Selected ATcT [1, 2] enthalpy of formation based on version 1.122e of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
PhenylC6H5 (g)c1cccc[c]1350.24336.89± 0.54kJ/mol77.1039 ±
0.0048		2396-01-2*0

Representative Geometry of C6H5 (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of C6H5 (g)

The 20 contributors listed below account only for 71.0% of the provenance of ΔfH° of C6H5 (g).
A total of 69 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
32.64882.1 [C6H5]- (g) → C6H5 (g) ΔrH°(0 K) = 1.096 ± 0.006 eVGunion 1992
5.04892.9 C6H5 (g) + CH4 (g) → C6H6 (g) + CH3 (g) ΔrG°(710 K) = -26.4 ± 2 kJ/molHeckmann 1996, Zhang 1989, 3rd Law, est unc
3.74880.10 C6H5 (g) → 6 C (g) + 5 H (g) ΔrH°(0 K) = 1195.15 ± 0.60 kcal/molKarton 2009a
3.24888.13 C6H6 (g) → C6H5 (g) + H (g) ΔrH°(0 K) = 111.02 ± 0.60 kcal/molKarton 2009a
2.91397.1 [NH2]- (g) → NH2 (g) ΔrH°(0 K) = 0.771 ± 0.005 eVWickham-Jones 1989
2.34879.3 C6H6 (cr,l) + 15/2 O2 (g) → 6 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -780.97 ± 0.09 kcal/molCoops 1947, Coops 1946
2.24892.10 C6H5 (g) + CH4 (g) → C6H6 (g) + CH3 (g) ΔrH°(710 K) = -30.2 ± 3 kJ/molHeckmann 1996, Zhang 1989, 2nd Law, est unc
2.01398.11 [NH2]- (g) → NH2 (g) ΔrH°(0 K) = 0.773 ± 0.006 eVFeller 2016, note unc2
1.94897.1 C6H6 (g) + [NH2]- (g) → [C6H5]- (g) + NH3 (g) ΔrG°(300 K) = -3.557 ± 0.047 kcal/molDavico 1995
1.94879.4 C6H6 (cr,l) + 15/2 O2 (g) → 6 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -780.92 ± 0.10 kcal/molGood 1969
1.94879.1 C6H6 (cr,l) + 15/2 O2 (g) → 6 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -780.98 ± 0.10 kcal/molProsen 1945a, as quoted by Cox 1970
1.44880.11 C6H5 (g) → 6 C (g) + 5 H (g) ΔrH°(0 K) = 4995.9 ± 4 kJ/molLau 2006
1.45148.1 C6H5NO (g) → C6H5 (g) + NO (g) ΔrG°(391 K) = 39.48 ± 0.5 kcal/molPark 1997, Yu 1994a, 3rd Law
1.34886.5 C6H6 (g) + Cl (g) → C6H5 (g) + HCl (g) ΔrG°(296 K) = 27.54 ± 3.87 kJ/molSokolov 1998, Alecu 2007, 3rd Law
1.34879.2 C6H6 (cr,l) + 15/2 O2 (g) → 6 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -780.96 ± 0.12 kcal/molCox 1970
1.24892.6 C6H5 (g) + CH4 (g) → C6H6 (g) + CH3 (g) ΔrH°(0 K) = -34.5 ± 4 kJ/molHemelsoet 2006
1.14886.2 C6H6 (g) + Cl (g) → C6H5 (g) + HCl (g) ΔrH°(525 K) = 36.80 ± 4.24 kJ/molAlecu 2007, Sokolov 1998, 2nd Law
1.04979.5 CH(CHCHCHCH) (g) + CH3CHCH2 (g) → C6H5 (g) + CH3CH3 (g) ΔrH°(0 K) = -6.78 ± 0.9 kcal/molRuscic W1RO
0.9118.2 1/2 O2 (g) + H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.84881.14 C6H5 (g) → [C6H5]+ (g) ΔrH°(0 K) = 8.261 ± 0.035 eVLau 2006

Top 10 species with enthalpies of formation correlated to the ΔfH° of C6H5 (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
52.0 Phenide[C6H5]- (g)c1cccc[c-]1244.38230.95± 0.39kJ/mol77.1044 ±
0.0048		30922-78-2*0
36.5 BenzeneC6H6 (g)c1ccccc1100.6283.11± 0.23kJ/mol78.1118 ±
0.0048		71-43-2*0
36.5 Benzene cation[C6H6]+ (g)c1ccc(cc1)[H+]992.50976.04± 0.23kJ/mol78.1113 ±
0.0048		34504-50-2*0
36.5 BenzeneC6H6 (cr,l)c1ccccc150.7149.17± 0.23kJ/mol78.1118 ±
0.0048		71-43-2*500
31.8 Azanide[NH2]- (g)[NH2-]114.78111.91± 0.30kJ/mol16.02317 ±
0.00016		17655-31-1*0
25.8 Phenylium[C6H5]+ (g, singlet)c1cccc[c+]11148.461135.68± 0.87kJ/mol77.1034 ±
0.0048		17333-73-2*2
25.8 Phenylium[C6H5]+ (g)c1cccc[c+]11148.461135.68± 0.87kJ/mol77.1034 ±
0.0048		17333-73-2*0
24.6 NitrosobenzeneC6H5NO (g)c1ccc(cc1)N=O215.7198.7± 1.2kJ/mol107.1100 ±
0.0048		586-96-9*0
24.2 IodobenzeneC6H5I (g)c1ccc(cc1)I177.7161.7± 1.0kJ/mol204.0084 ±
0.0048		591-50-4*0
24.2 Iodobenzene cation[C6H5I]+ (g)c1ccc(cc1)[I+]1022.71007.2± 1.0kJ/mol204.0078 ±
0.0048		38406-85-8*0

