Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Disiloxane

Formula: SiH3OSiH3 (g)

CAS RN: 13597-73-4

ATcT ID: 13597-73-4*0

SMILES: [SiH3]O[SiH3]

InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3

InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N

Hills Formula: H6O1Si2

2D Image:

Aliases: SiH3OSiH3; Disiloxane; Disilyl ether; Disilyl oxide; Oxybissilane; Silicyl oxide; Silyl ether; (SiH3)2O; O(SiH3)2

Relative Molecular Mass: 78.21804 ± 0.00079

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-330.2	-347.3	± 2.3	kJ/mol

3D Image of SiH3OSiH3 (g)

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Top contributors to the provenance of Δ_fH° of SiH3OSiH3 (g)

The 20 contributors listed below account only for 75.4% of the provenance of Δ_fH° of SiH3OSiH3 (g).
A total of 51 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
9.6	8147.4	SiH3OSiH3 (g) + 2 H2 (g) → 2 SiH4 (g) + H2O (g)	Δ_rH°(0 K) = 41.19 ± 1.2 kcal/mol	Ruscic W1RO
8.2	8147.2	SiH3OSiH3 (g) + 2 H2 (g) → 2 SiH4 (g) + H2O (g)	Δ_rH°(0 K) = 42.52 ± 1.3 kcal/mol	Ruscic G4
7.1	8147.1	SiH3OSiH3 (g) + 2 H2 (g) → 2 SiH4 (g) + H2O (g)	Δ_rH°(0 K) = 43.07 ± 1.4 kcal/mol	Ruscic G3X
6.9	8145.4	SiH3OSiH3 (g) → 2 Si (g) + 6 H (g) + O (g)	Δ_rH°(0 K) = 663.46 ± 1.50 kcal/mol	Ruscic W1RO
5.4	8147.3	SiH3OSiH3 (g) + 2 H2 (g) → 2 SiH4 (g) + H2O (g)	Δ_rH°(0 K) = 43.67 ± 1.6 kcal/mol	Ruscic CBS-n
5.3	8145.2	SiH3OSiH3 (g) → 2 Si (g) + 6 H (g) + O (g)	Δ_rH°(0 K) = 661.31 ± 1.60 (×1.067) kcal/mol	Ruscic G4
5.2	8145.1	SiH3OSiH3 (g) → 2 Si (g) + 6 H (g) + O (g)	Δ_rH°(0 K) = 662.54 ± 1.72 kcal/mol	Ruscic G3X
3.3	8145.3	SiH3OSiH3 (g) → 2 Si (g) + 6 H (g) + O (g)	Δ_rH°(0 K) = 664.86 ± 2.16 kcal/mol	Ruscic CBS-n
2.9	8010.1	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
2.7	8052.1	SiH3SiH3 (g) → 2 Si (cr,l) + 3 H2 (g)	Δ_rH°(298.15 K) = -19.1 ± 0.6 (×1.576) kcal/mol	Gunn 1961, est unc
2.6	8016.1	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
2.4	8146.4	SiH3OSiH3 (g) + H2O (g) → 2 SiH3OH (g)	Δ_rH°(0 K) = 5.99 ± 0.9 kcal/mol	Ruscic W1RO
2.2	7953.2	Si (cr,l) → Si (g)	Δ_rG°(1525 K) = 231.1 ± 2.0 kJ/mol	Batdorf 1959, 3rd Law
1.9	8146.2	SiH3OSiH3 (g) + H2O (g) → 2 SiH3OH (g)	Δ_rH°(0 K) = 6.52 ± 1.0 kcal/mol	Ruscic G4
1.6	8007.8	SiF4 (g) → Si (g) + 4 F (g)	Δ_rH°(0 K) = 565.92 ± 0.30 kcal/mol	Karton 2011
1.6	8146.1	SiH3OSiH3 (g) + H2O (g) → 2 SiH3OH (g)	Δ_rH°(0 K) = 6.59 ± 1.1 kcal/mol	Ruscic G3X
1.5	7980.5	SiO (g) → Si (g) + O (g)	Δ_rH°(0 K) = 189.99 ± 0.30 kcal/mol	Feller 2008
1.5	7980.10	SiO (g) → Si (g) + O (g)	Δ_rH°(0 K) = 190.23 ± 0.30 kcal/mol	Karton 2011
1.4	7988.6	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
1.2	542.1	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

