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].

Fluorosilylidyne

Formula: SiF (g, doublet)

CAS RN: 11128-24-8

ATcT ID: 11128-24-8*1

SMILES: F[Si]

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

InChIKey: ZHPNWZCWUUJAJC-UHFFFAOYSA-N

Hills Formula: F1Si1

2D Image:

Aliases: SiF; Fluorosilylidyne

Relative Molecular Mass: 47.08390 ± 0.00030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-60.32	-58.48	± 0.62	kJ/mol

3D Image of SiF (g, doublet)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of SiF (g, doublet)

The 20 contributors listed below account only for 82.5% of the provenance of Δ_fH° of SiF (g, doublet).
A total of 31 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
18.6	8720.1	Si (cr,l) + 2 F2 (g) → SiF4 (g)	Δ_rH°(298.15 K) = -385.98 ± 0.19 kcal/mol	Wise 1963, Wise 1963, Wise 1962
6.8	546.1	SiF4 (g) + 2 H2O (cr,l) → Si (cr,l) + O2 (g) + 4 HF (aq, 5 H2O)	Δ_rH°(298.15 K) = 899.77 ± 1.20 kJ/mol	Paulechka 2020, Vorobev 1960, Hummel 1959, Johnson 1987, Good 1964, Good 1964, Johnson 1973
6.7	8762.7	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.42 ± 0.25 kcal/mol	Karton 2007b
5.1	8720.3	Si (cr,l) + 2 F2 (g) → SiF4 (g)	Δ_rH°(298.15 K) = -1615.78 ± 0.46 (×3.292) kJ/mol	Johnson 1986, Johnson 1986
4.7	8762.6	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.58 ± 0.30 kcal/mol	Karton 2007b
4.7	8762.5	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.49 ± 0.30 kcal/mol	Karton 2007b
4.4	8663.2	Si (cr,l) → Si (g)	Δ_rG°(1525 K) = 231.1 ± 2.0 kJ/mol	Batdorf 1959, 3rd Law
3.9	8813.1	SiH3SiH3 (g) → 2 Si (cr,l) + 3 H2 (g)	Δ_rH°(298.15 K) = -19.1 ± 0.6 (×1.61) kcal/mol	Gunn 1961, est unc
3.6	8777.1	SiH4 (g) → Si (cr,l) + 2 H2 (g)	Δ_rH°(298.15 K) = -8.3 ± 0.5 kcal/mol	Gunn 1961, Gurvich TPIS, est unc
3.6	8681.1	Si (cr,l) + O2 (g) → SiO2 (cr,l)	Δ_rH°(298.15 K) = -217.58 ± 0.35 (×1.164) kcal/mol	Good 1964, Good 1964, Good 1962, King 1951
3.4	8754.9	SiF (g, doublet) → Si (g) + F (g)	Δ_rH°(0 K) = 140.62 ± 0.25 kcal/mol	Karton 2007b
2.3	8754.8	SiF (g, doublet) → Si (g) + F (g)	Δ_rH°(0 K) = 140.51 ± 0.30 kcal/mol	Karton 2007b
2.3	8754.7	SiF (g, doublet) → Si (g) + F (g)	Δ_rH°(0 K) = 140.46 ± 0.30 kcal/mol	Karton 2007b
2.2	8698.6	SiO2 (cr,l) + Si (cr,l) → 2 SiO (g)	Δ_rG°(1618 K) = 37.94 ± 0.29 kcal/mol	Ramstad 1961, 3rd Law, Gurvich TPIS
1.8	8690.10	SiO (g) → Si (g) + O (g)	Δ_rH°(0 K) = 190.23 ± 0.30 kcal/mol	Karton 2011
1.8	8690.5	SiO (g) → Si (g) + O (g)	Δ_rH°(0 K) = 189.99 ± 0.30 kcal/mol	Feller 2008
1.7	8663.3	Si (cr,l) → Si (g)	Δ_rH°(1932 K) = 393.1 ± 2.5 (×1.297) kJ/mol	Drowart 1960, 2nd Law, Gurvich TPIS
1.6	8763.5	SiH4 (g) + 4 SiF (g, doublet) → SiF4 (g) + 4 SiH (g)	Δ_rH°(0 K) = 17.46 ± 1.00 kcal/mol	Karton 2007b
1.3	8764.5	SiF (g, doublet) + CH (g) → SiH (g) + CF (g)	Δ_rH°(0 K) = 19.61 ± 0.25 kcal/mol	Karton 2007b
1.2	8754.10	SiF (g, doublet) → Si (g) + F (g)	Δ_rH°(0 K) = 140.1 ± 0.4 (×1.044) kcal/mol	Feller 1999a, Feller 1999a

Top 10 species with enthalpies of formation correlated to the Δ_fH° of SiF (g, doublet)

