Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Succinic acid

Formula: (CH2C(O)OH)2 (cr,l)

CAS RN: 110-15-6

ATcT ID: 110-15-6*500

SMILES: OC(=O)CCC(=O)O

InChI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N

Hills Formula: C4H6O4

2D Image:

Aliases: (CH2C(O)OH)2; Succinic acid; 1,4-Butanedioic acid; Butanedioic acid; 1,2-Ethanedicarboxylic acid; Ethanedicarboxylic acid; Ethylene succinic acid; Dihydrofumaric acid; Dicarboxylic acid; Amber acid; Acid of amber; Salt of amber; Wormwood acid; Wormwood; Asuccin; Succinellite; Sal succini; Bernsteinsaure; Katasuccin; (CH2COOH)2

Relative Molecular Mass: 118.0880 ± 0.0034

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-918.47	-940.19	± 0.12	kJ/mol

Top contributors to the provenance of Δ_fH° of (CH2C(O)OH)2 (cr,l)

The 20 contributors listed below account only for 69.2% of the provenance of Δ_fH° of (CH2C(O)OH)2 (cr,l).
A total of 81 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
12.1	120.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
8.0	6681.3	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.401 ± 0.045 kcal/mol	Vanderzee 1972b
6.7	2101.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
4.2	6681.9	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.392 ± 0.062 kcal/mol	Good 1968, Vanderzee 1972b
4.2	6681.1	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.436 ± 0.062 kcal/mol	Zaikin 1970, Vanderzee 1972b
3.9	6681.2	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.431 ± 0.064 kcal/mol	Vanderzee 1972b
3.8	6680.9	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.397 ± 0.065 kcal/mol	Pilcher 1955, Vanderzee 1972b
2.8	6680.11	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.306 ± 0.062 (×1.215) kcal/mol	Good 1959, as quoted by Cox 1970
2.8	6681.11	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.306 ± 0.062 (×1.215) kcal/mol	Wong 1971, Vanderzee 1972b
2.6	2101.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d
2.6	2101.5	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.468 ± 0.038 kJ/mol	Fraser 1952, note CO2f
2.6	2245.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
2.4	6680.6	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.385 ± 0.082 kcal/mol	Huffman 1938, Vanderzee 1972b
1.8	2101.10	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -94.051 ± 0.011 kcal/mol	Prosen 1944a, Cox 1970, NBS TN270, NBS Tables 1989
1.5	6680.5	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.373 ± 0.102 kcal/mol	Roth 1937a, Vanderzee 1972b
1.5	6681.10	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.353 ± 0.102 kcal/mol	Ducros 1969, Ducros 1970, Vanderzee 1972b
1.2	2101.6	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.056 kJ/mol	Hawtin 1966, note CO2e
1.1	2244.4	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.61 ± 0.21 kJ/mol	Dale 2002
1.1	6680.13	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.28 ± 0.12 kcal/mol	Wilhoit 1964, Vanderzee 1972b
1.1	6680.12	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.34 ± 0.12 kcal/mol	Bills 1964, Vanderzee 1972b

Top 10 species with enthalpies of formation correlated to the Δ_fH° of (CH2C(O)OH)2 (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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
68.3	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.991	± 0.030	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
57.7	Water	H2O (g, ortho)	-238.613	-241.801	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
57.7	Water	H2O (g, para)	-238.898	-241.801	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
57.7	Water	H2O (g)	-238.898	-241.801	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
57.7	Water	H2O (cr, l, eq.press.)	-286.269	-285.797	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
57.7	Water	H2O (l, eq.press.)		-285.797	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
57.7	Oxonium	[H3O]+ (aq)		-285.796	± 0.025	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
57.7	Water	H2O (l)		-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
57.7	Water	H2O (cr,l)	-286.268	-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
57.7	Water	H2O (cr)	-286.268	-292.708	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*510

Most Influential reactions involving (CH2C(O)OH)2 (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
0.181	6681.3	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.401 ± 0.045 kcal/mol	Vanderzee 1972b
0.095	6681.9	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.392 ± 0.062 kcal/mol	Good 1968, Vanderzee 1972b
0.095	6681.1	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.436 ± 0.062 kcal/mol	Zaikin 1970, Vanderzee 1972b
0.089	6681.2	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.431 ± 0.064 kcal/mol	Vanderzee 1972b
0.086	6680.9	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.397 ± 0.065 kcal/mol	Pilcher 1955, Vanderzee 1972b
0.064	6681.11	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.306 ± 0.062 (×1.215) kcal/mol	Wong 1971, Vanderzee 1972b
0.064	6680.11	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.306 ± 0.062 (×1.215) kcal/mol	Good 1959, as quoted by Cox 1970
0.054	6680.6	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.385 ± 0.082 kcal/mol	Huffman 1938, Vanderzee 1972b
0.035	6680.5	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.373 ± 0.102 kcal/mol	Roth 1937a, Vanderzee 1972b
0.035	6681.10	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.353 ± 0.102 kcal/mol	Ducros 1969, Ducros 1970, Vanderzee 1972b
0.025	6680.4	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.34 ± 0.12 kcal/mol	Keffler 1934, Vanderzee 1972b
0.025	6680.3	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.42 ± 0.12 kcal/mol	Beckers 1931, Vanderzee 1972b
0.025	6680.8	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.33 ± 0.12 kcal/mol	Cass 1955, Vanderzee 1972b
0.025	6680.13	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.28 ± 0.12 kcal/mol	Wilhoit 1964, Vanderzee 1972b
0.025	6680.12	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.34 ± 0.12 kcal/mol	Bills 1964, Vanderzee 1972b
0.018	6680.10	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.32 ± 0.14 kcal/mol	Keith 1958, as quoted by Cox 1970
0.018	6680.2	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.41 ± 0.14 kcal/mol	Verkade 1926, Verkade 1924, Vanderzee 1972b
0.018	6681.8	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.38 ± 0.14 kcal/mol	Adams 1969, Vanderzee 1972b
0.007	6680.1	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -1490.2 ± 0.7 (×1.297) kJ/mol	Ribeiro da Silva 2007
0.003	6681.7	(CH2C(O)OH)2 (cr,l) + 7/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -356.72 ± 0.1 (×3.437) kcal/mol	Vasilev 1991, as quoted by NIST WebBook

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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
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		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.