Selected ATcT [1, 2] enthalpy of formation based on version 1.148 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.140 to include species relevant to a recent study of the role of atmospheric methanediol[4].

Phenanthrene

Formula: C6H4(C2H2(CC(C4H4))) (cr,l)
CAS RN: 85-01-8
ATcT ID: 85-01-8*500
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
136.31111.03± 0.64kJ/mol

Top contributors to the provenance of ΔfH° of C6H4(C2H2(CC(C4H4))) (cr,l)

The 20 contributors listed below account only for 81.7% of the provenance of ΔfH° of C6H4(C2H2(CC(C4H4))) (cr,l).
A total of 40 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
39.38841.1 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
14.18841.2 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
4.48841.7 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
3.78841.5 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
3.18843.1 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
3.02145.7 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/molHawtin 1966, note CO2e
1.68842.1 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
1.68834.1 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
1.22145.4 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.462 ± 0.038 kJ/molLewis 1965, note CO2d
1.22145.5 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.468 ± 0.038 kJ/molFraser 1952, note CO2f
1.18834.2 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
0.98841.3 C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1686.04 ± 0.30 (×4.555) kcal/molColeman 1966
0.98841.4 C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1685.3 ± 1.4 kcal/molBender 1952, est unc
0.98839.6 C6H4(C2H2(CC(C4H4))) (g) + 2 CH2CH2 (g) → 3 C6H6 (g) ΔrH°(0 K) = -54.9 ± 4.6 kJ/molKarton 2021, Karton 2021
0.82145.11 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -94.051 ± 0.011 kcal/molProsen 1944a, Cox 1970, NBS TN270, NBS Tables 1989
0.78836.6 C6H4(C2H2(CC(C4H4))) (g) → 14 C (g) + 10 H (g) ΔrH°(0 K) = 11890.6 ± 5.2 kJ/molKarton 2021, Karton 2021
0.72290.1 2 H2 (g) + C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
0.7125.2 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
0.68805.16 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
0.52145.6 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.462 ± 0.056 kJ/molHawtin 1966, note CO2e

Top 10 species with enthalpies of formation correlated to the ΔfH° of C6H4(C2H2(CC(C4H4))) (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
71.7 PhenanthreneC6H4(C2H2(CC(C4H4))) (g)c1ccc2c(c1)ccc3c2cccc3232.03203.21± 0.75kJ/mol178.2292 ±
0.0112		85-01-8*0
39.2 AnthraceneC6H4(CH(CC(C4H4)CH)) (cr,l)c1ccc2cc3ccccc3cc2c1150.68124.87± 0.88kJ/mol178.2292 ±
0.0112		120-12-7*500
38.1 AnthraceneC6H4(CH(CC(C4H4)CH)) (g)c1ccc2cc3ccccc3cc2c1256.05227.04± 0.92kJ/mol178.2292 ±
0.0112		120-12-7*0
33.7 NaphthaleneC6H4(C4H4) (g)c1ccc2ccccc2c1171.22147.74± 0.55kJ/mol128.1705 ±
0.0080		91-20-3*0
33.3 Naphtalene cation[C6H4(C4H4)]+ (g)c1c(cc2ccccc2c1)[H+]956.98933.91± 0.55kJ/mol128.1700 ±
0.0080		34512-27-1*0
33.0 NaphthaleneC6H4(C4H4) (cr,l)c1ccc2ccccc2c194.7675.17± 0.55kJ/mol128.1705 ±
0.0080		91-20-3*500
29.5 Carbon dioxideCO2 (g)C(=O)=O-393.111-393.477± 0.015kJ/mol44.00950 ±
0.00100		124-38-9*0
29.2 Carbon dioxide cation[CO2]+ (g)[C+](=O)=O936.090936.925± 0.017kJ/mol44.00895 ±
0.00100		12181-61-2*0
27.8 Carbonic acidC(O)(OH)2 (aq, undissoc)OC(=O)O-698.670± 0.028kJ/mol62.0248 ±
0.0012		463-79-6*1000
24.5 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(C2H2(CC(C4H4))) (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
0.4458841.1 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
0.4418842.1 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
0.2618843.1 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
0.1608841.2 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
0.1008842.7 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(298.15 K) = 21.72 ± 0.40 kcal/molMorawetz 1972, note unc
0.0878842.4 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(298.15 K) = 91.6 ± 1.8 kJ/molHosseini 1995, Chikos 1998
0.0708842.6 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(325 K) = 90.5 ± 2.0 kJ/molde Kruif 1980, note unc
0.0588842.5 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(350 K) = 87.24 ± 2.2 kJ/molTorres-Gomez 1988, note unc
0.0508841.7 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
0.0428841.5 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
0.0418843.2 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
0.0338842.2 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(372.36 K) = 90.34 ± 1.0 (×2.89) kJ/molRuzicka 1998, est unc
0.0228843.5 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
0.0178842.8 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(298.15 K) = 90.5 ± 4 kJ/molChickos 1988, est unc
0.0168843.3 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l) ΔrH°(298.15 K) = -4.87 ± 0.7 (×2.278) kcal/molMagnus 1951, est unc
0.0148842.3 C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g) ΔrH°(318 K) = 95.0 ± 4.4 kJ/molOja 1998
0.0118841.3 C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1686.04 ± 0.30 (×4.555) kcal/molColeman 1966
0.0108841.4 C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1685.3 ± 1.4 kcal/molBender 1952, est unc
0.0008843.6 C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l) ΔrH°(298.15 K) = -10.9 ± 2 (×3.83) kcal/molMilone 1932, as quoted by Cox 1970, est unc
0.0008841.8 C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l) ΔrH°(298.15 K) = -1675.1 ± 1.7 (×5.657) kcal/molMilone 1932, as quoted by Cox 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 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. 1.148 of the Thermochemical Network (2023); available at ATcT.anl.gov
4   T. L. Nguyen, J. Peeters, J.-F. Müller, A. Perera, D. H. Bross, B. Ruscic, and J. F. Stanton,
Methanediol from Cloud-Processed Formaldehyde is Only a Minor Source of Atmospheric Formic Acid
Natl. Acad. Sci. 120, e2304650120/1-8 (2023) [DOI: 10.1073/pnas.2304650120]
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.