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].
|
Carbonic acid |
Formula: C(O)(OH)2 (g, cis-cis) |
CAS RN: 463-79-6 |
ATcT ID: 463-79-6*1 |
SMILES: OC(=O)O |
InChI: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4) |
InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-N |
Hills Formula: C1H2O3 |
2D Image: |
|
Aliases: C(O)(OH)2; Carbonic acid; Acid of air; NSC 81688; OC(OH)2; OHC(O)OH; HOC(O)OH; H2CO3 |
Relative Molecular Mass: 62.0248 ± 0.0012 |
ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units |
---|
-602.32 | -612.49 | ± 0.58 | kJ/mol |
|
3D Image of C(O)(OH)2 (g, cis-cis) |
|
spin ON spin OFF |
|
Top contributors to the provenance of ΔfH° of C(O)(OH)2 (g, cis-cis)The 20 contributors listed below account only for 56.7% of the provenance of ΔfH° of C(O)(OH)2 (g, cis-cis). A total of 95 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 | 8.1 | 3041.11 | C(O)(OH)2 (g, cis-cis) → CO2 (g) + H2O (g)  | ΔrH°(0 K) = -30.14 ± 2.0 kJ/mol | Klippenstein 2017 | 8.0 | 3035.1 | CH4 (g) + 3 H2O (g) → C(O)(OH)2 (g, cis-cis) + 4 H2 (g)  | ΔrH°(0 K) = 181.13 ± 2.0 kJ/mol | Klippenstein 2017 | 6.4 | 3046.6 | C(O)(OH)2 (g, cis-cis) + CH4 (g) → HC(O)OH (g, syn) + CH3OH (g)  | ΔrH°(0 K) = 107.50 ± 2.0 kJ/mol | Klippenstein 2017 | 5.1 | 3040.6 | C(O)(OH)2 (g, cis-cis) + CH2O (g) → 2 HC(O)OH (g, syn)  | ΔrH°(0 K) = -34.26 ± 2.0 kJ/mol | Klippenstein 2017 | 5.1 | 3049.7 | HC(O)OOH (g, cis) → C(O)(OH)2 (g, cis-cis)  | ΔrH°(0 K) = -322.97 ± 2.0 kJ/mol | Klippenstein 2017 | 3.2 | 3032.7 | C(O)(OH)2 (g, cis-cis) → C (g) + 3 O (g) + 2 H (g)  | ΔrH°(0 K) = 594.10 ± 0.75 kcal/mol | Lee 2021, est unc | 2.5 | 3037.11 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, cis-trans)  | ΔrG°(210 K) = 4.02 ± 1.21 kJ/mol | Bernard 2011, Schwerdtfeger 2011a, est unc | 1.8 | 3046.5 | C(O)(OH)2 (g, cis-cis) + CH4 (g) → HC(O)OH (g, syn) + CH3OH (g)  | ΔrH°(0 K) = 25.68 ± 0.9 kcal/mol | Ruscic W1RO | 1.6 | 3040.5 | C(O)(OH)2 (g, cis-cis) + CH2O (g) → 2 HC(O)OH (g, syn)  | ΔrH°(0 K) = -8.03 ± 0.85 kcal/mol | Ruscic W1RO | 1.4 | 3046.4 | C(O)(OH)2 (g, cis-cis) + CH4 (g) → HC(O)OH (g, syn) + CH3OH (g)  | ΔrH°(0 K) = 26.18 ± 1.0 kcal/mol | Ruscic CBS-n | 1.4 | 3046.2 | C(O)(OH)2 (g, cis-cis) + CH4 (g) → HC(O)OH (g, syn) + CH3OH (g)  | ΔrH°(0 K) = 25.57 ± 1.0 kcal/mol | Ruscic G4 | 1.4 | 3040.4 | C(O)(OH)2 (g, cis-cis) + CH2O (g) → 2 HC(O)OH (g, syn)  | ΔrH°(0 K) = -8.00 ± 0.90 kcal/mol | Ruscic CBS-n | 1.4 | 3040.1 | C(O)(OH)2 (g, cis-cis) + CH2O (g) → 2 HC(O)OH (g, syn)  | ΔrH°(0 K) = -8.03 ± 0.90 kcal/mol | Ruscic G3X | 1.4 | 