Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Phenanthrene

Formula: C6H4(C2H2(CC(C4H4))) (g)
CAS RN: 85-01-8
ATcT ID: 85-01-8*0
SMILES: c1ccc2c(c1)ccc3c2cccc3
InChI: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
Hills Formula: C14H10

2D Image:

c1ccc2c(c1)ccc3c2cccc3
Aliases: C6H4(C2H2(CC(C4H4))); Phenanthrene; NSC 26256; Ravatite; [3]Helicene
Relative Molecular Mass: 178.2292 ± 0.0112

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
232.01203.20± 0.75kJ/mol

3D Image of C6H4(C2H2(CC(C4H4))) (g)

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Top contributors to the provenance of ΔfH° of C6H4(C2H2(CC(C4H4))) (g)

The 20 contributors listed below account only for 67.8% of the provenance of ΔfH° of C6H4(C2H2(CC(C4H4))) (g).
A total of 51 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
18.99420.1 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
13.09421.1 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(323.31 K) = 91.6 ± 0.8 kJ/molRibeiro da Silva 2006, note unc
6.89420.2 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
2.99421.7 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(298.15 K) = 21.72 ± 0.40 kcal/molMorawetz 1972, note unc
2.59421.4 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(298.15 K) = 91.6 ± 1.8 kJ/molHosseini 1995, Chikos 1998
2.22228.7 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/molHawtin 1966, note CO2e
2.19420.7 C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1685.14 ± 0.64 kcal/molFries 1935
2.09421.6 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(325 K) = 90.5 ± 2.0 kJ/molde Kruif 1980, note unc
1.99418.6 C6H4(C2H2(CC(C4H4))) (g) + 2 CH2CH2 (g) → 3 C6H6 (g) ΔrH°(0 K) = -54.9 ± 4.6 kJ/molKarton 2021
1.79420.5 C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1684.97 ± 0.70 kcal/molMagnus 1951, note unc
1.79413.2 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 (×1.682) kJ/molNagano 2001
1.79421.5 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(350 K) = 87.24 ± 2.2 kJ/molTorres-Gomez 1988, note unc
1.69415.6 C6H4(C2H2(CC(C4H4))) (g) → 14 C (g) + 10 H (g) ΔrH°(0 K) = 11890.6 ± 5.2 kJ/molKarton 2021
1.39413.1 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
1.19384.16 C6H4(C4H4) (cr,l) + 12 O2 (g) → 10 CO2 (g) + 4 H2O (cr,l) ΔrH°(298.15 K) = -1231.34 ± 0.36 kcal/molKeffler 1927, as quoted by NIST WebBook, est unc
1.19418.7 C6H4(C2H2(CC(C4H4))) (g) + 2 CH2CH2 (g) → 3 C6H6 (g) ΔrH°(0 K) = -56.78 ± 6 kJ/molDorofeeva 2022, est unc
1.19424.4 C6H5CCC6H5 (g) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(0 K) = -49.07 ± 1.3 kcal/molRuscic CBS-n
1.19424.2 C6H5CCC6H5 (g) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(0 K) = -47.85 ± 1.3 kcal/molRuscic G4
1.09419.2 C6H4(C2H2(CC(C4H4))) (g) + 18 CH4 (g) → 9 CH3CH3 (g) + 7 CH2CH2 (g) ΔrH°(0 K) = 776.95 ± 6 kJ/molDorofeeva 2022, est unc
1.09418.5 C6H4(C2H2(CC(C4H4))) (g) + 2 CH2CH2 (g) → 3 C6H6 (g) ΔrH°(0 K) = -55.7 ± 6.3 kJ/molKarton 2013

