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].

Carbon anion

Formula: C- (g)

CAS RN: 14337-00-9

ATcT ID: 14337-00-9*0

SMILES: [C-]

InChI: InChI=1S/C/q-1

InChIKey: RTNCBHBYULLTCL-UHFFFAOYSA-N

Hills Formula: C1-

2D Image:

Aliases: C-; Carbon anion; Carbon ion (1-); Carbon atom anion; Carbon atom ion (1-); Atomic carbon anion; Atomic carbon ion (1-)

Relative Molecular Mass: 12.01125 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
589.624	594.770	± 0.040	kJ/mol

3D Image of C- (g)

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Top contributors to the provenance of Δ_fH° of C- (g)

The 20 contributors listed below account only for 37.7% of the provenance of Δ_fH° of C- (g).
A total of 999 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
7.1	2252.11	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 1071.92 ± 0.10 (×1.242) kJ/mol	Thorpe 2021
5.7	2359.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
5.2	2262.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
3.0	125.2	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
2.7	2270.9	C (graphite) + CO2 (g) → 2 CO (g)	Δ_rG°(1165 K) = -33.545 ± 0.058 kJ/mol	Smith 1946, note COf, 3rd Law
2.4	2214.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.0	2249.5	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 89632 ± 27 cm-1	Ruscic 2003
0.9	6771.8	C6H6 (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 5463.0 ± 1.8 kJ/mol	Harding 2011
0.9	2214.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d
0.9	2214.5	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.468 ± 0.038 kJ/mol	Fraser 1952, note CO2f
0.9	2247.3	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 89620 ± 29 cm-1	Douglas 1955, Schmid 1935, note COj
0.8	9017.1	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25965 ± 20 kJ/mol	Kolesov 1996, est unc
0.7	2197.1	C- (g) → C (g)	Δ_rH°(0 K) = 10179.67 ± 0.30 cm-1	Scheer 1998d, Scheer 1998, note unc
0.7	2512.1	CH2CH2 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -1411.18 ± 0.30 kJ/mol	Rossini 1937
0.7	6771.5	C6H6 (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 1305.43 ± 0.50 kcal/mol	Karton 2017
0.7	8981.6	C6H4(C2H2(CC(C4H4))) (g) → 14 C (g) + 10 H (g)	Δ_rH°(0 K) = 11890.6 ± 5.2 kJ/mol	Karton 2021
0.7	8977.6	C6H4(CH(CC(C4H4)CH)) (g) → 14 C (g) + 10 H (g)	Δ_rH°(0 K) = 11866.6 ± 5.2 kJ/mol	Karton 2021, Karton 2012a
0.6	2214.11	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
0.5	8999.5	C6H5C6H5 (g) → 12 C (g) + 10 H (g)	Δ_rH°(0 K) = 10492.4 ± 5.2 kJ/mol	Karton 2021
0.5	6771.4	C6H6 (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 1306.17 ± 0.60 kcal/mol	Karton 2009a

Top 10 species with enthalpies of formation correlated to the Δ_fH° of C- (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
99.6	Carbon	C (g)	711.400	716.885	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
99.6	Carbon	C (g, triplet)	711.400	716.885	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
99.6	Carbon cation	C+ (g)	1797.853	1803.451	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
99.5	Carbon	C (g, singlet)	833.331	838.477	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
99.5	Carbon	C (g, quintuplet)	1114.963	1120.109	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
99.5	Carbon dication	[C]+2 (g)	4150.469	4155.616	± 0.040	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
98.1	Methyliumylidene	[CH]+ (g)	1619.757	1623.100	± 0.041	kJ/mol	13.01809 ± 0.00080	24361-82-8*0
93.9	Ethynylene	C2 (g, triplet)	827.222	833.927	± 0.085	kJ/mol	24.0214 ± 0.0016	12070-15-4*1
93.9	Ethynylene	C2 (g, singlet)	819.999	826.571	± 0.085	kJ/mol	24.0214 ± 0.0016	12070-15-4*2
93.9	Ethynylene	C2 (g)	819.999	828.464	± 0.085	kJ/mol	24.0214 ± 0.0016	12070-15-4*0

Most Influential reactions involving C- (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
0.992	2197.1	C- (g) → C (g)	Δ_rH°(0 K) = 10179.67 ± 0.30 cm-1	Scheer 1998d, Scheer 1998, note unc
0.675	2435.1	[CH]- (g) → C- (g) + H (g)	Δ_rH°(0 K) = 78.83 ± 0.06 kcal/mol	Feller 2016, note unc2
0.197	2208.1	[C]-4 (g) → C- (g)	Δ_rH°(0 K) = -21.931 ± 0.061 eV	Ruscic G4
0.121	2417.1	[CH2]- (g) → C- (g) + 2 H (g)	Δ_rH°(0 K) = 165.69 ± 0.12 kcal/mol	Feller 2016, note unc2
0.081	2380.1	[CH3]- (g) → C- (g) + 3 H (g)	Δ_rH°(0 K) = 262.0 ± 0.2 kcal/mol	Feller 2016, note unc2
0.008	2208.3	[C]-4 (g) → C- (g)	Δ_rH°(0 K) = -21.674 ± 0.090 (×3.364) eV	Ruscic CBS-n
0.002	2197.2	C- (g) → C (g)	Δ_rH°(0 K) = 1.2629 ± 0.0003 (×2.594) eV	Feldmann 1977
0.002	2197.3	C- (g) → C (g)	Δ_rH°(0 K) = 1.2621 ± 0.0008 eV	Feller 2016, note unc2
0.001	2197.4	C- (g) → C (g)	Δ_rH°(0 K) = 1.26273 ± 0.00088 eV	Klopper 2010
0.001	2285.1	[C2]- (g) → C (g) + C- (g)	Δ_rH°(0 K) = 188.7 ± 1.5 (×1.139) kcal/mol	Sordo 2001, Chan 2004
0.001	2197.5	C- (g) → C (g)	Δ_rH°(0 K) = 1.26288 ± 0.00100 eV	Oliveira 1999, Martin 1998a, est unc
0.000	2197.6	C- (g) → C (g)	Δ_rH°(0 K) = 1.265 ± 0.003 eV	Cleland 2011
0.000	2792.1	[CN]- (g) → C- (g) + N (g)	Δ_rH°(0 K) = 10.28 ± 0.1 eV	Polak 2002, est unc
0.000	2208.4	[C]-4 (g) → C- (g)	Δ_rH°(0 K) = -25.941 ± 0.050 (×79.48) eV	Ruscic W1RO
0.000	2518.1	CH2CH2 (g) → [CH4]+ (g) + C- (g)	Δ_rH°(0 K) = 17.40 ± 0.16 eV	Plessis 1987
0.000	2792.2	[CN]- (g) → C- (g) + N (g)	Δ_rH°(0 K) = 10.17 ± 0.1 (×1.576) eV	Polak 2002, est unc
0.000	2197.7	C- (g) → C (g)	Δ_rH°(0 K) = 1.262 ± 0.010 eV	Gdanitz 1999, est unc
0.000	2197.9	C- (g) → C (g)	Δ_rH°(0 K) = 1.259 ± 0.050 eV	Gutsev 1998, est unc
0.000	2197.15	C- (g) → C (g)	Δ_rH°(0 K) = 1.252 ± 0.050 eV	Ruscic W1RO
0.000	2197.12	C- (g) → C (g)	Δ_rH°(0 K) = 1.222 ± 0.061 eV	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 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. 1.156 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.