Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Benzene cation

Formula: [C6H6]+ (g)

CAS RN: 34504-50-2

ATcT ID: 34504-50-2*0

SMILES: c1ccc(cc1)[H+]

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/q+1

InChIKey: HAIIYTFJFNJWGT-UHFFFAOYSA-N

Hills Formula: C6H6+

2D Image:

Aliases: Benzene cation; Benzene ion (1+); Cyclohexatriene cation; Cyclohexatriene ion (1+); [C6H6]+; C6H6+

Relative Molecular Mass: 78.1113 ± 0.0048

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
992.57	976.11	± 0.21	kJ/mol

3D Image of [C6H6]+ (g)

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Top contributors to the provenance of Δ_fH° of [C6H6]+ (g)

The 20 contributors listed below account only for 74.5% of the provenance of Δ_fH° of [C6H6]+ (g).
A total of 158 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
15.8	6875.3	C6H6 (cr,l) + 15/2 O2 (g) → 6 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -780.97 ± 0.09 kcal/mol	Coops 1947, Coops 1946
12.8	6875.1	C6H6 (cr,l) + 15/2 O2 (g) → 6 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -780.98 ± 0.10 kcal/mol	Prosen 1945a, as quoted by Cox 1970
12.8	6875.4	C6H6 (cr,l) + 15/2 O2 (g) → 6 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -780.92 ± 0.10 kcal/mol	Good 1969
8.9	6875.2	C6H6 (cr,l) + 15/2 O2 (g) → 6 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -780.96 ± 0.12 kcal/mol	Cox 1970
5.1	2228.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
2.7	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
2.4	2375.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
2.0	2228.5	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.468 ± 0.038 kJ/mol	Fraser 1952, note CO2f
2.0	2228.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d
1.9	4036.1	C6H6 (g) + 3 H2 (g) → CH2(CH2CH2CH2CH2CH2) (g)	Δ_rH°(355. K) = -49.84 ± 0.15 (×1.384) kcal/mol	Kistiakowsky 1936
1.3	2228.11	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
1.0	2373.7	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.578 ± 0.078 kJ/mol	Schley 2010
0.9	2228.6	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.056 kJ/mol	Hawtin 1966, note CO2e
0.7	9232.6	C6H4(C2H2(CC(C4H4))) (g) + 2 CH2CH2 (g) → 3 C6H6 (g)	Δ_rH°(0 K) = -54.9 ± 4.6 kJ/mol	Karton 2021
0.7	2228.2	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.498 ± 0.062 kJ/mol	Dewey 1938, note CO2, Rossini 1938, note CO2c
0.7	2228.3	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(303.15 K) = -393.447 ± 0.064 kJ/mol	Jessup 1938, note CO2a, Rossini 1938, note CO2c
0.5	6863.8	C6H6 (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 5463.0 ± 1.8 kJ/mol	Harding 2011
0.4	9232.7	C6H4(C2H2(CC(C4H4))) (g) + 2 CH2CH2 (g) → 3 C6H6 (g)	Δ_rH°(0 K) = -56.78 ± 6 kJ/mol	Dorofeeva 2022, est unc
0.4	2268.11	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 1071.92 ± 0.10 kJ/mol	Thorpe 2021
0.4	2228.1	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.560 ± 0.055 (×1.509) kJ/mol	Prosen 1944, note CO2b

