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].

Tetrafluorosilane

Formula: SiF4 (g)

CAS RN: 7783-61-1

ATcT ID: 7783-61-1*0

SMILES: [Si](F)(F)(F)F

InChI: InChI=1S/F4Si/c1-5(2,3)4

InChIKey: ABTOQLMXBSRXSM-UHFFFAOYSA-N

Hills Formula: F4Si1

2D Image:

Aliases: SiF4; Tetrafluorosilane; Silicon (IV) fluoride; Perfluorosilane; Silicon tetrafluoride; Silicon fluoride

Relative Molecular Mass: 104.07911 ± 0.00030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-1608.75	-1614.26	± 0.52	kJ/mol

3D Image of SiF4 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of SiF4 (g)

The 16 contributors listed below account for 90.4% of the provenance of Δ_fH° of SiF4 (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
42.0	8342.1	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
13.8	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
11.1	8342.3	Si (cr,l) + 2 F2 (g) → SiF4 (g)	Δ_rH°(298.15 K) = -1615.78 ± 0.46 (×3.364) kJ/mol	Johnson 1986, Johnson 1986
6.9	8303.1	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
3.1	8285.2	Si (cr,l) → Si (g)	Δ_rG°(1525 K) = 231.1 ± 2.0 kJ/mol	Batdorf 1959, 3rd Law
2.6	8435.1	SiH3SiH3 (g) → 2 Si (cr,l) + 3 H2 (g)	Δ_rH°(298.15 K) = -19.1 ± 0.6 (×1.646) kcal/mol	Gunn 1961, est unc
2.5	8399.1	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
1.5	8339.8	SiF4 (g) → Si (g) + 4 F (g)	Δ_rH°(0 K) = 565.92 ± 0.30 kcal/mol	Karton 2011
1.2	8285.3	Si (cr,l) → Si (g)	Δ_rH°(1932 K) = 393.1 ± 2.5 (×1.269) kJ/mol	Drowart 1960, 2nd Law, Gurvich TPIS
0.9	8384.7	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.42 ± 0.25 kcal/mol	Karton 2007b
0.8	8339.7	SiF4 (g) → Si (g) + 4 F (g)	Δ_rH°(0 K) = 566.39 ± 0.40 (×1.022) kcal/mol	Karton 2011
0.7	8339.10	SiF4 (g) → Si (g) + 4 F (g)	Δ_rH°(0 K) = 565.89 ± 0.44 kcal/mol	Martin 1999d, note unc
0.7	544.2	H2O (cr,l) + F2 (g) → 2 HF (aq, 5 H2O) + 1/2 O2 (g)	Δ_rH°(298.15 K) = -356.66 ± 0.40 kJ/mol	Paulechka 2020, Johnson 1987, Vorobev 1960, Hummel 1959, Johnson 1973
0.6	8285.6	Si (cr,l) → Si (g)	Δ_rG°(1850 K) = 44.05 ± 0.50 (×2.044) kcal/mol	Grieveson 1960, 3rd Law, est unc
0.6	8384.6	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.58 ± 0.30 kcal/mol	Karton 2007b
0.6	8384.5	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.49 ± 0.30 kcal/mol	Karton 2007b

Top 10 species with enthalpies of formation correlated to the Δ_fH° of SiF4 (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
71.4	Dioxosilane	SiO2 (cr, quartz)	-906.76	-911.74	± 0.63	kJ/mol	60.08430 ± 0.00067	7631-86-9*505
71.4	Dioxosilane	SiO2 (cr,l)	-906.76	-911.74	± 0.63	kJ/mol	60.08430 ± 0.00067	7631-86-9*500
70.1	Dioxosilane	SiO2 (vitr)	-826.31	-902.24	± 0.65	kJ/mol	60.08430 ± 0.00067	7631-86-9*520
66.7	Fluorosilylidyne	SiF (g, quartet)	297.24	298.46	± 0.62	kJ/mol	47.08390 ± 0.00030	11128-24-8*2
66.7	Fluorosilylidyne	SiF (g)	-60.26	-58.43	± 0.62	kJ/mol	47.08390 ± 0.00030	11128-24-8*0
66.7	Fluorosilylidyne	SiF (g, doublet)	-60.26	-58.43	± 0.62	kJ/mol	47.08390 ± 0.00030	11128-24-8*1
66.2	Dioxosilane	SiO2 (cr, cristobalite)	-904.06	-908.92	± 0.68	kJ/mol	60.08430 ± 0.00067	7631-86-9*510
63.9	Silicon	Si (g)	450.32	454.66	± 0.56	kJ/mol	28.08550 ± 0.00030	7440-21-3*0
63.9	Silicon anion	Si- (g)	316.26	319.24	± 0.56	kJ/mol	28.08605 ± 0.00030	14337-02-1*0
63.9	Silicon cation	Si+ (g)	1236.84	1240.97	± 0.56	kJ/mol	28.08495 ± 0.00030	14067-07-3*0

