Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

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:

Aliases: C6H4(C2H2(CC(C4H4))); Phenanthrene; NSC 26256; Ravatite; [3]Helicene

Relative Molecular Mass: 178.2292 ± 0.0112

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
136.24	110.97	± 0.66	kJ/mol

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

The 20 contributors listed below account only for 84.3% of the provenance of Δ_fH° of C6H4(C2H2(CC(C4H4))) (cr,l).
A total of 33 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
41.4	7937.1	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -7048.5 ± 0.9 kJ/mol	Nagano 2002
14.9	7937.2	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -7048.1 ± 1.5 kJ/mol	Steele 1990
4.6	7937.7	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -1685.14 ± 0.64 kcal/mol	Fries 1935
3.9	7937.5	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -1684.97 ± 0.70 kcal/mol	Magnus 1951, note unc
3.1	7939.1	C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l)	Δ_rH°(298.15 K) = -3.11 ± 0.4 kcal/mol	Coleman 1966, est unc
2.9	2101.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.7	7930.1	C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -7062.6 ± 2.1 kJ/mol	Ribeiro da Silva 2007
1.1	2101.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d
1.1	2101.5	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.468 ± 0.038 kJ/mol	Fraser 1952, note CO2f
1.1	7930.2	C6H4(CH(CC(C4H4)CH)) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -7065.0 ± 1.1 (×2.378) kJ/mol	Nagano 2001
1.0	120.2	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
0.9	7937.3	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -1686.04 ± 0.30 (×4.655) kcal/mol	Coleman 1966
0.9	7937.4	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -1685.3 ± 1.4 kcal/mol	Bender 1952, est unc
0.9	7938.1	C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(323.31 K) = 91.6 ± 0.8 kJ/mol	Ribeiro da Silva 2006, note unc
0.8	2101.10	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
0.7	7901.16	C6H4(C4H4) (cr,l) + 12 O2 (g) → 10 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -1231.34 ± 0.36 kcal/mol	Keffler 1927, as quoted by NIST WebBook, est unc
0.6	7941.2	C6H5CCC6H5 (g) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(0 K) = -47.85 ± 1.3 kcal/mol	Ruscic G4
0.6	7941.4	C6H5CCC6H5 (g) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(0 K) = -49.07 ± 1.3 kcal/mol	Ruscic CBS-n
0.5	7935.5	C6H4(C2H2(CC(C4H4))) (g) + 2 CH2CH2 (g) → 3 C6H6 (g)	Δ_rH°(0 K) = -55.7 ± 6.3 kJ/mol	Karton 2013
0.5	2101.6	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.056 kJ/mol	Hawtin 1966, note CO2e

Top 10 species with enthalpies of formation correlated to the Δ_fH° 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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
73.3	Phenanthrene	C6H4(C2H2(CC(C4H4))) (g)	231.88	203.07	± 0.80	kJ/mol	178.2292 ± 0.0112	85-01-8*0
39.1	Anthracene	C6H4(CH(CC(C4H4)CH)) (cr,l)	150.59	124.78	± 0.92	kJ/mol	178.2292 ± 0.0112	120-12-7*500
37.5	Anthracene	C6H4(CH(CC(C4H4)CH)) (g)	255.96	226.94	± 0.98	kJ/mol	178.2292 ± 0.0112	120-12-7*0
32.5	Naphthalene	C6H4(C4H4) (g)	171.07	147.60	± 0.59	kJ/mol	128.1705 ± 0.0080	91-20-3*0
32.2	Naphthalene cation	[C6H4(C4H4)]+ (g)	956.84	933.76	± 0.60	kJ/mol	128.1700 ± 0.0080	34512-27-1*0
31.9	Naphthalene	C6H4(C4H4) (cr,l)	94.62	75.03	± 0.59	kJ/mol	128.1705 ± 0.0080	91-20-3*500
29.2	Carbon dioxide	CO2 (g)	-393.110	-393.476	± 0.015	kJ/mol	44.00950 ± 0.00100	124-38-9*0
28.9	Carbon dioxide cation	[CO2]+ (g)	936.091	936.926	± 0.017	kJ/mol	44.00895 ± 0.00100	12181-61-2*0
27.9	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.991	± 0.030	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
25.1	Benzoic acid	C6H5C(O)OH (cr,l)	-367.30	-384.72	± 0.17	kJ/mol	122.1213 ± 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
0.470	7937.1	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -7048.5 ± 0.9 kJ/mol	Nagano 2002
0.461	7938.1	C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(323.31 K) = 91.6 ± 0.8 kJ/mol	Ribeiro da Silva 2006, note unc
0.287	7939.1	C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l)	Δ_rH°(298.15 K) = -3.11 ± 0.4 kcal/mol	Coleman 1966, est unc
0.169	7937.2	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -7048.1 ± 1.5 kJ/mol	Steele 1990
0.105	7938.7	C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(298.15 K) = 21.72 ± 0.40 kcal/mol	Morawetz 1972, note unc
0.091	7938.4	C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(298.15 K) = 91.6 ± 1.8 kJ/mol	Hosseini 1995, Chikos 1998
0.073	7938.6	C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(325 K) = 90.5 ± 2.0 kJ/mol	de Kruif 1980, note unc
0.061	7938.5	C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(350 K) = 87.24 ± 2.2 kJ/mol	Torres-Gomez 1988, note unc
0.053	7937.7	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -1685.14 ± 0.64 kcal/mol	Fries 1935
0.046	7939.2	C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l)	Δ_rH°(298.15 K) = -3.0 ± 1.0 kcal/mol	Bender 1952, est unc
0.044	7937.5	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -1684.97 ± 0.70 kcal/mol	Magnus 1951, note unc
0.033	7938.2	C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(372.36 K) = 90.34 ± 1.0 (×2.954) kJ/mol	Ruzicka 1998, est unc
0.024	7939.5	C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l)	Δ_rH°(298.15 K) = -4.65 ± 0.6 (×2.278) kcal/mol	Fries 1935, as quoted by Cox 1970, est unc
0.018	7938.8	C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(298.15 K) = 90.5 ± 4 kJ/mol	Chickos 1988, est unc
0.018	7939.3	C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l)	Δ_rH°(298.15 K) = -4.87 ± 0.7 (×2.278) kcal/mol	Magnus 1951, est unc
0.015	7938.3	C6H4(C2H2(CC(C4H4))) (cr,l) → C6H4(C2H2(CC(C4H4))) (g)	Δ_rH°(318 K) = 95.0 ± 4.4 kJ/mol	Oja 1998
0.011	7937.3	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -1686.04 ± 0.30 (×4.655) kcal/mol	Coleman 1966
0.011	7937.4	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -1685.3 ± 1.4 kcal/mol	Bender 1952, est unc
0.000	7939.6	C6H4(CH(CC(C4H4)CH)) (cr,l) → C6H4(C2H2(CC(C4H4))) (cr,l)	Δ_rH°(298.15 K) = -10.9 ± 2 (×3.83) kcal/mol	Milone 1932, as quoted by Cox 1970, est unc
0.000	7937.8	C6H4(C2H2(CC(C4H4))) (cr,l) + 33/2 O2 (g) → 14 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -1675.1 ± 1.7 (×5.657) kcal/mol	Milone 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 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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.