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]

Fluorooxidanyl

Formula: FO (g)

CAS RN: 12061-70-0

ATcT ID: 12061-70-0*0

SMILES: [O]F

InChI: InChI=1S/FO/c1-2

InChIKey: FXOFAYKVTOLJTJ-UHFFFAOYSA-N

Hills Formula: F1O1

2D Image:

Aliases: FO; Fluorooxidanyl; Fluoroxyl radical; Fluoroxyl; Fluorine monoxide radical; Fluorine monoxide; Oxygen fluoride radical; Oxygen fluoride; Fluorine oxide; Fluorooxy; Fluorooxy radical; Flouorosyl radical; Fluorosyl; Hypofluorite radical; Oxygen monofluoride; OF

Relative Molecular Mass: 34.99780 ± 0.00030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
110.28	110.90	± 0.14	kJ/mol

3D Image of FO (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 65.6% of the provenance of Δ_fH° of FO (g).
A total of 64 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
9.7	623.7	FO (g) + H (g) → OH (g) + F (g)	Δ_rH°(0 K) = -50.59 ± 0.10 kcal/mol	Karton 2009c
9.6	903.7	ClO (g) + F (g) → FO (g) + Cl (g)	Δ_rH°(0 K) = 12.23 ± 0.10 kcal/mol	Karton 2009c
5.5	616.4	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 213.69 ± 0.56 kJ/mol	Harding 2008
4.4	615.8	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 51.17 ± 0.15 kcal/mol	Karton 2008, Karton 2009c
3.5	616.2	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 214.16 ± 0.70 kJ/mol	Harding 2008
3.1	616.3	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 213.55 ± 0.74 kJ/mol	Harding 2008
3.0	616.1	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 213.56 ± 0.75 kJ/mol	Tajti 2004, est unc
2.4	614.8	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 51.10 ± 0.2 kcal/mol	Feller 2010
2.4	614.7	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 51.02 ± 0.2 kcal/mol	Feller 2008
2.4	616.5	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 214.16 ± 0.84 kJ/mol	Harding 2008
2.4	616.7	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 213.69 ± 0.84 kJ/mol	Harding 2008
2.4	623.6	FO (g) + H (g) → OH (g) + F (g)	Δ_rH°(0 K) = -50.62 ± 0.20 kcal/mol	Karton 2009c
2.4	903.6	ClO (g) + F (g) → FO (g) + Cl (g)	Δ_rH°(0 K) = 12.20 ± 0.20 kcal/mol	Karton 2009c
2.2	689.9	FOOF (g) + 2 OH (g) → H2O2 (g) + 2 FO (g)	Δ_rH°(0 K) = -4.55 ± 0.25 kcal/mol	Karton 2009c
1.6	635.7	FOF (g) → FO (g) + F (g)	Δ_rH°(0 K) = 38.50 ± 0.15 kcal/mol	Karton 2009c
1.5	615.7	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 51.18 ± 0.25 kcal/mol	Karton 2009c
1.5	623.4	FO (g) + H (g) → OH (g) + F (g)	Δ_rH°(0 K) = -50.76 ± 0.25 kcal/mol	Karton 2009c
1.5	623.5	FO (g) + H (g) → OH (g) + F (g)	Δ_rH°(0 K) = -50.74 ± 0.25 kcal/mol	Karton 2009c
1.5	903.4	ClO (g) + F (g) → FO (g) + Cl (g)	Δ_rH°(0 K) = 12.24 ± 0.25 kcal/mol	Karton 2009c
1.5	903.5	ClO (g) + F (g) → FO (g) + Cl (g)	Δ_rH°(0 K) = 12.22 ± 0.25 kcal/mol	Karton 2009c

