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].

Anthracene

Formula: C6H4(CH(CC(C4H4)CH)) (cr,l)
CAS RN: 120-12-7
ATcT ID: 120-12-7*500
SMILES: c1ccc2cc3ccccc3cc2c1
InChI: InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
InChIKey: MWPLVEDNUUSJAV-UHFFFAOYSA-N
Hills Formula: C14H10

2D Image:

c1ccc2cc3ccccc3cc2c1
Aliases: C6H4(CH(CC(C4H4)CH)); Anthracene; Anthracin; Green Oil; NSC 7958; Paranaphthalene; Tetra Olive N2G
Relative Molecular Mass: 178.2292 ± 0.0112

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
150.67124.87± 0.88kJ/mol

Top contributors to the provenance of ΔfH° of C6H4(CH(CC(C4H4)CH)) (cr,l)

The 20 contributors listed below account only for 73.9% of the provenance of ΔfH° of C6H4(CH(CC(C4H4)CH)) (cr,l).
A total of 41 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
15.18979.1 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -7062.6 ± 2.1 kJ/molRibeiro da Silva 2007
13.88988.1 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l) ΔrH°(298.15 K) = -3.11 ± 0.4 kcal/molColeman 1966, est unc
11.18979.2 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -7065.0 ± 1.1 (×2.229) kJ/molNagano 2001
4.78986.1 C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -7048.5 ± 0.9 kJ/molNagano 2002
3.88979.13 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1687.10 ± 1.0 kcal/molBeckers 1931, est unc
2.88979.4 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1689.15 ± 0.41 (×2.828) kcal/molColeman 1966
2.48979.3 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -7063.65 ± 5.28 kJ/molMetzger 1983
2.28988.2 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l) ΔrH°(298.15 K) = -3.0 ± 1.0 kcal/molBender 1952, est unc
1.98977.6 C6H4(CH(CC(C4H4)CH)) (g) → 14 C (g) + 10 H (g) ΔrH°(0 K) = 11866.6 ± 5.2 kJ/molKarton 2021, Karton 2012a
1.78986.2 C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -7048.1 ± 1.5 kJ/molSteele 1990
1.68979.6 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1688.3 ± 1.5 kcal/molBender 1952, est unc
1.62214.7 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/molHawtin 1966, note CO2e
1.48982.2 C6H4(C2H2(CC(C4H4))) (g) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(0 K) = 5.65 ± 1.0 kcal/molRuscic G4
1.48982.4 C6H4(C2H2(CC(C4H4))) (g) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(0 K) = 5.70 ± 1.0 kcal/molRuscic CBS-n
1.38978.4 C6H4(CH(CC(C4H4)CH)) (g) + C6H6 (g) → 2 C6H4(C4H4) (g) ΔrH°(0 K) = -2.87 ± 0.90 kcal/molRuscic CBS-n
1.38978.2 C6H4(CH(CC(C4H4)CH)) (g) + C6H6 (g) → 2 C6H4(C4H4) (g) ΔrH°(0 K) = -3.55 ± 0.90 kcal/molRuscic G4
1.38978.1 C6H4(CH(CC(C4H4)CH)) (g) + C6H6 (g) → 2 C6H4(C4H4) (g) ΔrH°(0 K) = -3.63 ± 0.90 kcal/molRuscic G3X
1.28979.12 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1686.3 ± 1.0 (×1.719) kcal/molBurriel 1931, as quoted by NIST WebBook, est unc
1.28982.7 C6H4(C2H2(CC(C4H4))) (g) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(0 K) = 24.0 ± 4.6 kJ/molKarton 2021
1.28982.1 C6H4(C2H2(CC(C4H4))) (g) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(0 K) = 5.68 ± 1.1 kcal/molRuscic G3X

