Selected ATcT [1, 2] enthalpy of formation based on version 1.148 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.140 to include species relevant to a recent study of the role of atmospheric methanediol[4].

Fluoromethylidyne

Formula: CF (g)

CAS RN: 3889-75-6

ATcT ID: 3889-75-6*0

SMILES: [C]F

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

InChIKey: ISOSXCFSIDVNNC-UHFFFAOYSA-N

Hills Formula: C1F1

2D Image:

Aliases: CF; Fluoromethylidyne; (lambda3-Floranylidyne)methyl; Carbon monofluoride; Carbon fluoride; Methylidyne fluoride

Relative Molecular Mass: 31.00910 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
243.19	246.79	± 0.11	kJ/mol

3D Image of CF (g)

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

The 20 contributors listed below account only for 53.5% of the provenance of Δ_fH° of CF (g).
A total of 209 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
4.8	2353.1	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 27954.0 ± 15 cm-1	Thorpe 2021a, Thorpe 2021
4.8	2353.2	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 27955.6 ± 15 cm-1	Thorpe 2021a
4.8	2356.1	CH (g) → [CH]+ (g)	Δ_rH°(0 K) = 85828.7 ± 15 cm-1	Thorpe 2021a, Thorpe 2021
3.7	6341.4	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.62 ± 0.20 kcal/mol	Karton 2007b
3.7	6341.5	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.63 ± 0.20 kcal/mol	Karton 2007b
3.7	6341.6	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.62 ± 0.20 kcal/mol	Karton 2007b
3.6	6342.10	2 CF (g) + H2 (g) → 2 CH (g) + F2 (g)	Δ_rH°(0 K) = 699.43 ± 0.56 kJ/mol	Harding 2008
3.2	6342.7	2 CF (g) + H2 (g) → 2 CH (g) + F2 (g)	Δ_rH°(0 K) = 699.65 ± 0.60 kJ/mol	Tajti 2004, est unc
2.7	6335.11	CF (g) → C (g) + F (g)	Δ_rH°(0 K) = 545.41 ± 0.56 kJ/mol	Harding 2008
2.3	6342.8	2 CF (g) + H2 (g) → 2 CH (g) + F2 (g)	Δ_rH°(0 K) = 699.79 ± 0.70 kJ/mol	Harding 2008
2.1	6342.9	2 CF (g) + H2 (g) → 2 CH (g) + F2 (g)	Δ_rH°(0 K) = 699.72 ± 0.74 kJ/mol	Harding 2008
1.7	6335.9	CF (g) → C (g) + F (g)	Δ_rH°(0 K) = 545.72 ± 0.70 kJ/mol	Harding 2008
1.6	6341.3	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.58 ± 0.30 kcal/mol	Karton 2007b
1.6	6342.11	2 CF (g) + H2 (g) → 2 CH (g) + F2 (g)	Δ_rH°(0 K) = 699.99 ± 0.84 kJ/mol	Harding 2008
1.6	6342.13	2 CF (g) + H2 (g) → 2 CH (g) + F2 (g)	Δ_rH°(0 K) = 699.63 ± 0.84 kJ/mol	Harding 2008
1.5	6335.10	CF (g) → C (g) + F (g)	Δ_rH°(0 K) = 545.47 ± 0.74 kJ/mol	Harding 2008
1.5	6335.8	CF (g) → C (g) + F (g)	Δ_rH°(0 K) = 545.50 ± 0.75 kJ/mol	Tajti 2004, est unc
1.3	2354.12	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 80.01 ± 0.08 kcal/mol	Feller 2014, note unc
1.3	6340.1	CF (g) → C (g) + 1/2 F2 (g)	Δ_rH°(0 K) = 468.30 ± 0.8 kJ/mol	Csontos 2010
1.3	2354.2	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 334.55 ± 0.34 kJ/mol	Csaszar 2002

