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].

Tropylide

Formula: [CH(CHCHCHCHCHCH)]- (g)

CAS RN: 34464-18-1

ATcT ID: 34464-18-1*0

SMILES: [CH-]1C=CC=CC=C1

InChI: InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q-1

InChIKey: ZEYWWQPRSGXNSM-UHFFFAOYSA-N

Hills Formula: C7H7-

2D Image:

Aliases: [CH(CHCHCHCHCHCH)]-; Tropylide; 2,4,6-Cycloheptatrienide; 1,3,5-Cycloheptatriene anion; 1,3,5-Cycloheptatriene ion (1-); Cycloheptatrienyl anion; [cyc-C7H7]-; cyc-C7H7-

Relative Molecular Mass: 91.1310 ± 0.0056

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
261.6	245.2	± 2.0	kJ/mol

3D Image of [CH(CHCHCHCHCHCH)]- (g)

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Top contributors to the provenance of Δ_fH° of [CH(CHCHCHCHCHCH)]- (g)

The 9 contributors listed below account for 90.0% of the provenance of Δ_fH° of [CH(CHCHCHCHCHCH)]- (g).

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
18.0	6801.1	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.39 ± 0.04 eV	Gunion 1996
14.3	6807.5	[CH(CHCHCHCHCHCH)]- (g) → [C6H5CH2]- (g)	Δ_rH°(0 K) = -29.02 ± 1.2 kcal/mol	Ruscic W1RO
12.2	6807.2	[CH(CHCHCHCHCHCH)]- (g) → [C6H5CH2]- (g)	Δ_rH°(0 K) = -28.97 ± 1.3 kcal/mol	Ruscic G4
11.5	6801.5	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.383 ± 0.050 eV	Ruscic W1RO
10.5	6807.1	[CH(CHCHCHCHCHCH)]- (g) → [C6H5CH2]- (g)	Δ_rH°(0 K) = -28.97 ± 1.4 kcal/mol	Ruscic G3X
8.0	6807.3	[CH(CHCHCHCHCHCH)]- (g) → [C6H5CH2]- (g)	Δ_rH°(0 K) = -29.24 ± 1.6 kcal/mol	Ruscic CBS-n
7.7	6801.3	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.376 ± 0.061 eV	Ruscic G4
4.0	6801.2	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.388 ± 0.085 eV	Ruscic G3X
3.4	6801.4	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.294 ± 0.092 eV	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH(CHCHCHCHCHCH)]- (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
31.1	Tropyl	CH(CHCHCHCHCHCH) (g)	296.6	279.1	± 1.1	kJ/mol	91.1305 ± 0.0056	3551-27-7*0
25.2	Tropylium	[CH(CHCHCHCHCHCH)]+ (g)	899.0	879.2	± 1.1	kJ/mol	91.1299 ± 0.0056	26811-28-9*0
14.0	Benzylide	[C6H5CH2]- (g)	142.05	123.13	± 0.40	kJ/mol	91.1310 ± 0.0056	18860-15-6*0
13.5	Cyclopentadienyl	CH(CHCHCHCH) (g)	275.33	262.22	± 0.91	kJ/mol	65.0932 ± 0.0040	2143-53-5*0
13.5	Cyclopentadienylium	[CH(CHCHCHCH)]+ (g)	1088.43	1075.56	± 0.91	kJ/mol	65.0927 ± 0.0040	29661-18-5*0
11.9	Toluene	C6H5CH3 (g)	73.36	50.07	± 0.31	kJ/mol	92.1384 ± 0.0056	108-88-3*0
11.7	Toluene	C6H5CH3 (l)	19.79	12.04	± 0.31	kJ/mol	92.1384 ± 0.0056	108-88-3*500
11.7	Cyclopentadienide	[CH(CHCHCHCH)]- (g)	100.9	87.9	± 1.1	kJ/mol	65.0937 ± 0.0040	12127-83-2*0
11.3	Benzyl	C6H5CH2 (g)	230.30	211.48	± 0.55	kJ/mol	91.1305 ± 0.0056	2154-56-5*0
11.3	Benzylium	[C6H5CH2]+ (g)	929.72	910.22	± 0.55	kJ/mol	91.1299 ± 0.0056	6711-19-9*0

Most Influential reactions involving [CH(CHCHCHCHCHCH)]- (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
0.243	6801.1	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.39 ± 0.04 eV	Gunion 1996
0.155	6801.5	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.383 ± 0.050 eV	Ruscic W1RO
0.149	6807.5	[CH(CHCHCHCHCHCH)]- (g) → [C6H5CH2]- (g)	Δ_rH°(0 K) = -29.02 ± 1.2 kcal/mol	Ruscic W1RO
0.127	6807.2	[CH(CHCHCHCHCHCH)]- (g) → [C6H5CH2]- (g)	Δ_rH°(0 K) = -28.97 ± 1.3 kcal/mol	Ruscic G4
0.109	6807.1	[CH(CHCHCHCHCHCH)]- (g) → [C6H5CH2]- (g)	Δ_rH°(0 K) = -28.97 ± 1.4 kcal/mol	Ruscic G3X
0.104	6801.3	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.376 ± 0.061 eV	Ruscic G4
0.084	6807.3	[CH(CHCHCHCHCHCH)]- (g) → [C6H5CH2]- (g)	Δ_rH°(0 K) = -29.24 ± 1.6 kcal/mol	Ruscic CBS-n
0.053	6801.2	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.388 ± 0.085 eV	Ruscic G3X
0.046	6801.4	[CH(CHCHCHCHCHCH)]- (g) → CH(CHCHCHCHCHCH) (g)	Δ_rH°(0 K) = 0.294 ± 0.092 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. 1.148 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.