Top 10 species with enthalpies of formation correlated to the ΔfH° of C6H4(C2H2(CC(C4H4))) (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
71.5 PhenanthreneC6H4(C2H2(CC(C4H4))) (cr,l)c1ccc2c(c1)ccc3c2cccc3136.33111.05± 0.64kJ/mol178.2292 ±
0.0112		85-01-8*500
39.7 NaphthaleneC6H4(C4H4) (g)c1ccc2ccccc2c1171.17147.69± 0.54kJ/mol128.1705 ±
0.0080		91-20-3*0
39.3 Naphtalene cation[C6H4(C4H4)]+ (g)c1c(cc2ccccc2c1)[H+]956.93933.86± 0.55kJ/mol128.1700 ±
0.0080		34512-27-1*0
38.9 NaphthaleneC6H4(C4H4) (cr,l)c1ccc2ccccc2c194.7175.13± 0.55kJ/mol128.1705 ±
0.0080		91-20-3*500
37.7 AnthraceneC6H4(CH(CC(C4H4)CH)) (g)c1ccc2cc3ccccc3cc2c1255.89226.72± 0.88kJ/mol178.2292 ±
0.0112		120-12-7*0
37.0 AnthraceneC6H4(CH(CC(C4H4)CH)) (cr,l)c1ccc2cc3ccccc3cc2c1151.29125.48± 0.84kJ/mol178.2292 ±
0.0112		120-12-7*500
25.2 Carbon dioxideCO2 (g)C(=O)=O-393.111-393.477± 0.015kJ/mol44.00950 ±
0.00100		124-38-9*0
24.9 Carbon dioxide cation[CO2]+ (g)[C+](=O)=O936.089936.924± 0.017kJ/mol44.00895 ±
0.00100		12181-61-2*0
24.2 Carbonic acidC(O)(OH)2 (aq, undissoc)OC(=O)O-698.669± 0.028kJ/mol62.0248 ±
0.0012		463-79-6*1000
21.1 Benzoic acidC6H5C(O)OH (cr,l)c1ccc(cc1)C(=O)O-367.32-384.74± 0.17kJ/mol122.1213 ±
0.0056		65-85-0*500

Most Influential reactions involving C6H4(C2H2(CC(C4H4))) (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
0.4419421.1 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(323.31 K) = 91.6 ± 0.8 kJ/molRibeiro da Silva 2006, note unc
0.1019421.7 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(298.15 K) = 21.72 ± 0.40 kcal/molMorawetz 1972, note unc
0.0879421.4 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(298.15 K) = 91.6 ± 1.8 kJ/molHosseini 1995, Chikos 1998
0.0819417.5 C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g) ΔrH°(0 K) = 9.7 ± 3.6 kJ/molKarton 2013, est unc
0.0749417.2 C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g) ΔrH°(0 K) = 2.09 ± 0.90 kcal/molRuscic G4
0.0749417.1 C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g) ΔrH°(0 K) = 2.05 ± 0.90 kcal/molRuscic G3X
0.0749417.4 C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g) ΔrH°(0 K) = 2.83 ± 0.90 kcal/molRuscic CBS-n
0.0709421.6 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(325 K) = 90.5 ± 2.0 kJ/molde Kruif 1980, note unc
0.0669419.2 C6H4(C2H2(CC(C4H4))) (g) + 18 CH4 (g) → 9 CH3CH3 (g) + 7 CH2CH2 (g) ΔrH°(0 K) = 776.95 ± 6 kJ/molDorofeeva 2022, est unc
0.0609417.3 C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g) ΔrH°(0 K) = 2.73 ± 1.0 kcal/molRuscic CBS-n
0.0589421.5 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(350 K) = 87.24 ± 2.2 kJ/molTorres-Gomez 1988, note unc
0.0549424.4 C6H5CCC6H5 (g) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(0 K) = -49.07 ± 1.3 kcal/molRuscic CBS-n
0.0549424.2 C6H5CCC6H5 (g) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(0 K) = -47.85 ± 1.3 kcal/molRuscic G4
0.0499417.6 C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g) ΔrH°(0 K) = 9.5 ± 4.6 kJ/molKarton 2021
0.0479416.4 C6H4(C2H2(CC(C4H4))) (g) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(0 K) = 5.70 ± 1.0 kcal/molRuscic CBS-n
0.0479416.2 C6H4(C2H2(CC(C4H4))) (g) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(0 K) = 5.65 ± 1.0 kcal/molRuscic G4
0.0469424.1 C6H5CCC6H5 (g) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(0 K) = -47.28 ± 1.4 kcal/molRuscic G3X
0.0399416.7 C6H4(C2H2(CC(C4H4))) (g) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(0 K) = 24.0 ± 4.6 kJ/molKarton 2021
0.0399416.1 C6H4(C2H2(CC(C4H4))) (g) → C6H4(CH(CC(C4H4)CH)) (g) ΔrH°(0 K) = 5.68 ± 1.1 kcal/molRuscic G3X
0.0359424.3 C6H5CCC6H5 (g) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(0 K) = -48.07 ± 1.6 kcal/molRuscic CBS-n
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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   B. Ruscic and D. H. Bross
Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry
Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.