Top 10 species with enthalpies of formation correlated to the ΔfH° of C6H4(CH(CC(C4H4)CH)) (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
86.6 AnthraceneC6H4(CH(CC(C4H4)CH)) (g)c1ccc2cc3ccccc3cc2c1256.05227.03± 0.92kJ/mol178.2292 ±
0.0112		120-12-7*0
39.2 PhenanthreneC6H4(C2H2(CC(C4H4))) (cr,l)c1ccc2c(c1)ccc3c2cccc3136.31111.03± 0.64kJ/mol178.2292 ±
0.0112		85-01-8*500
38.0 PhenanthreneC6H4(C2H2(CC(C4H4))) (g)c1ccc2c(c1)ccc3c2cccc3232.02203.21± 0.75kJ/mol178.2292 ±
0.0112		85-01-8*0
35.5 NaphthaleneC6H4(C4H4) (g)c1ccc2ccccc2c1171.21147.73± 0.55kJ/mol128.1705 ±
0.0080		91-20-3*0
35.1 Naphtalene cation[C6H4(C4H4)]+ (g)c1c(cc2ccccc2c1)[H+]956.97933.89± 0.55kJ/mol128.1700 ±
0.0080		34512-27-1*0
34.7 NaphthaleneC6H4(C4H4) (cr,l)c1ccc2ccccc2c194.7575.16± 0.55kJ/mol128.1705 ±
0.0080		91-20-3*500
21.5 Carbon dioxideCO2 (g)C(=O)=O-393.111-393.477± 0.015kJ/mol44.00950 ±
0.00100		124-38-9*0
21.2 Carbon dioxide cation[CO2]+ (g)[C+](=O)=O936.090936.924± 0.017kJ/mol44.00895 ±
0.00100		12181-61-2*0
20.4 Carbonic acidC(O)(OH)2 (aq, undissoc)OC(=O)O-698.670± 0.028kJ/mol62.0248 ±
0.0012		463-79-6*1000
17.9 Benzoic acidC6H5C(O)OH (cr,l)c1ccc(cc1)C(=O)O-367.33-384.74± 0.17kJ/mol122.1213 ±
0.0056		65-85-0*500

Most Influential reactions involving C6H4(CH(CC(C4H4)CH)) (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
0.3578980.10 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(392.5 K) = 23.826 ± 0.186 kcal/molMalaspina 1973, 2nd Law
0.2618988.1 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l) ΔrH°(298.15 K) = -3.11 ± 0.4 kcal/molColeman 1966, est unc
0.1618979.1 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -7062.6 ± 2.1 kJ/molRibeiro da Silva 2007
0.1188979.2 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -7065.0 ± 1.1 (×2.229) kJ/molNagano 2001
0.0778980.4 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(350.4 K) = 99.0 ± 0.8 (×2.089) kJ/molRibeiro da Silva 2006, note unc
0.0748980.5 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(298.15 K) = 100.8 ± 1.7 kJ/molSantos 2004
0.0638980.11 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(392.5 K) = 24.148 ± 0.110 (×4) kcal/molMalaspina 1973, 2nd Law
0.0548980.9 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(349 K) = 100.6 ± 2.0 kJ/molde Kruif 1980, note unc
0.0498980.15 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(346.2 K) = 24.3 ± 0.5 kcal/molBradley 1953b, est unc
0.0498980.14 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(388 K) = 24.1 ± 0.5 kcal/molKlochov 1958, Malaspina 1973, Roux 2008, est unc
0.0458980.12 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(350.7 K) = 23.54 ± 0.5 (×1.044) kcal/molKelley 1964, est unc
0.0418988.2 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l) ΔrH°(298.15 K) = -3.0 ± 1.0 kcal/molBender 1952, est unc
0.0408979.13 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1687.10 ± 1.0 kcal/molBeckers 1931, est unc
0.0398980.13 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(338 K) = 24.7 ± 0.5 (×1.114) kcal/molHoyer 1958, Roux 2008
0.0328980.8 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(338 K) = 102.6 ± 2.6 kJ/molHansen 1986, Roux 2008
0.0308979.4 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1689.15 ± 0.41 (×2.828) kcal/molColeman 1966
0.0278980.6 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(340.5 K) = 100.0 ± 2.8 kJ/molOja 1998
0.0258979.3 C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -7063.65 ± 5.28 kJ/molMetzger 1983
0.0228988.5 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l) ΔrH°(298.15 K) = -4.65 ± 0.6 (×2.278) kcal/molFries 1935, as quoted by Cox 1970, est unc
0.0198980.3 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(335 K) = 98.51 ± 3.32 kJ/molGoldfarb 2008
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 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. 1.156 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.