Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Formyl fluoride

Formula: CHFO (g)

CAS RN: 1493-02-3

ATcT ID: 1493-02-3*0

SMILES: FC=O

InChI: InChI=1S/CHFO/c2-1-3/h1H

InChIKey: NHGVZTMBVDFPHJ-UHFFFAOYSA-N

Hills Formula: C1H1F1O1

2D Image:

Aliases: CHFO; Formyl fluoride; Fluoroformaldehyde; Hydrogen carbonyl fluoride; HFCO; FHCO; COHF; COFH

Relative Molecular Mass: 48.01644 ± 0.00086

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-378.64	-382.23	± 0.31	kJ/mol

3D Image of CHFO (g)

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

The 20 contributors listed below account only for 67.9% of the provenance of Δ_fH° of CHFO (g).
A total of 78 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
19.7	5957.11	CH2O (g) + CF2O (g) → 2 CHFO (g)	Δ_rH°(0 K) = -11.56 ± 0.20 kcal/mol	Karton 2011
8.7	5957.10	CH2O (g) + CF2O (g) → 2 CHFO (g)	Δ_rH°(0 K) = -11.60 ± 0.30 kcal/mol	Karton 2011
6.3	5956.1	CHFO (g) → C (g) + 1/2 H2 (g) + 1/2 F2 (g) + 1/2 O2 (g)	Δ_rH°(0 K) = 1090.42 ± 1.2 kJ/mol	Nagy 2010
5.7	5953.11	CHFO (g) → H (g) + F (g) + C (g) + O (g)	Δ_rH°(0 K) = 389.55 ± 0.30 kcal/mol	Karton 2011
3.3	5934.1	CF2O (g) → C (g) + F2 (g) + 1/2 O2 (g)	Δ_rH°(0 K) = 1315.03 ± 1.2 kJ/mol	Nagy 2010
3.1	5957.13	CH2O (g) + CF2O (g) → 2 CHFO (g)	Δ_rH°(0 K) = -11.65 ± 0.5 kcal/mol	Matus 2008, est unc
3.1	5957.12	CH2O (g) + CF2O (g) → 2 CHFO (g)	Δ_rH°(0 K) = -11.70 ± 0.5 kcal/mol	Matus 2008, est unc
3.0	5928.11	CF2O (g) → C (g) + O (g) + 2 F (g)	Δ_rH°(0 K) = 410.03 ± 0.30 kcal/mol	Karton 2011
1.6	5953.10	CHFO (g) → H (g) + F (g) + C (g) + O (g)	Δ_rH°(0 K) = 389.50 ± 0.56 kcal/mol	Karton 2011
1.6	6000.1	CHClO (g) + 1/2 F2 (g) → CHFO (g) + 1/2 Cl2 (g)	Δ_rH°(0 K) = -197.95 ± 2.10 kJ/mol	Nagy 2010
1.4	5957.9	CH2O (g) + CF2O (g) → 2 CHFO (g)	Δ_rH°(0 K) = -11.49 ± 0.75 kcal/mol	Karton 2011
1.3	5935.11	2 CF2O (g) → CF4 (g) + CO2 (g)	Δ_rH°(0 K) = -27.38 ± 0.9 kcal/mol	Ruscic W1RO
1.2	5958.11	FCO (g) → C (g) + O (g) + F (g)	Δ_rH°(0 K) = 289.7 ± 0.6 kcal/mol	Breidung 2006, Breidung 2006, est unc
1.1	5936.7	2 CF2O (g) + CH4 (g) → 2 CH2O (g) + CF4 (g)	Δ_rH°(0 K) = 32.07 ± 0.9 kcal/mol	Ruscic W1RO
1.1	5929.5	CF2O (g) → C (g) + O (g) + 2 F (g)	Δ_rH°(0 K) = 410.30 ± 0.5 kcal/mol	Feller 2008
1.0	5935.7	2 CF2O (g) → CF4 (g) + CO2 (g)	Δ_rH°(0 K) = -27.63 ± 1.0 kcal/mol	Ruscic G4
1.0	5937.7	2 CF2O (g) + CH2CH2 (g) → 2 CH2O (g) + CF2CF2 (g)	Δ_rH°(0 K) = 63.52 ± 0.9 kcal/mol	Ruscic W1RO
0.9	5957.8	CH2O (g) + CF2O (g) → 2 CHFO (g)	Δ_rH°(0 K) = -11.68 ± 0.9 kcal/mol	Ruscic W1RO
0.9	5958.12	FCO (g) → C (g) + O (g) + F (g)	Δ_rH°(0 K) = 290.2 ± 0.7 kcal/mol	Dixon 1998, Breidung 2006, Breidung 2006, est unc
0.9	5936.4	2 CF2O (g) + CH4 (g) → 2 CH2O (g) + CF4 (g)	Δ_rH°(0 K) = 31.47 ± 1.0 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHFO (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
78.9	Fluoroformyl	FCO (g)	-176.63	-176.04	± 0.37	kJ/mol	47.00850 ± 0.00085	1871-24-5*0
56.4	Difluorophosgene	CF2O (g)	-603.36	-606.46	± 0.40	kJ/mol	66.00691 ± 0.00085	353-50-4*0
43.7	Difluorophosgene cation	[CF2O]+ (g)	653.43	650.67	± 0.51	kJ/mol	66.00636 ± 0.00085	73256-56-1*0
18.6	Formyl fluoride cation	[CHFO]+ (g)	816.6	813.3	± 1.3	kJ/mol	48.01589 ± 0.00086	99766-68-4*0
16.8	Formaldehyde	CH2O (g, triplet)	196.002	192.699	± 0.096	kJ/mol	30.02598 ± 0.00087	50-00-0*1
16.8	Formaldehyde	CH2O (g, ortho singlet)	-105.263	-109.229	± 0.096	kJ/mol	30.02598 ± 0.00087	50-00-0*22
16.8	Formaldehyde	CH2O (g, para singlet)	-105.389	-109.229	± 0.096	kJ/mol	30.02598 ± 0.00087	50-00-0*21
16.8	Formaldehyde	CH2O (g, singlet)	-105.389	-109.229	± 0.096	kJ/mol	30.02598 ± 0.00087	50-00-0*2
16.8	Formaldehyde	CH2O (g)	-105.389	-109.229	± 0.096	kJ/mol	30.02598 ± 0.00087	50-00-0*0
16.8	Formyl	HCO (g)	41.381	41.755	± 0.096	kJ/mol	29.01804 ± 0.00086	2597-44-6*0