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CF (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
67.1	Methylidyne	CH (g)	592.994	596.328	± 0.081	kJ/mol	13.01864 ± 0.00080	3315-37-5*0
67.1	Methylidyne	CH (g, doublet)	592.994	596.328	± 0.081	kJ/mol	13.01864 ± 0.00080	3315-37-5*1
36.8	Carbon cation	C+ (g)	1797.856	1803.455	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
36.8	Carbon	C (g, quintuplet)	1114.967	1120.113	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
36.8	Carbon	C (g, singlet)	833.335	838.481	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
36.8	Carbon	C (g, triplet)	711.404	716.889	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
36.8	Carbon	C (g)	711.404	716.889	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
36.8	Carbon dication	[C]+2 (g)	4150.473	4155.620	± 0.041	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
36.7	Carbon anion	C- (g)	589.627	594.774	± 0.041	kJ/mol	12.01125 ± 0.00080	14337-00-9*0
36.4	Methyliumylidene	[CH]+ (g)	1619.760	1623.104	± 0.041	kJ/mol	13.01809 ± 0.00080	24361-82-8*0

Most Influential reactions involving CF (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
0.693	6346.1	[CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 0.055 ± 0.003 eV	Asher 1997
0.373	6385.1	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.721 ± 0.005 eV	Asher 1997
0.196	8242.5	SiF (g, doublet) + CH (g) → SiH (g) + CF (g)	Δ_rH°(0 K) = 19.61 ± 0.25 kcal/mol	Karton 2007b
0.192	6336.1	CF (g) → [CF]+ (g)	Δ_rH°(0 K) = 9.11 ± 0.01 eV	Dyke 1984a
0.191	6343.14	CF2 (g) → CF (g) + F (g)	Δ_rH°(0 K) = 514.41 ± 0.8 kJ/mol	Csontos 2010
0.190	6385.2	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.717 ± 0.007 eV	Harvey 2012
0.151	6337.9	[CF]- (g) → CF (g)	Δ_rH°(0 K) = 0.432 ± 0.050 eV	Ruscic W1RO
0.151	6337.10	[CF]- (g) → CF (g)	Δ_rH°(0 K) = 0.45 ± 0.05 eV	Xie 1994
0.149	6341.6	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.62 ± 0.20 kcal/mol	Karton 2007b
0.149	6341.5	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.63 ± 0.20 kcal/mol	Karton 2007b
0.149	6341.4	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.62 ± 0.20 kcal/mol	Karton 2007b
0.127	6355.2	CHF (g) → CF (g) + H (g)	Δ_rH°(0 K) = 310.60 ± 1.2 kJ/mol	Csontos 2010
0.101	6337.5	[CF]- (g) → CF (g)	Δ_rH°(0 K) = 0.431 ± 0.061 eV	Ruscic G4
0.095	6333.5	[CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.312 ± 0.025 eV	Ruscic W1RO
0.082	6342.10	2 CF (g) + H2 (g) → 2 CH (g) + F2 (g)	Δ_rH°(0 K) = 699.43 ± 0.56 kJ/mol	Harding 2008
0.077	6337.11	[CF]- (g) → CF (g)	Δ_rH°(0 K) = 0.43 ± 0.07 eV	Ricca 1999, est unc
0.072	6342.7	2 CF (g) + H2 (g) → 2 CH (g) + F2 (g)	Δ_rH°(0 K) = 699.65 ± 0.60 kJ/mol	Tajti 2004, est unc
0.066	6341.3	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.58 ± 0.30 kcal/mol	Karton 2007b
0.062	6346.2	[CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 0.06 ± 0.01 eV	Walter 1969
0.058	6480.5	CCF (g) → CF (g) + C (g)	Δ_rH°(0 K) = 121.66 ± 1.50 kcal/mol	Ruscic W1RO

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. 1.148 of the Thermochemical Network (2023); available at ATcT.anl.gov
4		T. L. Nguyen, J. Peeters, J.-F. Müller, A. Perera, D. H. Bross, B. Ruscic, and J. F. Stanton, Methanediol from Cloud-Processed Formaldehyde is Only a Minor Source of Atmospheric Formic Acid Natl. Acad. Sci. 120, e2304650120/1-8 (2023) [DOI: 10.1073/pnas.2304650120]
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.