Top 10 species with enthalpies of formation correlated to the Δ_fH° of SiH3OSiH3 (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
68.2	Silanol	SiH3OH (g)	-271.0	-282.7	± 1.3	kJ/mol	48.11666 ± 0.00051	14475-38-8*0
52.7	Silane	SiH4 (g)	42.68	33.06	± 0.65	kJ/mol	32.11726 ± 0.00041	7803-62-5*0
51.4	Silicon atom trication	[Si]+3 (g)	6045.62	6048.60	± 0.59	kJ/mol	28.08385 ± 0.00030	14175-56-5*0
51.4	Silicon atom dication	[Si]+2 (g)	2814.03	2817.02	± 0.59	kJ/mol	28.08440 ± 0.00030	14175-55-4*0
51.4	Silicon cation	Si+ (g)	1236.90	1241.03	± 0.59	kJ/mol	28.08495 ± 0.00030	14067-07-3*0
51.4	Silicon anion	Si- (g)	316.31	319.30	± 0.59	kJ/mol	28.08605 ± 0.00030	14337-02-1*0
51.4	Silicon	Si (g)	450.38	454.72	± 0.59	kJ/mol	28.08550 ± 0.00030	7440-21-3*0
51.4	Silicon atom tetracation	[Si]+4 (g)	10401.14	10404.12	± 0.59	kJ/mol	28.08331 ± 0.00030	22537-24-2*0
50.7	Disilane	SiH3SiH3 (g)	92.1	76.0	± 1.3	kJ/mol	62.21864 ± 0.00073	1590-87-0*0
45.7	Silanone	SiH2O (g)	-93.7	-99.1	± 1.0	kJ/mol	46.10078 ± 0.00045	22755-01-7*0

Most Influential reactions involving SiH3OSiH3 (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
0.246	8146.4	SiH3OSiH3 (g) + H2O (g) → 2 SiH3OH (g)	Δ_rH°(0 K) = 5.99 ± 0.9 kcal/mol	Ruscic W1RO
0.200	8146.2	SiH3OSiH3 (g) + H2O (g) → 2 SiH3OH (g)	Δ_rH°(0 K) = 6.52 ± 1.0 kcal/mol	Ruscic G4
0.165	8146.1	SiH3OSiH3 (g) + H2O (g) → 2 SiH3OH (g)	Δ_rH°(0 K) = 6.59 ± 1.1 kcal/mol	Ruscic G3X
0.145	8147.4	SiH3OSiH3 (g) + 2 H2 (g) → 2 SiH4 (g) + H2O (g)	Δ_rH°(0 K) = 41.19 ± 1.2 kcal/mol	Ruscic W1RO
0.123	8147.2	SiH3OSiH3 (g) + 2 H2 (g) → 2 SiH4 (g) + H2O (g)	Δ_rH°(0 K) = 42.52 ± 1.3 kcal/mol	Ruscic G4
0.118	8146.3	SiH3OSiH3 (g) + H2O (g) → 2 SiH3OH (g)	Δ_rH°(0 K) = 6.74 ± 1.3 kcal/mol	Ruscic CBS-n
0.106	8147.1	SiH3OSiH3 (g) + 2 H2 (g) → 2 SiH4 (g) + H2O (g)	Δ_rH°(0 K) = 43.07 ± 1.4 kcal/mol	Ruscic G3X
0.094	8145.4	SiH3OSiH3 (g) → 2 Si (g) + 6 H (g) + O (g)	Δ_rH°(0 K) = 663.46 ± 1.50 kcal/mol	Ruscic W1RO
0.081	8147.3	SiH3OSiH3 (g) + 2 H2 (g) → 2 SiH4 (g) + H2O (g)	Δ_rH°(0 K) = 43.67 ± 1.6 kcal/mol	Ruscic CBS-n
0.072	8145.2	SiH3OSiH3 (g) → 2 Si (g) + 6 H (g) + O (g)	Δ_rH°(0 K) = 661.31 ± 1.60 (×1.067) kcal/mol	Ruscic G4
0.071	8145.1	SiH3OSiH3 (g) → 2 Si (g) + 6 H (g) + O (g)	Δ_rH°(0 K) = 662.54 ± 1.72 kcal/mol	Ruscic G3X
0.045	8145.3	SiH3OSiH3 (g) → 2 Si (g) + 6 H (g) + O (g)	Δ_rH°(0 K) = 664.86 ± 2.16 kcal/mol	Ruscic CBS-n

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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]).
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.