Most Influential reactions involving CHFO (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
0.889	5968.1	CHFO (g) → FCO (g) + H (g)	Δ_rH°(0 K) = 34950 ± 20 cm-1	Maul 1999
0.387	5954.1	CHFO (g) → [CHFO]+ (g)	Δ_rH°(0 K) = 12.37 ± 0.02 eV	Wittel 1976
0.362	5957.11	CH2O (g) + CF2O (g) → 2 CHFO (g)	Δ_rH°(0 K) = -11.56 ± 0.20 kcal/mol	Karton 2011
0.161	5957.10	CH2O (g) + CF2O (g) → 2 CHFO (g)	Δ_rH°(0 K) = -11.60 ± 0.30 kcal/mol	Karton 2011
0.116	6000.1	CHClO (g) + 1/2 F2 (g) → CHFO (g) + 1/2 Cl2 (g)	Δ_rH°(0 K) = -197.95 ± 2.10 kJ/mol	Nagy 2010
0.096	5954.9	CHFO (g) → [CHFO]+ (g)	Δ_rH°(0 K) = 12.396 ± 0.040 eV	Ruscic W1RO
0.096	6305.5	C6H5C(O)F (g) + CHFO (g) → C6H5C(O)H (g) + CF2O (g)	Δ_rH°(0 K) = 10.30 ± 0.85 kcal/mol	Ruscic W1RO
0.096	6304.5	C6H5C(O)F (g) + CH2O (g) → C6H5C(O)H (g) + CHFO (g)	Δ_rH°(0 K) = -1.38 ± 0.85 kcal/mol	Ruscic W1RO
0.086	6305.4	C6H5C(O)F (g) + CHFO (g) → C6H5C(O)H (g) + CF2O (g)	Δ_rH°(0 K) = 10.30 ± 0.90 kcal/mol	Ruscic CBS-n
0.086	6305.1	C6H5C(O)F (g) + CHFO (g) → C6H5C(O)H (g) + CF2O (g)	Δ_rH°(0 K) = 10.78 ± 0.90 kcal/mol	Ruscic G3X
0.086	6305.2	C6H5C(O)F (g) + CHFO (g) → C6H5C(O)H (g) + CF2O (g)	Δ_rH°(0 K) = 10.23 ± 0.90 kcal/mol	Ruscic G4
0.085	6304.2	C6H5C(O)F (g) + CH2O (g) → C6H5C(O)H (g) + CHFO (g)	Δ_rH°(0 K) = -1.21 ± 0.90 kcal/mol	Ruscic G4
0.085	6304.1	C6H5C(O)F (g) + CH2O (g) → C6H5C(O)H (g) + CHFO (g)	Δ_rH°(0 K) = -0.82 ± 0.90 kcal/mol	Ruscic G3X
0.085	6304.4	C6H5C(O)F (g) + CH2O (g) → C6H5C(O)H (g) + CHFO (g)	Δ_rH°(0 K) = -1.18 ± 0.90 kcal/mol	Ruscic CBS-n
0.083	5954.10	CHFO (g) → [CHFO]+ (g)	Δ_rH°(0 K) = 12.410 ± 0.043 eV	Matus 2008, est unc
0.083	5954.11	CHFO (g) → [CHFO]+ (g)	Δ_rH°(0 K) = 12.416 ± 0.043 eV	Matus 2008, est unc
0.069	6305.3	C6H5C(O)F (g) + CHFO (g) → C6H5C(O)H (g) + CF2O (g)	Δ_rH°(0 K) = 10.78 ± 1.0 kcal/mol	Ruscic CBS-n
0.069	6304.3	C6H5C(O)F (g) + CH2O (g) → C6H5C(O)H (g) + CHFO (g)	Δ_rH°(0 K) = -0.78 ± 1.0 kcal/mol	Ruscic CBS-n
0.064	5956.1	CHFO (g) → C (g) + 1/2 H2 (g) + 1/2 F2 (g) + 1/2 O2 (g)	Δ_rH°(0 K) = 1090.42 ± 1.2 kJ/mol	Nagy 2010
0.059	5953.11	CHFO (g) → H (g) + F (g) + C (g) + O (g)	Δ_rH°(0 K) = 389.55 ± 0.30 kcal/mol	Karton 2011

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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
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		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.