Most Influential reactions involving SiF4 (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
0.818	8330.1	SiC (cr, beta-cubic) + 4 F2 (g) → SiF4 (g) + CF4 (g)	Δ_rH°(298.15 K) = -591.51 ± 0.34 kcal/mol	Greenberg 1970
0.711	545.1	SiF4 (g) + 2 H2O (cr,l) → SiO2 (cr, quartz) + 4 HF (aq, 5 H2O)	Δ_rH°(298.15 K) = -11.11 ± 0.37 kJ/mol	Paulechka 2020, Vorobev 1960, Hummel 1959, Johnson 1987, Good 1964, Good 1964, Kilday 1973, Kilday 1973, Johnson 1973
0.696	8329.1	SiC (cr, alpha-hex) + 4 F2 (g) → SiF4 (g) + CF4 (g)	Δ_rH°(298.15 K) = -591.77 ± 0.38 kcal/mol	Greenberg 1970
0.508	8545.7	4 SiH3F (g) → SiF4 (g) + 3 SiH4 (g)	Δ_rH°(0 K) = -22.99 ± 0.65 kcal/mol	Karton 2011
0.420	8342.1	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
0.417	8340.1	SiF4 (g) → [SiF4]+ (g)	Δ_rH°(0 K) = 15.19 ± 0.15 eV	Murphy 1977, est unc
0.367	8345.1	SiF4 (g) + O+ (g) → [SiF4]+ (g) + O (g)	Δ_rH°(0 K) = 1.67 ± 0.16 eV	Kickel 1993, note unc
0.243	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
0.241	8373.5	SiF4 (g) + SiF2 (g, singlet) → 2 SiF3 (g)	Δ_rH°(0 K) = 251.42 ± 4.6 kJ/mol	Guo 2023
0.202	8384.7	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.42 ± 0.25 kcal/mol	Karton 2007b
0.198	8354.4	SiF4 (g) → [SiF3]+ (g) + F (g)	Δ_rH°(0 K) = 16.304 ± 0.040 eV	Ruscic W1RO
0.194	8344.1	SiO2 (vitr) + 2 F2 (g) → SiF4 (g) + O2 (g)	Δ_rH°(298.15 K) = -170.04 ± 0.25 kcal/mol	Wise 1963, Wise 1963
0.178	8385.5	SiH4 (g) + 4 SiF (g, doublet) → SiF4 (g) + 4 SiH (g)	Δ_rH°(0 K) = 17.46 ± 1.00 kcal/mol	Karton 2007b
0.150	8340.2	SiF4 (g) → [SiF4]+ (g)	Δ_rH°(0 K) = 15.25 ± 0.25 eV	Guo 1992
0.150	545.2	SiF4 (g) + 2 H2O (cr,l) → SiO2 (cr, quartz) + 4 HF (aq, 5 H2O)	Δ_rH°(298.15 K) = -11.95 ± 0.25 (×3.221) kJ/mol	Paulechka 2020, Vorobev 1960, Hummel 1959, Johnson 1987, Good 1964, Good 1964, Johnson 1982, Johnson 1973
0.140	8384.5	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.49 ± 0.30 kcal/mol	Karton 2007b
0.140	8384.6	SiF4 (g) → SiF (g, doublet) + 3 F (g)	Δ_rH°(0 K) = 425.58 ± 0.30 kcal/mol	Karton 2007b
0.130	8339.8	SiF4 (g) → Si (g) + 4 F (g)	Δ_rH°(0 K) = 565.92 ± 0.30 kcal/mol	Karton 2011
0.127	8545.6	4 SiH3F (g) → SiF4 (g) + 3 SiH4 (g)	Δ_rH°(0 K) = -23.06 ± 1.30 kcal/mol	Karton 2011
0.111	8342.3	Si (cr,l) + 2 F2 (g) → SiF4 (g)	Δ_rH°(298.15 K) = -1615.78 ± 0.46 (×3.364) kJ/mol	Johnson 1986, Johnson 1986

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.