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].

Thiozone

Formula: SSS (g)

CAS RN: 12597-03-4

ATcT ID: 12597-03-4*0

SMILES: S=S=S

SMILES: [S]S[S]

InChI: InChI=1S/S3/c1-3-2

InChIKey: NVSDADJBGGUCLP-UHFFFAOYSA-N

Hills Formula: S3

2D Image:

Aliases: SSS; Thiozone; Trithiirane; Trisulfur; Sulfur trimer; Triatomic sulfur; Chain thiozone; Trisulfur chain; Chain trisulfur; Sulfur trimer chain; Chain sulfur trimer; Triatomic sulfur chain; Chain triatomic sulfur; 557774-20-6; Trithio; lambda4-Sulfanedithione

Relative Molecular Mass: 96.1980 ± 0.0180

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
144.28	142.91	± 0.71	kJ/mol

3D Image of SSS (g)

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

The 20 contributors listed below account for 90.0% of the provenance of Δ_fH° of SSS (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
15.1	9687.7	SSS (g) → 3 S (g)	Δ_rH°(0 K) = 163.96 ± 0.30 kcal/mol	Karton 2011
15.0	9692.7	SSS (g) → S2 (g) + S (g)	Δ_rH°(0 K) = 62.26 ± 0.30 kcal/mol	Karton 2011
15.0	9694.11	2 SSS (g) → 3 S2 (g)	Δ_rH°(0 K) = 22.82 ± 0.60 kcal/mol	Karton 2011
9.3	9602.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
4.9	9749.1	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -143.85 ± 0.06 kcal/mol	Good 1960, CODATA Key Vals
3.7	9694.1	2 SSS (g) → 3 S2 (g)	Δ_rG°(573 K) = 20.2 ± 5.0 kJ/mol	Detry 1967, 3rd Law, est unc
3.7	9692.6	SSS (g) → S2 (g) + S (g)	Δ_rH°(0 K) = 61.78 ± 0.60 kcal/mol	Karton 2011
3.7	9694.10	2 SSS (g) → 3 S2 (g)	Δ_rH°(0 K) = 22.28 ± 1.20 kcal/mol	Karton 2011
3.6	9749.2	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -143.92 ± 0.07 kcal/mol	Mansson 1963, CODATA Key Vals
3.4	9622.1	SO (g) → S (g) + O (g)	Δ_rH°(0 K) = 43275 ± 5 cm-1	Clerbaux 1994
2.1	9694.3	2 SSS (g) → 3 S2 (g)	Δ_rG°(573 K) = 26.1 ± 5.0 (×1.325) kJ/mol	Rau 1973a, Rau 1973, 3rd Law, est unc
1.8	9587.2	2 S (cr,l) → S2 (g)	Δ_rG°(570 K) = 9.483 ± 0.138 (×1.874) kcal/mol	Drowart 1968, Detry 1967, 3rd Law
1.4	9788.1	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 45 H2O)	Δ_rH°(298.15 K) = -143.67 ± 0.11 kcal/mol	McCullough 1957a
1.4	9687.6	SSS (g) → 3 S (g)	Δ_rH°(0 K) = 163.06 ± 0.60 (×1.61) kcal/mol	Karton 2011
1.3	9587.4	2 S (cr,l) → S2 (g)	Δ_rG°(600 K) = 8.57 ± 0.29 (×1.044) kcal/mol	Braune 1951, West 1929, Gurvich TPIS, 3rd Law
1.0	9748.1	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 70 H2O)	Δ_rH°(298.15 K) = -143.58 ± 0.09 (×1.477) kcal/mol	McCullough 1953, CODATA Key Vals
0.7	9692.5	SSS (g) → S2 (g) + S (g)	Δ_rH°(0 K) = 61.10 ± 1.35 kcal/mol	Karton 2011
0.7	9694.9	2 SSS (g) → 3 S2 (g)	Δ_rH°(0 K) = 20.69 ± 2.70 kcal/mol	Karton 2011
0.7	9749.3	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -143.70 ± 0.07 (×2.278) kcal/mol	Waddington 1956, Mansson 1963, est unc
0.6	9747.1	OSO (g) + 1/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (cr,l)	Δ_rH°(298.15 K) = -231.329 ± 0.040 kJ/mol	NBS Tables 1989

