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]

Buckminsterfullerene

Formula: C60 (g)

CAS RN: 99685-96-8

ATcT ID: 99685-96-8*0

SMILES: c12c3c4c5c1c6c7c8c2c9c1c3c2c3c4c4c%10c5c5c6c6c7c7c%11c8c9c8c9c1c2c1c

InChI: InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(

InChIKey: XMWRBQBLMFGWIX-UHFFFAOYSA-N

Hills Formula: C60

2D Image:

c12c3c4c5c1c6c7c8c2c9c1c3c2c3c4c4c%10c5c5c6c6c7c7c%11c8c9c8c9c1c2c1c

Aliases: C60; Buckminsterfullerene; [60]Fullerene; [5,6]Fullerene-C60-Ih; Buckyball; Carbon; Follene-60; Footballene; Soccerballene; Fullerene; Fullerene-60; Fullerene-C60; Icosahedral C60; Nano-C60; Nanom Purple; Nanom Purple N 60S; Nanom Purple ST; Nanom Purple ST-A; Nanom Purple SU; Tris-PC61BOE; XFC 01; [5,6]Fullerene C60

Relative Molecular Mass: 720.6420 ± 0.0480

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
2524.7	2520.0	± 6.5	kJ/mol

3D Image of C60 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of C60 (g)

The 15 contributors listed below account for 90.0% of the provenance of Δ_fH° of C60 (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
20.9	7958.1	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40167.9 ± 12 kJ/mol	Wan 2016, est unc
16.3	7958.3	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40158.0 ± 13.6 kJ/mol	Karton 2013, Dobek 2013
13.3	7958.5	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40148.6 ± 15 kJ/mol	Dobek 2013
13.2	7958.4	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40159.2 ± 15.1 kJ/mol	Bumpus 2018
9.9	7959.1	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25965 ± 20 kJ/mol	Kolesov 1996, est unc
6.8	7958.2	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40159.6 ± 21 kJ/mol	Chan 2016
3.2	7959.2	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25938 ± 35 kJ/mol	Beckhaus 1994, note unc, est unc
1.2	7959.3	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -6188.4 ± 10 (×1.325) kcal/mol	Beckhaus 1992, note unc2, est unc
1.0	7959.4	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25888.0 ± 25 (×2.43) kJ/mol	Diogo 1993, note unc, est unc
0.9	7959.5	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25883.5 ± 30 (×2.181) kJ/mol	Kiyobayashi 1993, note unc
0.8	2149.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
0.7	2245.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.5	7959.6	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -26032.3 ± 30 (×2.828) kJ/mol	Steele 1992, est unc
0.4	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
0.3	2101.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e

Top 10 species with enthalpies of formation correlated to the Δ_fH° of C60 (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
98.6	Buckminsterfullerene	C60 (cr,l)	2329.6	2339.0	± 6.5	kJ/mol	720.6420 ± 0.0480	99685-96-8*500
35.2	Carbon cation	C+ (g)	1797.857	1803.455	± 0.044	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
35.2	Carbon	C (g, quintuplet)	1114.967	1120.114	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
35.2	Carbon	C (g, singlet)	833.335	838.482	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
35.2	Carbon	C (g, triplet)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
35.2	Carbon	C (g)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
35.2	Carbon dication	[C]+2 (g)	4150.474	4155.620	± 0.044	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
35.1	Carbon anion	C- (g)	589.628	594.774	± 0.044	kJ/mol	12.01125 ± 0.00080	14337-00-9*0
33.5	Ethynylene	C2 (g)	820.005	828.470	± 0.092	kJ/mol	24.0214 ± 0.0016	12070-15-4*0
33.5	Ethynylene	C2 (g, singlet)	820.005	826.577	± 0.092	kJ/mol	24.0214 ± 0.0016	12070-15-4*2

Most Influential reactions involving C60 (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
0.275	7960.2	C60 (cr,l) → C60 (g)	Δ_rH°(298.15 K) = 180 ± 2 kJ/mol	Schonherr 2000, as quoted by NIST WebBook
0.275	7960.11	C60 (cr,l) → C60 (g)	Δ_rH°(730 K) = 176 ± 2 kJ/mol	Mathews 1991
0.251	7958.1	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40167.9 ± 12 kJ/mol	Wan 2016, est unc
0.195	7958.3	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40158.0 ± 13.6 kJ/mol	Karton 2013, Dobek 2013
0.163	7960.5	C60 (cr,l) → C60 (g)	Δ_rH°(298.15 K) = 181.1 ± 2.6 kJ/mol	Korobov 1994, Pankajavalli 1998
0.161	7958.5	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40148.6 ± 15 kJ/mol	Dobek 2013
0.158	7958.4	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40159.2 ± 15.1 kJ/mol	Bumpus 2018
0.131	7960.4	C60 (cr,l) → C60 (g)	Δ_rH°(860 K) = 175.2 ± 2.9 kJ/mol	Piacente 1995
0.082	7958.2	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40159.6 ± 21 kJ/mol	Chan 2016
0.068	7960.3	C60 (cr,l) → C60 (g)	Δ_rH°(930 K) = 175 ± 4 kJ/mol	Gong 1999, Pankajavalli 1998
0.042	7960.8	C60 (cr,l) → C60 (g)	Δ_rH°(700 K) = 181.4 ± 2.3 (×2.229) kJ/mol	Mathews 1992, Sai Baba 1994, Pankajavalli 1998
0.015	7960.12	C60 (cr,l) → C60 (g)	Δ_rH°(707 K) = 167.8 ± 5.4 (×1.576) kJ/mol	Pan 1991
0.011	7960.10	C60 (cr,l) → C60 (g)	Δ_rH°(634 K) = 180 ± 10 kJ/mol	Dai 1994
0.003	7960.7	C60 (cr,l) → C60 (g)	Δ_rH°(773 K) = 38 ± 1 (×4) kcal/mol	Abrefah 1992, Pankajavalli 1998
0.003	7960.9	C60 (cr,l) → C60 (g)	Δ_rH°(773 K) = 158.6 ± 4 (×4.269) kJ/mol	Mathews 1993, est unc
0.003	7960.6	C60 (cr,l) → C60 (g)	Δ_rH°(715 K) = 158 ± 3 (×6.169) kJ/mol	Popovic 1994, Pankajavalli 1998, 2nd Law
0.002	7960.1	C60 (cr,l) → C60 (g)	Δ_rH°(897 K) = 152.8 ± 1.0 (×20.3) kJ/mol	Pankajavalli 1998, note unc3

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.