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [C6H6]+ (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
100.0	Benzene	C6H6 (g)	100.68	83.17	± 0.21	kJ/mol	78.1118 ± 0.0048	71-43-2*0
99.8	Benzene	C6H6 (cr,l)	50.77	49.23	± 0.21	kJ/mol	78.1118 ± 0.0048	71-43-2*500
52.5	Phenide	[C6H5]- (g)	244.25	230.83	± 0.38	kJ/mol	77.1044 ± 0.0048	30922-78-2*0
45.9	Fluorobenzene	C6H5F (g)	-96.05	-111.73	± 0.39	kJ/mol	96.1023 ± 0.0048	462-06-6*0
45.8	Fluorobenzene cation	[C6H5F]+ (g)	791.92	776.90	± 0.39	kJ/mol	96.1018 ± 0.0048	34468-25-2*0
45.7	Fluorobenzene	C6H5F (cr,l)	-148.77	-146.36	± 0.39	kJ/mol	96.1023 ± 0.0048	462-06-6*500
44.5	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.673	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
38.4	Carbon dioxide	CO2 (g)	-393.111	-393.478	± 0.015	kJ/mol	44.00950 ± 0.00100	124-38-9*0
38.0	Carbon dioxide cation	[CO2]+ (g)	936.089	936.924	± 0.017	kJ/mol	44.00895 ± 0.00100	12181-61-2*0
36.1	Succinic acid	(CH2C(O)OH)2 (cr,l)	-918.50	-940.23	± 0.12	kJ/mol	118.0880 ± 0.0034	110-15-6*500

Most Influential reactions involving [C6H6]+ (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
0.972	6864.1	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74556.575 ± 0.050 cm-1	Neuhauser 1997
0.030	6896.3	[C6H6]+ (g) → [C6H5]+ (g) + H (g)	Δ_rH°(0 K) = 3.90 ± 0.05 eV	Troe 2006
0.011	6864.4	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74556.1 ± 0.3 (×1.542) cm-1	Dietrich 1996, Neuhauser 1997
0.007	6896.1	[C6H6]+ (g) → [C6H5]+ (g) + H (g)	Δ_rH°(0 K) = 3.88 ± 0.10 eV	Klippenstein 1993, Klippenstein 1997, Neusser 1989
0.007	6864.5	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74556.0 ± 0.5 (×1.139) cm-1	Nemeth 1993
0.002	6864.8	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74556.3 ± 1.0 cm-1	Goode 1997
0.002	6864.6	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74556.5 ± 1.0 cm-1	Lindner 1993a, Nemeth 1993, est unc
0.002	6864.7	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74555.5 ± 0.5 (×2.134) cm-1	Krause 1992
0.001	6896.2	[C6H6]+ (g) → [C6H5]+ (g) + H (g)	Δ_rH°(0 K) = 3.697 ± 0.20 eV	Klippenstein 1997, note unc4
0.001	6871.5	[C6H6]+ (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 1092.98 ± 1.60 kcal/mol	Ruscic CBS-n
0.001	6871.2	[C6H6]+ (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 1090.93 ± 1.84 kcal/mol	Ruscic G3
0.001	6864.2	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74555.0 ± 0.4 (×3.914) cm-1	Chewter 1987
0.000	6871.4	[C6H6]+ (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 1088.96 ± 2.16 (×1.756) kcal/mol	Ruscic CBS-n
0.000	7385.1	C6H5F (g) + [C6H6]+ (g) → [C6H5F]+ (g) + C6H6 (g)	Δ_rG°(350 K) = -0.24 ± 0.5 kcal/mol	Lias 1978, 3rd Law, est unc
0.000	7385.2	C6H5F (g) + [C6H6]+ (g) → [C6H5F]+ (g) + C6H6 (g)	Δ_rH°(350 K) = -1.29 ± 0.5 kcal/mol	Lias 1978, 2nd Law, est unc
0.000	7385.3	C6H5F (g) + [C6H6]+ (g) → [C6H5F]+ (g) + C6H6 (g)	Δ_rH°(350 K) = -1.20 ± 0.5 kcal/mol	Lias 1978, 2nd Law, est unc
0.000	6864.11	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74553 ± 4 cm-1	Burrill 2004, Johnson 2002a, Johnson 2002
0.000	6864.10	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74551 ± 5 (×1.114) cm-1	Kwon 2003
0.000	6864.9	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 74573.0 ± 2.0 (×8.354) cm-1	Grubb 1984
0.000	6865.1	C6H6 (g) → [C6H6]+ (g)	Δ_rH°(0 K) = 9.241 ± 0.001 (×2.89) eV	Asbrink 1970

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
5		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]
6		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 [5] and Ruscic and Bross[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.