Top 10 species with enthalpies of formation correlated to the Δ_fH° of FO (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
28.1	Difluorodioxidane	FOOF (g)	35.33	31.60	± 0.40	kJ/mol	69.99561 ± 0.00060	7783-44-0*0
24.4	Oxygen difluoride	FOF (g)	26.82	24.57	± 0.22	kJ/mol	53.99621 ± 0.00030	7783-41-7*0
22.2	Hypofluorite	[FO]- (g)	-108.84	-108.67	± 0.48	kJ/mol	34.99835 ± 0.00030	12763-66-5*0
18.0	Fluorodioxidanyl	FOO (g)	26.89	25.18	± 0.26	kJ/mol	50.99720 ± 0.00060	15499-23-7*0
15.0	Hypofluorous acid	HOF (g)	-84.37	-87.27	± 0.19	kJ/mol	36.00574 ± 0.00031	14034-79-8*0
14.0	Oxofluoronium	[FO]+ (g)	1342.66	1342.61	± 0.80	kJ/mol	34.99725 ± 0.00030	12763-67-6*0
11.8	Fluorine atom	F (g)	77.252	79.358	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*0
11.8	Fluorine atom	F (g, 2P3/2)	77.252	79.037	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*1
11.8	Fluorine atom	F (g, 2P1/2)	82.087	83.872	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*2
11.8	Fluoride	F- (g)	-250.912	-249.128	± 0.017	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*0

Most Influential reactions involving FO (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
0.673	617.1	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.77 ± 0.01 eV	Dyke 1980
0.650	618.1	[FO]- (g) → FO (g)	Δ_rH°(0 K) = 2.272 ± 0.006 eV	Gilles 1992
0.153	689.9	FOOF (g) + 2 OH (g) → H2O2 (g) + 2 FO (g)	Δ_rH°(0 K) = -4.55 ± 0.25 kcal/mol	Karton 2009c
0.131	635.7	FOF (g) → FO (g) + F (g)	Δ_rH°(0 K) = 38.50 ± 0.15 kcal/mol	Karton 2009c
0.104	903.7	ClO (g) + F (g) → FO (g) + Cl (g)	Δ_rH°(0 K) = 12.23 ± 0.10 kcal/mol	Karton 2009c
0.102	623.7	FO (g) + H (g) → OH (g) + F (g)	Δ_rH°(0 K) = -50.59 ± 0.10 kcal/mol	Karton 2009c
0.074	617.2	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.78 ± 0.03 eV	Zhang 1994
0.060	688.9	FOOF (g) → 2 FO (g)	Δ_rH°(0 K) = 43.88 ± 0.30 (×1.325) kcal/mol	Karton 2009c, Karton 2011
0.060	688.8	FOOF (g) → 2 FO (g)	Δ_rH°(0 K) = 44.65 ± 0.40 kcal/mol	Karton 2009c, Karton 2011
0.057	1185.1	BrO (g) + F (g) → FO (g) + Br (g)	Δ_rH°(0 K) = 4.78 ± 0.3 kcal/mol	Feller 2008
0.056	616.4	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 213.69 ± 0.56 kJ/mol	Harding 2008
0.053	662.7	FOO (g) + OH (g) → HO2 (g) + FO (g)	Δ_rH°(0 K) = 14.93 ± 0.25 (×1.189) kcal/mol	Karton 2009c
0.048	618.11	[FO]- (g) → FO (g)	Δ_rH°(0 K) = 2.268 ± 0.022 eV	Boese 2004
0.047	635.6	FOF (g) → FO (g) + F (g)	Δ_rH°(0 K) = 38.51 ± 0.25 kcal/mol	Karton 2009c
0.044	615.8	FO (g) → F (g) + O (g)	Δ_rH°(0 K) = 51.17 ± 0.15 kcal/mol	Karton 2008, Karton 2009c
0.044	661.6	FOO (g) → FO (g) + O (g)	Δ_rH°(0 K) = 79.09 ± 0.30 kcal/mol	Karton 2009c, Karton 2008, Karton 2006, Karton 2011
0.042	617.10	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.766 ± 0.040 eV	Ruscic W1RO
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
0.038	662.6	FOO (g) + OH (g) → HO2 (g) + FO (g)	Δ_rH°(0 K) = 14.73 ± 0.35 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.