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
100.0	Fluorosilylidyne	SiF (g)	-60.32	-58.48	± 0.62	kJ/mol	47.08390 ± 0.00030	11128-24-8*0
100.0	Fluorosilylidyne	SiF (g, quartet)	297.19	298.41	± 0.62	kJ/mol	47.08390 ± 0.00030	11128-24-8*2
76.6	Silicon	Si (g)	450.34	454.68	± 0.56	kJ/mol	28.08550 ± 0.00030	7440-21-3*0
76.6	Silicon anion	Si- (g)	316.28	319.26	± 0.56	kJ/mol	28.08605 ± 0.00030	14337-02-1*0
76.6	Silicon cation	Si+ (g)	1236.86	1240.99	± 0.56	kJ/mol	28.08495 ± 0.00030	14067-07-3*0
76.6	Silicon atom trication	[Si]+3 (g)	6045.58	6048.56	± 0.56	kJ/mol	28.08385 ± 0.00030	14175-56-5*0
76.6	Silicon atom dication	[Si]+2 (g)	2814.00	2816.98	± 0.56	kJ/mol	28.08440 ± 0.00030	14175-55-4*0
76.6	Silicon atom tetracation	[Si]+4 (g)	10401.10	10404.08	± 0.56	kJ/mol	28.08331 ± 0.00030	22537-24-2*0
74.7	Silylidyne	SiH (g)	371.23	373.03	± 0.67	kJ/mol	29.09344 ± 0.00031	13774-94-2*0
66.7	Tetrafluorosilane	SiF4 (g)	-1608.76	-1614.27	± 0.52	kJ/mol	104.07911 ± 0.00030	7783-61-1*0

Most Influential reactions involving SiF (g, doublet)

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
1.000	8759.1	SiF (g) → SiF (g, doublet)	Δ_rH°(0 K) = 0 ± 0 cm-1	Huber 1979
1.000	8760.1	SiF (g, doublet) → SiF (g, quartet)	Δ_rH°(0 K) = 29884.9 ± 0.1 cm-1	Verma 1962, Martin 1973
0.792	8755.1	SiF (g, doublet) → [SiF]+ (g)	Δ_rH°(0 K) = 7.379 ± 0.009 eV	Jacovella 2023
0.727	8756.1	[SiF]- (g) → SiF (g, doublet)	Δ_rH°(0 K) = 0.81 ± 0.02 eV	Kawamata 1996
0.328	8761.5	SiF2 (g, singlet) → SiF (g, doublet) + F (g)	Δ_rH°(0 K) = 154.6 ± 0.5 kcal/mol	Feller 1999a, Feller 1999a
0.201	8762.7	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.42 ± 0.25 kcal/mol	Karton 2007b
0.194	8764.5	SiF (g, doublet) + CH (g) → SiH (g) + CF (g)	Δ_rH°(0 K) = 19.61 ± 0.25 kcal/mol	Karton 2007b
0.178	8763.5	SiH4 (g) + 4 SiF (g, doublet) → SiF4 (g) + 4 SiH (g)	Δ_rH°(0 K) = 17.46 ± 1.00 kcal/mol	Karton 2007b
0.149	8754.9	SiF (g, doublet) → Si (g) + F (g)	Δ_rH°(0 K) = 140.62 ± 0.25 kcal/mol	Karton 2007b
0.140	8762.6	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.58 ± 0.30 kcal/mol	Karton 2007b
0.140	8762.5	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.49 ± 0.30 kcal/mol	Karton 2007b
0.116	8756.6	[SiF]- (g) → SiF (g, doublet)	Δ_rH°(0 K) = 0.829 ± 0.050 eV	Ruscic W1RO
0.103	8754.7	SiF (g, doublet) → Si (g) + F (g)	Δ_rH°(0 K) = 140.46 ± 0.30 kcal/mol	Karton 2007b
0.103	8754.8	SiF (g, doublet) → Si (g) + F (g)	Δ_rH°(0 K) = 140.51 ± 0.30 kcal/mol	Karton 2007b
0.078	8756.4	[SiF]- (g) → SiF (g, doublet)	Δ_rH°(0 K) = 0.844 ± 0.061 eV	Ruscic G4
0.069	8763.6	SiH4 (g) + 4 SiF (g, doublet) → SiF4 (g) + 4 SiH (g)	Δ_rH°(0 K) = 17.7 ± 1.6 kcal/mol	Feller 1999a, Feller 1999a
0.053	8754.10	SiF (g, doublet) → Si (g) + F (g)	Δ_rH°(0 K) = 140.1 ± 0.4 (×1.044) kcal/mol	Feller 1999a, Feller 1999a
0.040	8756.3	[SiF]- (g) → SiF (g, doublet)	Δ_rH°(0 K) = 0.858 ± 0.085 eV	Ruscic G3X
0.040	8755.7	SiF (g, doublet) → [SiF]+ (g)	Δ_rH°(0 K) = 7.363 ± 0.040 eV	Ruscic W1RO
0.036	8761.4	SiF2 (g, singlet) → SiF (g, doublet) + F (g)	Δ_rH°(0 K) = 154.90 ± 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. 1.202 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.