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]

Hypofluorous acid

Formula: HOF (g)

CAS RN: 14034-79-8

ATcT ID: 14034-79-8*0

SMILES: OF

InChI: InChI=1S/FHO/c1-2/h2H

InChIKey: AQYSYJUIMQTRMV-UHFFFAOYSA-N

Hills Formula: F1H1O1

2D Image:

Aliases: Hypofluorous acid; Fluorine monohydroxide; Fluorine hydroxide; Hydroxyl fluoride; Hydroxyfluorine; HOF; FOH

Relative Molecular Mass: 36.00574 ± 0.00031

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-84.37	-87.27	± 0.19	kJ/mol

3D Image of HOF (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 73.4% of the provenance of Δ_fH° of HOF (g).
A total of 47 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
11.9	711.12	FOF (g) + H2O (g) → 2 HOF (g)	Δ_rH°(0 K) = 10.33 ± 0.20 kcal/mol	Karton 2009c
11.9	711.13	FOF (g) + H2O (g) → 2 HOF (g)	Δ_rH°(0 K) = 10.33 ± 0.20 kcal/mol	Karton 2009c
5.3	711.11	FOF (g) + H2O (g) → 2 HOF (g)	Δ_rH°(0 K) = 10.36 ± 0.30 kcal/mol	Karton 2009c
4.4	710.9	HOF (g) + H2 (g) → H2O (g) + HF (g)	Δ_rH°(0 K) = -102.04 ± 0.20 kcal/mol	Karton 2008, Karton 2006
2.9	711.10	FOF (g) + H2O (g) → 2 HOF (g)	Δ_rH°(0 K) = 10.33 ± 0.40 kcal/mol	Karton 2009c
2.9	704.6	HOF (g) → H (g) + O (g) + F (g)	Δ_rH°(0 K) = 149.32 ± 0.25 kcal/mol	Karton 2008
2.8	719.1	HOF (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = 15.069 ± 0.009 (×1.215) eV	Berkowitz 1973c, est unc
2.8	709.13	HOF (g) + H (g) → H2O (g) + F (g)	Δ_rH°(0 K) = -70.14 ± 0.25 kcal/mol	Karton 2009c
2.8	709.14	HOF (g) + H (g) → H2O (g) + F (g)	Δ_rH°(0 K) = -70.03 ± 0.25 kcal/mol	Karton 2006, Karton 2008
2.8	709.12	HOF (g) + H (g) → H2O (g) + F (g)	Δ_rH°(0 K) = -70.16 ± 0.25 kcal/mol	Karton 2009c
2.8	1003.4	HOCl (g) + F (g) → HOF (g) + Cl (g)	Δ_rH°(0 K) = 7.49 ± 0.25 kcal/mol	Karton 2009c
2.8	1003.5	HOCl (g) + F (g) → HOF (g) + Cl (g)	Δ_rH°(0 K) = 7.49 ± 0.25 kcal/mol	Karton 2009c
2.8	1006.8	HOCl (g) + HF (g) → HOF (g) + HCl (g)	Δ_rH°(0 K) = 40.49 ± 0.25 kcal/mol	Karton 2008, Karton 2006
2.2	1004.5	HOCl (g) + FO (g) → HOF (g) + ClO (g)	Δ_rH°(0 K) = -4.73 ± 0.25 kcal/mol	Karton 2009c
2.2	1004.4	HOCl (g) + FO (g) → HOF (g) + ClO (g)	Δ_rH°(0 K) = -4.75 ± 0.25 kcal/mol	Karton 2009c
2.0	704.5	HOF (g) → H (g) + O (g) + F (g)	Δ_rH°(0 K) = 149.24 ± 0.30 kcal/mol	Karton 2009c
2.0	703.11	HOF (g) → H (g) + O (g) + F (g)	Δ_rH°(0 K) = 149.10 ± 0.30 kcal/mol	Feller 2008, Feller 2007
2.0	704.4	HOF (g) → H (g) + O (g) + F (g)	Δ_rH°(0 K) = 149.23 ± 0.30 kcal/mol	Karton 2009c, Karton 2011
1.4	709.11	HOF (g) + H (g) → H2O (g) + F (g)	Δ_rH°(0 K) = -70.21 ± 0.35 kcal/mol	Karton 2009c
1.4	1003.3	HOCl (g) + F (g) → HOF (g) + Cl (g)	Δ_rH°(0 K) = 7.42 ± 0.35 kcal/mol	Karton 2009c

