) = -21.51 ± 1.3 kcal/mol	Ruscic G4
0.037	6442.3	CHClF2 (g) + 2 Cl (g) → CHCl3 (g) + 2 F (g)	Δ_rH°(0 K) = 294.56 ± 5.3 kJ/mol	Csontos 2010
0.035	6441.2	CHClF2 (g) + Cl (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = 19.66 ± 1.3 kcal/mol	Ruscic G4
0.035	6442.2	CHClF2 (g) + 2 Cl (g) → CHCl3 (g) + 2 F (g)	Δ_rH°(0 K) = 70.36 ± 1.3 kcal/mol	Ruscic G4
0.035	6438.2	CHClF2 (g) + F (g) → CHF3 (g) + Cl (g)	Δ_rH°(0 K) = -41.08 ± 1.3 kcal/mol	Ruscic G4
0.033	6440.2	CHClF2 (g) + 2 F (g) → CF4 (g) + H (g) + Cl (g)	Δ_rH°(0 K) = -64.79 ± 1.3 kcal/mol	Ruscic G4
0.032	6439.1	CHClF2 (g) + F (g) → CF3Cl (g) + H (g)	Δ_rH°(0 K) = -21.64 ± 1.4 kcal/mol	Ruscic G3X
0.030	6441.1	CHClF2 (g) + Cl (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = 19.25 ± 1.4 kcal/mol	Ruscic G3X
0.030	6442.1	CHClF2 (g) + 2 Cl (g) → CHCl3 (g) + 2 F (g)	Δ_rH°(0 K) = 70.47 ± 1.4 kcal/mol	Ruscic G3X
0.030	6438.1	CHClF2 (g) + F (g) → CHF3 (g) + Cl (g)	Δ_rH°(0 K) = -41.18 ± 1.4 kcal/mol	Ruscic G3X
0.028	6440.1	CHClF2 (g) + 2 F (g) → CF4 (g) + H (g) + Cl (g)	Δ_rH°(0 K) = -64.82 ± 1.4 kcal/mol	Ruscic G3X

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.