Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Chlorine fluoride cation

Formula: [ClF]+ (g)

CAS RN: 12432-44-9

ATcT ID: 12432-44-9*0

SMILES: [Cl+]F

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

InChIKey: BFNXPMYZRJXOIV-UHFFFAOYSA-N

Hills Formula: Cl1F1+

2D Image:

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

Relative Molecular Mass: 54.45055 ± 0.00090

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1165.52	1165.70	± 0.49	kJ/mol

3D Image of [ClF]+ (g)

spin ON spin OFF

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

The 5 contributors listed below account for 91.0% 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
33.3	881.1	[ClF]+ (g) → Cl+ (g) + F (g)	Δ_rH°(0 K) = 67.42 ± 0.2 kcal/mol	Vassilakis 2014, est unc
24.9	870.3	ClF (g) → [ClF]+ (g)	Δ_rH°(0 K) = 12.65 ± 0.01 eV	Dibeler 1970a
24.9	870.1	ClF (g) → [ClF]+ (g)	Δ_rH°(0 K) = 12.66 ± 0.01 eV	Anderson 1971, est unc
6.2	870.2	ClF (g) → [ClF]+ (g)	Δ_rH°(0 K) = 12.66 ± 0.02 eV	DeKock 1972, note unc
1.5	870.10	ClF (g) → [ClF]+ (g)	Δ_rH°(0 K) = 12.666 ± 0.040 eV	Ruscic W1RO

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
8.9	Chlorine difluoride cation	[FClF]+ (g)	998.9	996.7	± 1.7	kJ/mol	73.44896 ± 0.00090	32629-46-2*0
7.4	Chlorine difluoride	FClF (g)	-47.0	-48.2	± 1.3	kJ/mol	73.44951 ± 0.00090	24801-48-7*0
7.0	Chlorine trifluoride	FCl(F)F (g)	-158.62	-162.72	± 0.86	kJ/mol	92.44791 ± 0.00090	7790-91-2*0
5.1	Chlorine pentafluoride	FCl(F)(F)(F)F (g)	-226.0	-234.1	± 1.3	kJ/mol	130.44472 ± 0.00090	13637-63-3*0
4.5	Chlorine fluoride	ClF (g)	-55.622	-55.717	± 0.030	kJ/mol	54.45110 ± 0.00090	7790-89-8*0
3.6	Chlorine difluoride cation	[ClFF]+ (g)	1346.3	1344.9	± 2.1	kJ/mol	73.44896 ± 0.00090	86825-59-4*0
3.4	Fluorine atom	F (g)	77.254	79.360	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*0
3.4	Fluorine atom	F (g, 2P3/2)	77.254	79.039	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*1
3.4	Fluorine atom	F (g, 2P1/2)	82.088	83.873	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*2
3.4	Fluoride	F- (g)	-250.911	-249.126	± 0.017	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*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
0.333	881.1	[ClF]+ (g) → Cl+ (g) + F (g)	Δ_rH°(0 K) = 67.42 ± 0.2 kcal/mol	Vassilakis 2014, est unc
0.250	870.1	ClF (g) → [ClF]+ (g)	Δ_rH°(0 K) = 12.66 ± 0.01 eV	Anderson 1971, est unc
0.250	870.3	ClF (g) → [ClF]+ (g)	Δ_rH°(0 K) = 12.65 ± 0.01 eV	Dibeler 1970a
0.070	903.4	[FClF]+ (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 58.78 ± 1.50 kcal/mol	Ruscic W1RO
0.062	870.2	ClF (g) → [ClF]+ (g)	Δ_rH°(0 K) = 12.66 ± 0.02 eV	DeKock 1972, note unc
0.061	903.2	[FClF]+ (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 57.67 ± 1.60 kcal/mol	Ruscic G4
0.053	921.4	FCl(F)F (g) → [ClF]+ (g) + F2 (g)	Δ_rH°(0 K) = 13.766 ± 0.040 (×1.067) eV	Ruscic W1RO
0.053	903.1	[FClF]+ (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 56.92 ± 1.72 kcal/mol	Ruscic G3X
0.052	902.4	FClF (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 13.307 ± 0.040 (×1.542) eV	Ruscic W1RO
0.037	902.2	FClF (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 13.386 ± 0.073 eV	Ruscic G4
0.033	903.3	[FClF]+ (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 56.20 ± 2.16 kcal/mol	Ruscic CBS-n
0.025	903.5	[FClF]+ (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 58.99 ± 2.5 kcal/mol	Chen 2009c, Chen 2013, est unc
0.022	902.1	FClF (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 13.354 ± 0.093 eV	Ruscic G3X, Law 2002
0.020	902.3	FClF (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 13.379 ± 0.099 eV	Ruscic CBS-n
0.018	921.2	FCl(F)F (g) → [ClF]+ (g) + F2 (g)	Δ_rH°(0 K) = 13.718 ± 0.073 eV	Ruscic G4
0.015	902.5	FClF (g) → [ClF]+ (g) + F (g)	Δ_rH°(0 K) = 13.258 ± 0.1 (×1.114) eV	Chen 2013, est unc
0.015	870.10	ClF (g) → [ClF]+ (g)	Δ_rH°(0 K) = 12.666 ± 0.040 eV	Ruscic W1RO
0.011	921.1	FCl(F)F (g) → [ClF]+ (g) + F2 (g)	Δ_rH°(0 K) = 13.730 ± 0.093 eV	Ruscic G3X
0.010	870.11	ClF (g) → [ClF]+ (g)	Δ_rH°(0 K) = 12.61 ± 0.05 eV	Vassilakis 2014, est unc
0.009	921.5	FCl(F)F (g) → [ClF]+ (g) + F2 (g)	Δ_rH°(0 K) = 13.74 ± 0.1 eV	Chen 2013, est unc

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.