Top 10 species with enthalpies of formation correlated to the Δ_fH° of SSS (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
99.2	Trisulfide	[SSS]- (g)	-83.72	-84.64	± 0.71	kJ/mol	96.1985 ± 0.0180	12597-04-5*0
55.5	Disulfur	S2 (g)	127.38	127.69	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
55.4	Sulfur	S (g)	276.84	279.08	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
55.4	Monosulfur anion	S- (g)	76.43	78.48	± 0.14	kJ/mol	32.0665 ± 0.0060	14337-03-2*0
55.2	Monosulfur cation	S+ (g)	1276.42	1278.21	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
54.3	Sulfur atom dication	[S]+2 (g)	3528.19	3531.88	± 0.14	kJ/mol	32.0649 ± 0.0060	14127-58-3*0
50.2	Sulfur monoxide	SO (g)	5.96	6.00	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0
50.1	Sulfur dioxide	OSO (g)	-294.20	-296.74	± 0.13	kJ/mol	64.0648 ± 0.0060	7446-09-5*0
49.5	Oxosulfur	[SO]+ (g)	999.26	999.87	± 0.13	kJ/mol	48.0649 ± 0.0060	767269-11-4*0
49.3	Sulfonyl cation	[OSO]+ (g)	897.01	894.74	± 0.13	kJ/mol	64.0643 ± 0.0060	12439-77-9*0

Most Influential reactions involving SSS (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
0.996	9689.1	[SSS]- (g) → SSS (g)	Δ_rH°(0 K) = 2.3630 ± 0.0009 eV	Kim 2013a
0.383	9688.2	SSS (g) → [SSS]+ (g)	Δ_rH°(0 K) = 9.63 ± 0.03 eV	Cheng 1998
0.218	9687.7	SSS (g) → 3 S (g)	Δ_rH°(0 K) = 163.96 ± 0.30 kcal/mol	Karton 2011
0.218	9694.11	2 SSS (g) → 3 S2 (g)	Δ_rH°(0 K) = 22.82 ± 0.60 kcal/mol	Karton 2011
0.218	9692.7	SSS (g) → S2 (g) + S (g)	Δ_rH°(0 K) = 62.26 ± 0.30 kcal/mol	Karton 2011
0.215	9688.6	SSS (g) → [SSS]+ (g)	Δ_rH°(0 K) = 9.596 ± 0.040 eV	Ruscic W1RO
0.173	9701.4	SSS (g) → S(SS) (g)	Δ_rH°(0 K) = 1798 ± 420 cm-1	Ruscic W1RO
0.151	9701.2	SSS (g) → S(SS) (g)	Δ_rH°(0 K) = 1822 ± 450 cm-1	Ruscic G4
0.127	9701.1	SSS (g) → S(SS) (g)	Δ_rH°(0 K) = 2413 ± 490 cm-1	Ruscic G3X
0.119	9688.1	SSS (g) → [SSS]+ (g)	Δ_rH°(0 K) = 9.68 ± 0.03 (×1.795) eV	Berkowitz 1968
0.097	9701.3	SSS (g) → S(SS) (g)	Δ_rH°(0 K) = 1949 ± 560 cm-1	Ruscic CBS-n
0.064	9688.4	SSS (g) → [SSS]+ (g)	Δ_rH°(0 K) = 9.620 ± 0.073 eV	Ruscic G4
0.055	9694.1	2 SSS (g) → 3 S2 (g)	Δ_rG°(573 K) = 20.2 ± 5.0 kJ/mol	Detry 1967, 3rd Law, est unc
0.054	9694.10	2 SSS (g) → 3 S2 (g)	Δ_rH°(0 K) = 22.28 ± 1.20 kcal/mol	Karton 2011
0.054	9692.6	SSS (g) → S2 (g) + S (g)	Δ_rH°(0 K) = 61.78 ± 0.60 kcal/mol	Karton 2011
0.039	9688.3	SSS (g) → [SSS]+ (g)	Δ_rH°(0 K) = 9.624 ± 0.093 eV	Ruscic G3X
0.035	9688.5	SSS (g) → [SSS]+ (g)	Δ_rH°(0 K) = 9.613 ± 0.099 eV	Ruscic CBS-n
0.031	9694.3	2 SSS (g) → 3 S2 (g)	Δ_rG°(573 K) = 26.1 ± 5.0 (×1.325) kJ/mol	Rau 1973a, Rau 1973, 3rd Law, est unc
0.021	9687.6	SSS (g) → 3 S (g)	Δ_rH°(0 K) = 163.06 ± 0.60 (×1.61) kcal/mol	Karton 2011
0.010	9694.9	2 SSS (g) → 3 S2 (g)	Δ_rH°(0 K) = 20.69 ± 2.70 kcal/mol	Karton 2011

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.