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].

Fluorochlorate

Formula: [ClF]- (g)

CAS RN: 12272-56-9

ATcT ID: 12272-56-9*0

SMILES: [Cl-]F

InChI: InChI=1S/ClF/c1-2/q-1

InChIKey: LDLDQLAJXGYORN-UHFFFAOYSA-N

Hills Formula: Cl1F1-

2D Image:

Aliases: [ClF]-; Fluorochlorate; Flourochlorate ion; Fluorochlorate anion; Fluorochlorate ion (1-); Chlorine fluoride anion; Chlorine fluoride ion (1-); Fluorine chloride anion; Fluorine chloride ion (1-); Fluorochlorine anion; Fluorochlorine ion (1-); Monofluorochlorine anion; Monofluorochlorine ion (1-); Monofluoromonochlorine anion; Monofluoromonochlorine ion (1-); Chlorofluorine anion; Chlorofluorine ion (1-); Monochlorofluorine anion; Monochlorofluorine ion (1-); Monochloromonofluorine anion; Monochloromonofluorine ion (1-); Chlorine monofluoride anion; Chlorine monofluoride ion (1-); Fluoride monochloride anion; Fluoride monochloride ion (1-); Chlorofluoride anion; Chlorofluoride ion (1-); Fluorochloride anion; Fluorochloride ion (1-); Chloromonofluoride anion; Chloromonofluoride ion (1-); Fluoromonochloride anion; Fluoromonochloride ion (1-); Monochloromonofluoride anion; Monochloromonofluoride ion (1-); Monofluoromonochloride anion; Monofluoromonochloride ion (1-)

Relative Molecular Mass: 54.45165 ± 0.00090

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-256.03	-255.43	± 0.81	kJ/mol

3D Image of [ClF]- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [ClF]- (g)

The 1 contributors listed below account for 92.8% of the provenance of Δ_fH° of [ClF]- (g).

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
92.8	882.1	[ClF]- (g) → Cl (g) + F- (g)	Δ_rH°(0 K) = 29.80 ± 0.2 kcal/mol	Vassilakis 2014, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [ClF]- (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
1.9	Fluoride	F- (g)	-250.911	-249.127	± 0.017	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*0
1.9	Fluorine atom	F (g)	77.253	79.359	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*0
1.9	Fluorine atom	F (g, 2P3/2)	77.253	79.038	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*1
1.9	Fluorine atom	F (g, 2P1/2)	82.088	83.873	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*2
1.9	Fluorine atom cation	F+ (g)	1758.301	1760.600	± 0.017	kJ/mol	18.99785462 ± 0.00000050	14701-13-4*0
1.7	Hydrogen fluoride	HF (g)	-272.679	-272.726	± 0.018	kJ/mol	20.006343 ± 0.000070	7664-39-3*0
1.5	Fluorine atom dication	[F]+2 (g)	5132.472	5134.256	± 0.021	kJ/mol	18.99730604 ± 0.00000050	14701-07-6*0
1.4	Fluoroniumyl ion	[HF]+ (g)	1275.556	1275.788	± 0.022	kJ/mol	20.005795 ± 0.000070	12381-92-9*0
1.1	Chlorine fluoride	ClF (g)	-55.622	-55.717	± 0.030	kJ/mol	54.45110 ± 0.00090	7790-89-8*0

Most Influential reactions involving [ClF]- (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
0.928	882.1	[ClF]- (g) → Cl (g) + F- (g)	Δ_rH°(0 K) = 29.80 ± 0.2 kcal/mol	Vassilakis 2014, est unc
0.018	871.4	[ClF]- (g) → ClF (g)	Δ_rH°(0 K) = 2.032 ± 0.061 eV	Ruscic G4
0.014	873.4	[ClF]- (g) → Cl (g) + F (g)	Δ_rH°(0 K) = 107.32 ± 1.60 kcal/mol	Ruscic G4
0.012	873.3	[ClF]- (g) → Cl (g) + F (g)	Δ_rH°(0 K) = 107.66 ± 1.72 kcal/mol	Ruscic G3X
0.009	871.3	[ClF]- (g) → ClF (g)	Δ_rH°(0 K) = 2.070 ± 0.085 eV	Ruscic G3X, Law 2002
0.004	873.7	[ClF]- (g) → Cl (g) + F (g)	Δ_rH°(0 K) = 110.98 ± 1.50 (×1.834) kcal/mol	Ruscic W1RO
0.004	871.7	[ClF]- (g) → ClF (g)	Δ_rH°(0 K) = 2.204 ± 0.050 (×2.538) eV	Ruscic W1RO
0.002	871.8	[ClF]- (g) → ClF (g)	Δ_rH°(0 K) = 2.25 ± 0.05 (×3.513) eV	Vassilakis 2014, est unc
0.002	871.9	[ClF]- (g) → ClF (g)	Δ_rH°(0 K) = 2.25 ± 0.1 (×1.756) eV	Horny 2003
0.001	871.6	[ClF]- (g) → ClF (g)	Δ_rH°(0 K) = 2.291 ± 0.092 (×2.327) eV	Ruscic CBS-n
0.000	874.1	F- (g) + CH3Cl (g) → CH3 (g) + [ClF]- (g)	Δ_rH°(0 K) = 170 ± 40 (×1.242) kJ/mol	Angel 2001

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.