3040.2 | C(O)(OH)2 (g, cis-cis) + CH2O (g) → 2 HC(O)OH (g, syn)  | ΔrH°(0 K) = -7.90 ± 0.90 kcal/mol | Ruscic G4 | 1.4 | 3033.7 | C(O)(OH)2 (g, cis-trans) → C (g) + 3 O (g) + 2 H (g)  | ΔrH°(0 K) = 592.58 ± 0.75 kcal/mol | Lee 2021, est unc | 1.3 | 4464.2 | HC(O)OH (cr,l) + 1/2 O2 (g) → CO2 (g) + H2O (cr,l)  | ΔrH°(298.15 K) = -60.807 ± 0.074 kcal/mol | Lebedeva 1964 | 1.2 | 3043.6 | C(O)(OH)2 (g, cis-trans) → CO2 (g) + H2O (g)  | ΔrH°(0 K) = -8.72 ± 0.8 kcal/mol | Nguyen 2008a, est unc | 1.2 | 3046.1 | C(O)(OH)2 (g, cis-cis) + CH4 (g) → HC(O)OH (g, syn) + CH3OH (g)  | ΔrH°(0 K) = 25.70 ± 1.1 kcal/mol | Ruscic G3X | 1.1 | 3040.3 | C(O)(OH)2 (g, cis-cis) + CH2O (g) → 2 HC(O)OH (g, syn)  | ΔrH°(0 K) = -7.93 ± 1.0 kcal/mol | Ruscic CBS-n | 0.9 | 4464.1 | HC(O)OH (cr,l) + 1/2 O2 (g) → CO2 (g) + H2O (cr,l)  | ΔrH°(298.15 K) = -60.851 ± 0.089 kcal/mol | Sinke 1959 |
|
Top 10 species with enthalpies of formation correlated to the ΔfH° of C(O)(OH)2 (g, cis-cis) |
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 | 100.0 | Carbonic acid | C(O)(OH)2 (g) | | -602.32 | -611.63 | ± 0.58 | kJ/mol | 62.0248 ± 0.0012 | 463-79-6*0 | 51.1 | Carbonic acid | C(O)(OH)2 (g, cis-trans) | | -596.50 | -606.61 | ± 0.74 | kJ/mol | 62.0248 ± 0.0012 | 463-79-6*2 | 36.9 | Carbonic acid | C(O)(OH)2 (g, trans-trans) | | -561.31 | -570.15 | ± 0.91 | kJ/mol | 62.0248 ± 0.0012 | 463-79-6*3 | 28.6 | Formic acid | HC(O)OH (g, syn) | | -371.03 | -378.35 | ± 0.21 | kJ/mol | 46.0254 ± 0.0010 | 64-18-6*1 | 28.6 | Formic acid | HC(O)OH (g) | | -371.03 | -378.33 | ± 0.21 | kJ/mol | 46.0254 ± 0.0010 | 64-18-6*0 | 25.8 | Hydroxyoxomethoxy | HOC(O)O (g) | | -360.37 | -366.45 | ± 0.93 | kJ/mol | 61.0168 ± 0.0012 | 38330-85-7*0 | 24.0 | Formic acid cation | [HC(O)OH]+ (g, syn) | | 721.94 | 714.86 | ± 0.25 | kJ/mol | 46.0248 ± 0.0010 | 50614-05-6*1 | 24.0 | Formic acid cation | [HC(O)OH]+ (g) | | 721.94 | 715.41 | ± 0.25 | kJ/mol | 46.0248 ± 0.0010 | 50614-05-6*0 | 19.0 | Formic acid | HC(O)OH (cr,l) | | -431.50 | -424.67 | ± 0.20 | kJ/mol | 46.0254 ± 0.0010 | 64-18-6*500 | 18.8 | Peroxyformic acid | HC(O)OOH (g, cis) | | -279.24 | -288.59 | ± 0.63 | kJ/mol | 62.0248 ± 0.0012 | 107-32-4*1 |
|