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HOF (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
32.0	Oxygen difluoride	FOF (g)	26.82	24.57	± 0.22	kJ/mol	53.99621 ± 0.00030	7783-41-7*0
19.9	Hypofluorous acid cation	[HOF]+ (g)	1142.02	1139.01	± 0.87	kJ/mol	36.00519 ± 0.00031	90243-22-4*0
15.0	Fluorooxidanyl	FO (g)	110.28	110.90	± 0.14	kJ/mol	34.99780 ± 0.00030	12061-70-0*0
10.5	Oxygen difluoride cation	[FOF]+ (g)	1292.12	1289.59	± 0.66	kJ/mol	53.99566 ± 0.00030	39432-25-2*0
9.7	Difluorodioxidane	FOOF (g)	35.33	31.60	± 0.40	kJ/mol	69.99561 ± 0.00060	7783-44-0*0
9.5	Water	H2O (l, eq.press.)		-285.797	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
9.5	Water	H2O (g, ortho)	-238.613	-241.801	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
9.5	Water	H2O (g, para)	-238.898	-241.801	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
9.5	Water	H2O (g)	-238.898	-241.801	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
9.5	Water	H2O (l)		-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*590

Most Influential reactions involving HOF (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
0.772	705.2	HOF (g) → [HOF]+ (g)	Δ_rH°(0 K) = 12.71 ± 0.01 eV	Berkowitz 1973c
0.273	706.6	[HOF]- (g, quartet) → HOF (g)	Δ_rH°(0 K) = -2.509 ± 0.050 eV	Ruscic W1RO
0.183	706.4	[HOF]- (g, quartet) → HOF (g)	Δ_rH°(0 K) = -2.447 ± 0.061 eV	Ruscic G4
0.182	711.12	FOF (g) + H2O (g) → 2 HOF (g)	Δ_rH°(0 K) = 10.33 ± 0.20 kcal/mol	Karton 2009c
0.182	711.13	FOF (g) + H2O (g) → 2 HOF (g)	Δ_rH°(0 K) = 10.33 ± 0.20 kcal/mol	Karton 2009c
0.094	706.3	[HOF]- (g, quartet) → HOF (g)	Δ_rH°(0 K) = -2.437 ± 0.085 eV	Ruscic G3X
0.085	705.1	HOF (g) → [HOF]+ (g)	Δ_rH°(0 K) = 12.69 ± 0.03 eV	Berkowitz 1973b
0.081	711.11	FOF (g) + H2O (g) → 2 HOF (g)	Δ_rH°(0 K) = 10.36 ± 0.30 kcal/mol	Karton 2009c
0.048	705.10	HOF (g) → [HOF]+ (g)	Δ_rH°(0 K) = 12.733 ± 0.040 eV	Ruscic W1RO
0.046	710.9	HOF (g) + H2 (g) → H2O (g) + HF (g)	Δ_rH°(0 K) = -102.04 ± 0.20 kcal/mol	Karton 2008, Karton 2006
0.045	711.10	FOF (g) + H2O (g) → 2 HOF (g)	Δ_rH°(0 K) = 10.33 ± 0.40 kcal/mol	Karton 2009c
0.040	1004.5	HOCl (g) + FO (g) → HOF (g) + ClO (g)	Δ_rH°(0 K) = -4.73 ± 0.25 kcal/mol	Karton 2009c
0.040	1004.4	HOCl (g) + FO (g) → HOF (g) + ClO (g)	Δ_rH°(0 K) = -4.75 ± 0.25 kcal/mol	Karton 2009c
0.037	1217.4	HOBr (g) + [FO]- (g) → HOF (g) + [BrO]- (g)	Δ_rH°(0 K) = -4.87 ± 1.0 kcal/mol	Ruscic G4
0.029	704.6	HOF (g) → H (g) + O (g) + F (g)	Δ_rH°(0 K) = 149.32 ± 0.25 kcal/mol	Karton 2008
0.029	719.1	HOF (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = 15.069 ± 0.009 (×1.215) eV	Berkowitz 1973c, est unc
0.029	1006.8	HOCl (g) + HF (g) → HOF (g) + HCl (g)	Δ_rH°(0 K) = 40.49 ± 0.25 kcal/mol	Karton 2008, Karton 2006
0.029	1003.5	HOCl (g) + F (g) → HOF (g) + Cl (g)	Δ_rH°(0 K) = 7.49 ± 0.25 kcal/mol	Karton 2009c
0.029	1003.4	HOCl (g) + F (g) → HOF (g) + Cl (g)	Δ_rH°(0 K) = 7.49 ± 0.25 kcal/mol	Karton 2009c
0.029	709.12	HOF (g) + H (g) → H2O (g) + F (g)	Δ_rH°(0 K) = -70.16 ± 0.25 kcal/mol	Karton 2009c

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.