Most Influential reactions involving C6H5 (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
0.6564882.1 [C6H5]- (g) → C6H5 (g) ΔrH°(0 K) = 1.096 ± 0.006 eVGunion 1992
0.2955148.1 C6H5NO (g) → C6H5 (g) + NO (g) ΔrG°(391 K) = 39.48 ± 0.5 kcal/molPark 1997, Yu 1994a, 3rd Law
0.0714979.5 CH(CHCHCHCH) (g) + CH3CHCH2 (g) → C6H5 (g) + CH3CH3 (g) ΔrH°(0 K) = -6.78 ± 0.9 kcal/molRuscic W1RO
0.0704881.14 C6H5 (g) → [C6H5]+ (g) ΔrH°(0 K) = 8.261 ± 0.035 eVLau 2006
0.0624892.9 C6H5 (g) + CH4 (g) → C6H6 (g) + CH3 (g) ΔrG°(710 K) = -26.4 ± 2 kJ/molHeckmann 1996, Zhang 1989, 3rd Law, est unc
0.0615148.3 C6H5NO (g) → C6H5 (g) + NO (g) ΔrG°(525 K) = 33.43 ± 1.1 kcal/molPark 1997, Yu 1994a, 3rd Law
0.0585133.2 C6H5I (g) → C6H5 (g) + I (g) ΔrH°(0 K) = 66.7 ± 1.0 kcal/molKumaran 1997, est unc
0.0585133.3 C6H5I (g) → C6H5 (g) + I (g) ΔrG°(1250 K) = 27.3 ± 1.0 kcal/molKumaran 1997, 3rd Law, est unc
0.0584979.4 CH(CHCHCHCH) (g) + CH3CHCH2 (g) → C6H5 (g) + CH3CH3 (g) ΔrH°(0 K) = -6.37 ± 1.0 kcal/molRuscic CBS-n
0.0584979.2 CH(CHCHCHCH) (g) + CH3CHCH2 (g) → C6H5 (g) + CH3CH3 (g) ΔrH°(0 K) = -6.30 ± 1.0 kcal/molRuscic G4
0.0534881.12 C6H5 (g) → [C6H5]+ (g) ΔrH°(0 K) = 8.267 ± 0.040 eVRuscic W1RO
0.0504880.10 C6H5 (g) → 6 C (g) + 5 H (g) ΔrH°(0 K) = 1195.15 ± 0.60 kcal/molKarton 2009a
0.0484979.1 CH(CHCHCHCH) (g) + CH3CHCH2 (g) → C6H5 (g) + CH3CH3 (g) ΔrH°(0 K) = -5.63 ± 1.1 kcal/molRuscic G3X
0.0415133.1 C6H5I (g) → C6H5 (g) + I (g) ΔrH°(1100 K) = 281.9 ± 5 kJ/molRobaugh 1986, 2nd Law
0.0415133.5 C6H5I (g) → C6H5 (g) + I (g) ΔrG°(1350 K) = 102.2 ± 5 kJ/molHeckmann 1996, 3rd Law, est unc
0.0394888.13 C6H6 (g) → C6H5 (g) + H (g) ΔrH°(0 K) = 111.02 ± 0.60 kcal/molKarton 2009a
0.0344979.3 CH(CHCHCHCH) (g) + CH3CHCH2 (g) → C6H5 (g) + CH3CH3 (g) ΔrH°(0 K) = -5.27 ± 1.3 kcal/molRuscic CBS-n
0.0274892.10 C6H5 (g) + CH4 (g) → C6H6 (g) + CH3 (g) ΔrH°(710 K) = -30.2 ± 3 kJ/molHeckmann 1996, Zhang 1989, 2nd Law, est unc
0.0215133.6 C6H5I (g) → C6H5 (g) + I (g) ΔrH°(1350 K) = 279.2 ± 7 kJ/molHeckmann 1996, 2nd Law, est unc
0.0194880.11 C6H5 (g) → 6 C (g) + 5 H (g) ΔrH°(0 K) = 4995.9 ± 4 kJ/molLau 2006
References (for your convenience, also available in RIS and BibTex format)
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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4   L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
5   J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison,
Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate.
J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
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]
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.