Most Influential reactions involving C(O)(OH)2 (g, cis-cis)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 | 3036.1 | C(O)(OH)2 (g) → C(O)(OH)2 (g, cis-cis)  | ΔrH°(0 K) = 0 ± 0 cm-1 | Ruscic W1RO, Ruscic G4, Ruscic CBS-n, Wight 1995, Reddy 2014 | 0.301 | 3037.11 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, cis-trans)  | ΔrG°(210 K) = 4.02 ± 1.21 kJ/mol | Bernard 2011, Schwerdtfeger 2011a, est unc | 0.146 | 3049.7 | HC(O)OOH (g, cis) → C(O)(OH)2 (g, cis-cis)  | ΔrH°(0 K) = -322.97 ± 2.0 kJ/mol | Klippenstein 2017 | 0.090 | 3040.6 | C(O)(OH)2 (g, cis-cis) + CH2O (g) → 2 HC(O)OH (g, syn)  | ΔrH°(0 K) = -34.26 ± 2.0 kJ/mol | Klippenstein 2017 | 0.082 | 3035.1 | CH4 (g) + 3 H2O (g) → C(O)(OH)2 (g, cis-cis) + 4 H2 (g)  | ΔrH°(0 K) = 181.13 ± 2.0 kJ/mol | Klippenstein 2017 | 0.081 | 3041.11 | C(O)(OH)2 (g, cis-cis) → CO2 (g) + H2O (g)  | ΔrH°(0 K) = -30.14 ± 2.0 kJ/mol | Klippenstein 2017 | 0.079 | 3046.6 | C(O)(OH)2 (g, cis-cis) + CH4 (g) → HC(O)OH (g, syn) + CH3OH (g)  | ΔrH°(0 K) = 107.50 ± 2.0 kJ/mol | Klippenstein 2017 | 0.068 | 3038.6 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, trans-trans)  | ΔrH°(0 K) = 10.05 ± 0.8 kcal/mol | Reisenauer 2014, est unc | 0.060 | 3038.5 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, trans-trans)  | ΔrH°(0 K) = 9.86 ± 0.85 kcal/mol | Ruscic W1RO | 0.054 | 3038.2 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, trans-trans)  | ΔrH°(0 K) = 9.78 ± 0.90 kcal/mol | Ruscic G4 | 0.054 | 3038.4 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, trans-trans)  | ΔrH°(0 K) = 10.05 ± 0.90 kcal/mol | Ruscic CBS-n | 0.054 | 3038.1 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, trans-trans)  | ΔrH°(0 K) = 9.89 ± 0.90 kcal/mol | Ruscic G3X | 0.043 | 3038.3 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, trans-trans)  | ΔrH°(0 K) = 10.10 ± 1.0 kcal/mol | Ruscic CBS-n | 0.043 | 3038.8 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, trans-trans)  | ΔrH°(0 K) = 9.70 ± 1.0 kcal/mol | de Marothy 2013, est unc | 0.039 | 3037.7 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, cis-trans)  | ΔrH°(0 K) = 1.52 ± 0.8 kcal/mol | Nguyen 2008a, est unc | 0.039 | 3037.6 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, cis-trans)  | ΔrH°(0 K) = 1.57 ± 0.8 kcal/mol | Reisenauer 2014, est unc | 0.034 | 3037.5 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, cis-trans)  | ΔrH°(0 K) = 1.54 ± 0.85 kcal/mol | Ruscic W1RO | 0.033 | 3032.7 | C(O)(OH)2 (g, cis-cis) → C (g) + 3 O (g) + 2 H (g)  | ΔrH°(0 K) = 594.10 ± 0.75 kcal/mol | Lee 2021, est unc | 0.031 | 3037.1 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, cis-trans)  | ΔrH°(0 K) = 1.50 ± 0.90 kcal/mol | Ruscic G3X | 0.031 | 3037.2 | C(O)(OH)2 (g, cis-cis) → C(O)(OH)2 (g, cis-trans)  | ΔrH°(0 K) = 1.50 ± 0.90 kcal/mol | Ruscic G4 |
|
|
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. 1.130 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.
|