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].

Sulfuric acid tetrahydrate

Formula: (OS(O)(OH)2)(H2O)4 (cr,l)
CAS RN: 37006-20-5
ATcT ID: 37006-20-5*500
SMILES: OS(=O)(=O)O.O.O.O.O
InChI: InChI=1S/H2O4S.4H2O/c1-5(2,3)4;;;;/h(H2,1,2,3,4);4*1H2
InChIKey: ZLSOEGVSXYPCHL-UHFFFAOYSA-N
Hills Formula: H10O8S1

2D Image:

OS(=O)(=O)O.O.O.O.O
Aliases: (OS(O)(OH)2)(H2O)4; Sulfuric acid tetrahydrate; Hydrogen sulfate tetrahydrate; (O2S(OH)2)(H2O)4; ((O2S)(OH)2)(H2O)4; ((SO2)(OH)2)(H2O)4; (S(O)(O)(OH)2)(H2O)4; (S(O)2(OH)2)(H2O)4; (H2SO4)(H2O)4; H2SO4.4H2O
Relative Molecular Mass: 170.1406 ± 0.0065

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-2006.94-2010.97± 0.17kJ/mol

Top contributors to the provenance of ΔfH° of (OS(O)(OH)2)(H2O)4 (cr,l)

The 20 contributors listed below account only for 79.3% of the provenance of ΔfH° of (OS(O)(OH)2)(H2O)4 (cr,l).
A total of 85 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
18.49168.1 S (cr,l) O2 (g) → OSO (g) ΔrH°(298.15 K) = -296.847 ± 0.200 kJ/molEckman 1929, note SO2
13.4125.2 1/2 O2 (g) H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
12.29298.1 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O) ΔrH°(298.15 K) = -143.85 ± 0.06 kcal/molGood 1960, CODATA Key Vals
8.99298.2 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O) ΔrH°(298.15 K) = -143.92 ± 0.07 kcal/molMansson 1963, CODATA Key Vals
3.82357.7 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.578 ± 0.078 kJ/molSchley 2010
3.72359.1 H2 (g) C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
3.69337.1 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 45 H2O) ΔrH°(298.15 K) = -143.67 ± 0.11 kcal/molMcCullough 1957a
2.49297.1 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 70 H2O) ΔrH°(298.15 K) = -143.58 ± 0.09 (×1.477) kcal/molMcCullough 1953, CODATA Key Vals
2.29153.2 S (cr,l) → S2 (g) ΔrG°(570 K) = 9.483 ± 0.138 (×1.915) kcal/molDrowart 1968, Detry 1967, 3rd Law
1.79153.4 S (cr,l) → S2 (g) ΔrG°(600 K) = 8.57 ± 0.29 (×1.044) kcal/molBraune 1951, West 1929, Gurvich TPIS, 3rd Law
1.79298.3 S (cr,l) + 3/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O) ΔrH°(298.15 K) = -143.70 ± 0.07 (×2.278) kcal/molWaddington 1956, Mansson 1963, est unc
1.29296.1 OSO (g) + 1/2 O2 (g) H2O (cr,l) → OS(O)(OH)2 (cr,l) ΔrH°(298.15 K) = -231.329 ± 0.040 kJ/molNBS Tables 1989
0.9115.11 H2O (g) → O (g) + 2 H (g) ΔrH°(0 K) = 917.80 ± 0.15 kJ/molThorpe 2021
0.8157.1 OH (g) → [OH]+ (g) ΔrH°(0 K) = 104989 ± 5 (×2.327) cm-1Wiedmann 1992, note unc
0.7167.6 H2O (g) → [OH]+ (g) H (g) ΔrH°(0 K) = 18.1183 ± 0.0015 (×1.044) eVBodi 2014
0.6152.1 OH (g) → O (g) H (g) ΔrH°(0 K) = 35580 ± 15 cm-1Sun 2020
0.61717.1 N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq) ΔrH°(298.15 K) = 141.292 ± 0.119 kcal/molVanderzee 1972c
0.5169.1 [OH]- (g) → O- (g) H (g) ΔrH°(0 K) = 4.7796 ± 0.0010 (×2.044) eVMartin 2001, est unc
0.52357.4 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.61 ± 0.21 kJ/molDale 2002
0.4167.7 H2O (g) → [OH]+ (g) H (g) ΔrH°(0 K) = 18.1190 ± 0.002 eVBodi 2014

Top 10 species with enthalpies of formation correlated to the ΔfH° of (OS(O)(OH)2)(H2O)4 (cr,l)

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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
99.5 Sulfuric acid pentahydrate(OS(O)(OH)2)(H2O)5 (cr,l)OS(=O)(=O)O.O.O.O.O.O-2300.37± 0.18kJ/mol188.1559 ±
0.0066
137168-49-1*500
99.3 Sulfuric acid trihydrate(OS(O)(OH)2)(H2O)3 (cr,l)OS(=O)(=O)O.O.O.O-1716.09-1720.20± 0.15kJ/mol152.1253 ±
0.0064
40835-65-2*500
98.5 Sulfuric acid hexahydrate(OS(O)(OH)2)(H2O)6 (cr,l)OS(=O)(=O)O.O.O.O.O.O.O-2588.92± 0.20kJ/mol206.1712 ±
0.0068
137168-50-4*500
97.3 Sulfuric acid heptahydrate(OS(O)(OH)2)(H2O)7 (cr,l)OS(=O)(=O)O.O.O.O.O.O.O.O-2876.87± 0.22kJ/mol224.1864 ±
0.0069
137168-51-5*500
97.1 Sulfuric acid dihydrate(OS(O)(OH)2)(H2O)2 (cr,l)OS(=O)(=O)O.O.O-1422.14-1426.93± 0.14kJ/mol134.1100 ±
0.0063
13451-10-0*500
95.9 Sulfuric acid octahydrate(OS(O)(OH)2)(H2O)8 (cr,l)OS(=O)(=O)O.O.O.O.O.O.O.O.O-3164.38± 0.24kJ/mol242.2017 ±
0.0071
88434-16-6*500
94.5 Sulfuric acid nonahydrate(OS(O)(OH)2)(H2O)9 (cr,l)OS(=O)(=O)O.O.O.O.O.O.O.O.O.O-3451.54± 0.26kJ/mol260.2170 ±
0.0073
137168-52-6*500
93.2 Sulfuric acid decahydrate(OS(O)(OH)2)(H2O)10 (cr,l)OS(=O)(=O)O.O.O.O.O.O.O.O.O.O.O-3738.43± 0.27kJ/mol278.2323 ±
0.0075
137168-53-7*500
92.5 Sulfuric acid monohydrate(OS(O)(OH)2)(H2O) (cr,l)OS(=O)(=O)O.O-1126.33-1127.48± 0.13kJ/mol116.0948 ±
0.0062
10193-30-3*500
90.7 Sulfuric acid dodecahydrate(OS(O)(OH)2)(H2O)12 (cr,l)OS(=O)(=O)O.O.O.O.O.O.O.O.O.O.O.O.O-4311.64± 0.31kJ/mol314.2628 ±
0.0079
30383-99-4*500

Most Influential reactions involving (OS(O)(OH)2)(H2O)4 (cr,l)

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
1.0009373.1 (OS(O)(OH)2)(H2O)4 (cr,l) → OS(O)(OH)2 (cr,l) + 4 H2O (cr,l) ΔrH°(298.15 K) = 53.891 ± 0.004 kJ/molCODATA Key Vals, NBS TN270


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 21st 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.