Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Naphtalene cation

Formula: [C6H4(C4H4)]+ (g)

CAS RN: 34512-27-1

ATcT ID: 34512-27-1*0

SMILES: c1c(cc2ccccc2c1)[H+]

InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H/q+1

InChIKey: HQSNLLSNYLRJGR-UHFFFAOYSA-N

Hills Formula: C10H8+

2D Image:

Aliases: [C6H4(C4H4)]+; Naphtalene cation; Naphtalene ion (1+)

Relative Molecular Mass: 128.1700 ± 0.0080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
956.92	933.85	± 0.55	kJ/mol

3D Image of [C6H4(C4H4)]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [C6H4(C4H4)]+ (g)

The 20 contributors listed below account only for 62.1% of the provenance of Δ_fH° of [C6H4(C4H4)]+ (g).
A total of 64 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
10.2	9151.16	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
3.9	9151.15	C6H4(C4H4) (cr,l) + 12 O2 (g) → 10 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -1231.05 ± 0.36 (×1.61) kcal/mol	Keffler 1931, Cox 1970
3.9	9184.5	C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = 9.7 ± 3.6 kJ/mol	Karton 2013, est unc
3.5	9184.4	C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = 2.83 ± 0.90 kcal/mol	Ruscic CBS-n
3.5	9184.2	C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = 2.09 ± 0.90 kcal/mol	Ruscic G4
3.5	9184.1	C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = 2.05 ± 0.90 kcal/mol	Ruscic G3X
3.0	9179.4	C6H4(CH(CC(C4H4)CH)) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = -2.87 ± 0.90 kcal/mol	Ruscic CBS-n
3.0	9179.2	C6H4(CH(CC(C4H4)CH)) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = -3.55 ± 0.90 kcal/mol	Ruscic G4
3.0	9179.1	C6H4(CH(CC(C4H4)CH)) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = -3.63 ± 0.90 kcal/mol	Ruscic G3X
2.9	9184.3	C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = 2.73 ± 1.0 kcal/mol	Ruscic CBS-n
2.7	9187.1	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
2.5	9151.1	C6H4(C4H4) (cr,l) + 12 O2 (g) → 10 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -1232.34 ± 0.22 (×3.292) kcal/mol	Coleman 1966
2.4	9179.3	C6H4(CH(CC(C4H4)CH)) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = -2.96 ± 1.0 kcal/mol	Ruscic CBS-n
2.4	9184.6	C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = 9.5 ± 4.6 kJ/mol	Karton 2021
2.1	9151.6	C6H4(C4H4) (cr,l) + 12 O2 (g) → 10 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -5156.3 ± 1.2 (×2.709) kJ/mol	Ammar 1977, as quoted by NIST WebBook, Roux 2008
2.0	9179.5	C6H4(CH(CC(C4H4)CH)) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = -14.5 ± 4.6 kJ/mol	Karton 2021, Karton 2012a
2.0	2228.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.8	9143.1	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 65687 ± 7 cm-1	Cockett 1993
1.5	9151.7	C6H4(C4H4) (cr,l) + 12 O2 (g) → 10 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -5156.89 ± 1.60 (×2.378) kJ/mol	Speros 1960
1.4	9184.7	C6H4(C2H2(CC(C4H4))) (g) + C6H6 (g) → 2 C6H4(C4H4) (g)	Δ_rH°(0 K) = 9.53 ± 6 kJ/mol	Dorofeeva 2022, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [C6H4(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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
98.9	Naphthalene	C6H4(C4H4) (g)	171.16	147.69	± 0.55	kJ/mol	128.1705 ± 0.0080	91-20-3*0
96.6	Naphthalene	C6H4(C4H4) (cr,l)	94.71	75.12	± 0.55	kJ/mol	128.1705 ± 0.0080	91-20-3*500
47.4	1-Naphthyl anion	[C6H4(CCHCHCH)]- (g)	283.6	264.2	± 1.2	kJ/mol	127.1631 ± 0.0080	125254-29-7*0
44.5	2-Naphthyl anion	[C6H4(CHCCHCH)]- (g)	288.8	269.4	± 1.2	kJ/mol	127.1631 ± 0.0080	88760-89-8*0
43.7	1-Naphthalenyl	C6H4(CCHCHCH) (g)	418.2	398.6	± 1.3	kJ/mol	127.1626 ± 0.0080	2510-51-2*0
41.8	2-Naphthalenyl	C6H4(CHCCHCH) (g)	416.9	397.3	± 1.3	kJ/mol	127.1626 ± 0.0080	10237-50-0*0
40.0	Phenanthrene	C6H4(C2H2(CC(C4H4))) (g)	231.97	203.16	± 0.75	kJ/mol	178.2292 ± 0.0112	85-01-8*0
38.5	Anthracene	C6H4(CH(CC(C4H4)CH)) (g)	255.99	226.97	± 0.92	kJ/mol	178.2292 ± 0.0112	120-12-7*0
35.2	Anthracene	C6H4(CH(CC(C4H4)CH)) (cr,l)	150.62	124.81	± 0.88	kJ/mol	178.2292 ± 0.0112	120-12-7*500
33.3	Phenanthrene	C6H4(C2H2(CC(C4H4))) (cr,l)	136.27	110.99	± 0.64	kJ/mol	178.2292 ± 0.0112	85-01-8*500

Most Influential reactions involving [C6H4(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
0.878	9143.1	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 65687 ± 7 cm-1	Cockett 1993
0.112	9143.2	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 65665 ± 10 (×1.957) cm-1	Duncan 1981
0.006	9143.5	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 8.15 ± 0.01 eV	Yencha 1968
0.001	9143.3	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 8.12 ± 0.02 (×1.215) eV	Gotkis 1993
0.001	9143.4	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 8.12 ± 0.01 (×2.43) eV	Jochims 1992
0.000	9143.10	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 8.173 ± 0.040 eV	Ruscic W1RO
0.000	9143.7	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 8.143 ± 0.073 eV	Ruscic G4
0.000	9143.9	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 8.078 ± 0.075 eV	Ruscic CBS-n
0.000	9143.6	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 8.212 ± 0.093 eV	Ruscic G3X
0.000	9143.8	C6H4(C4H4) (g) → [C6H4(C4H4)]+ (g)	Δ_rH°(0 K) = 8.174 ± 0.099 eV	Ruscic 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 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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.