Selected ATcT [1, 2] enthalpy of formation based on version 1.122o of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122h [4] to include the ionization energy of H2O2. [5].
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Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative Molecular Mass |
ATcT ID |
Carbon dioxide | CO2 (g) | | -393.108 | -393.474 | ± 0.015 | kJ/mol | 44.00950 ± 0.00100 | 124-38-9*0 |
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Representative Geometry of CO2 (g) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of CO2 (g)The 7 contributors listed below account for 90.0% of the provenance of ΔfH° of CO2 (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.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 35.4 | 1764.7 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/mol | Hawtin 1966, note CO2e | 14.1 | 1764.5 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(298.15 K) = -393.468 ± 0.038 kJ/mol | Fraser 1952, note CO2f | 14.1 | 1764.4 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(298.15 K) = -393.462 ± 0.038 kJ/mol | Lewis 1965, note CO2d | 9.6 | 1764.9 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(298.15 K) = -94.051 ± 0.011 kcal/mol | Prosen 1944a, Cox 1970, NBS TN270, NBS Tables 1989 | 6.5 | 1764.6 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(298.15 K) = -393.462 ± 0.056 kJ/mol | Hawtin 1966, note CO2e | 5.3 | 1764.2 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(298.15 K) = -393.498 ± 0.062 kJ/mol | Dewey 1938, note CO2, Rossini 1938, note CO2c | 4.9 | 1764.3 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(303.15 K) = -393.447 ± 0.064 kJ/mol | Jessup 1938, note CO2a, Rossini 1938, note CO2c |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of CO2 (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.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 86.0 | Carbon dioxide cation | [CO2]+ (g) | | 936.092 | 936.927 | ± 0.017 | kJ/mol | 44.00895 ± 0.00100 | 12181-61-2*0 | 42.7 | Succinic acid | (CH2C(O)OH)2 (cr,l) | | -918.55 | -940.28 | ± 0.13 | kJ/mol | 118.0880 ± 0.0034 | 110-15-6*500 | 35.5 | Benzene | C6H6 (cr,l) | | 50.71 | 49.16 | ± 0.23 | kJ/mol | 78.1118 ± 0.0048 | 71-43-2*500 | 35.5 | Benzene | C6H6 (g) | | 100.61 | 83.10 | ± 0.23 | kJ/mol | 78.1118 ± 0.0048 | 71-43-2*0 | 35.5 | Benzene cation | [C6H6]+ (g) | | 992.50 | 976.03 | ± 0.23 | kJ/mol | 78.1113 ± 0.0048 | 34504-50-2*0 | 35.4 | Carbon monoxide | CO (g, triplet) | | 465.579 | 469.286 | ± 0.026 | kJ/mol | 28.01010 ± 0.00085 | 630-08-0*1 | 35.4 | Carbon monoxide | CO (g, singlet) | | -113.803 | -110.523 | ± 0.026 | kJ/mol | 28.01010 ± 0.00085 | 630-08-0*2 | 35.4 | Carbon monoxide | CO (g) | | -113.803 | -110.523 | ± 0.026 | kJ/mol | 28.01010 ± 0.00085 | 630-08-0*0 | 35.1 | Carbon monoxide cation | [CO]+ (g) | | 1238.306 | 1241.586 | ± 0.026 | kJ/mol | 28.00955 ± 0.00085 | 12144-04-6*0 | 28.0 | Toluene | C6H5CH3 (l) | | 19.72 | 11.97 | ± 0.34 | kJ/mol | 92.1384 ± 0.0056 | 108-88-3*500 |
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Most Influential reactions involving CO2 (g)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 1.000 | 4312.1 | CH2CHCl (s, poly) + 5/2 O2 (g) → 2 CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O)  | ΔrH°(298.15 K) = -273.72 ± 0.3 kcal/mol | Sinke 1958, Manion 2002, note unc3 | 1.000 | 4309.1 | CH2CHCl (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O)  | ΔrH°(298.15 K) = -1241.1 ± 1.9 kJ/mol | Joshi 1964, Sinke 1958, Manion 2002 | 1.000 | 4941.1 | 2 ICH2CH2OH (l) + 11/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + I2 (cr,l)  | ΔrH°(298.15 K) = -2588.56 ± 4.8 kJ/mol | Bernardes 2007 | 1.000 | 5362.1 | (CH3)2CHCH2C(CH3)3 (cr,l) + 25/2 O2 (g) → 8 CO2 (g) + 9 H2O (cr,l)  | ΔrH°(298.15 K) = -1305.30 ± 0.35 kcal/mol | Prosen 1945b, as quoted by Pedley 1986 | 0.998 | 2486.1 | CH2O (cr, polyoxymethylene) + O2 (g) → CO2 (g) + H2O (cr,l)  | ΔrH°(298.15 K) = -121.518 ± 0.048 kcal/mol | Parks 1963, note std dev, mw conversion | 0.997 | 4378.1 | CI4 (cr, monoclinic) + O2 (g) → CO2 (g) + 2 I2 (cr,l)  | ΔrH°(298.15 K) = -786.4 ± 8.0 kJ/mol | Carson 1993 | 0.983 | 3925.2 | CH3CH2C(O)OH (cr,l) + 7/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)  | ΔrH°(298.15 K) = -365.266 ± 0.037 kcal/mol | Lebedeva 1964 | 0.982 | 5407.1 | CH2ICH2I (cr,l) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) + I2 (cr,l)  | ΔrH°(298.15 K) = -1368.0 ± 0.6 kJ/mol | Carson 1994, as quoted by NIST WebBook | 0.976 | 4102.1 | NH2CN (cr) + 3/2 O2 (g) → CO2 (g) + H2O (cr,l) + N2 (g)  | ΔrH°(298.15 K) = -176.42 ± 0.13 kcal/mol | Salley 1948, as quoted by Cox 1970 | 0.969 | 3066.1 | CH3CH(CH2CH2) (l) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (l)  | ΔrH°(298.15 K) = -649.87 ± 0.14 kcal/mol | Good 1971 | 0.957 | 5393.1 | (CH2COOH)2(NH3)2 (cr) + 5 O2 (g) → 4 CO2 (g) + 6 H2O (cr,l) + N2 (g)  | ΔrH°(298.15 K) = -503.411 ± 0.110 kcal/mol | Vanderzee 1972c | 0.911 | 5548.1 | 2 CH(O)NH2 (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) + N2 (g)  | ΔrH°(298.15 K) = -1142.8 ± 0.6 kJ/mol | Emelyanenko 2011 | 0.891 | 5392.1 | 2 (CH2C(O)OH)2(NH3) (cr) + 17/2 O2 (g) → 8 CO2 (g) + 9 H2O (cr,l) + N2 (g)  | ΔrH°(298.15 K) = -856.796 ± 0.357 kcal/mol | Vanderzee 1972c | 0.867 | 3177.1 | CH2CHCH2CH2CHCH2 (cr,l) + 17/2 O2 (g) → 5 H2O (cr,l) + 6 CO2 (g)  | ΔrH°(298.15 K) = -918.81 ± 0.07 kcal/mol | Coops 1946, Cox 1970 | 0.808 | 5155.2 | C6H5OCH3 (l) + 17/2 O2 (g) → 7 CO2 (g) + 4 H2O (cr,l)  | ΔrH°(298.15 K) = -902.9 ± 0.2 kcal/mol | Lebedeva 1972, as quoted by Pedley 1986 | 0.794 | 3969.1 | 2 (CH3)2NH (l) + 15/2 O2 (g) → 4 CO2 (g) + 7 H2O (cr,l) + N2 (g)  | ΔrH°(298.15 K) = -833.42 ± 0.20 kcal/mol | Jaffe 1970, Cox 1970, as quoted by Cox 1970 | 0.794 | 3965.2 | (C(O)OH)2 (cr) + 1/2 O2 (g) → 2 CO2 (g) + H2O (cr,l)  | ΔrH°(298.15 K) = -58.13 ± 0.11 kcal/mol | Brown 1969 | 0.791 | 3821.1 | CH3C(O)OCH3 (l) + 7/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)  | ΔrH°(298.15 K) = -380.53 ± 0.16 kcal/mol | Hall 1971 | 0.788 | 3096.1 | CH3CHCCH2 (g) + 11/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)  | ΔrH°(298.15 K) = -619.92 ± 0.13 kcal/mol | Prosen 1951 | 0.783 | 1770.1 | CO2 (g) → [CO2]+ (g)  | ΔrH°(0 K) = 111112.3 ± 0.8 cm-1 | Rupper 2004 |
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References
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1
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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]
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2
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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]
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3
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B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.122o of the Thermochemical Network (2020); available at ATcT.anl.gov |
4
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Y.-C. Chang, B. Xiong, D. H. Bross, B. Ruscic, and C. Y. Ng,
A Vacuum Ultraviolet laser Pulsed Field Ionization-Photoion Study of Methane (CH4): Determination of the Appearance Energy of Methylium From Methane with Unprecedented Precision and the Resulting Impact on the Bond Dissociation Energies of CH4 and CH4+.
Phys. Chem. Chem. Phys. 19, 9592-9605 (2017)
[DOI: 10.1039/c6cp08200a] (part of 2017 PCCP Hot Articles collection)
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5
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P. B. Changala, T. L. Nguyen, J. H. Baraban, G. B. Ellison, J. F. Stanton, D. H. Bross, and B. Ruscic,
Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide.
J. Phys. Chem. A 121, 8799-8806 (2017)
[DOI: 10.1021/acs.jpca.7b06221] (highlighted on the journal cover)
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6
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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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.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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