Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Buckminsterfullerene

Formula: C60 (cr,l)

CAS RN: 99685-96-8

ATcT ID: 99685-96-8*500

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
2328.2	2337.7	± 6.4	kJ/mol

Top contributors to the provenance of Δ_fH° of C60 (cr,l)

The 15 contributors listed below account for 90.0% of the provenance of Δ_fH° of C60 (cr,l).

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
20.7	8725.1	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40167.9 ± 12 kJ/mol	Wan 2016, Wan 2016, est unc
16.1	8725.3	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40158.0 ± 13.6 kJ/mol	Karton 2013, Karton 2013, Dobek 2013, Dobek 2013
13.2	8725.5	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40148.6 ± 15 kJ/mol	Dobek 2013, Dobek 2013
13.0	8725.4	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40159.2 ± 15.1 kJ/mol	Bumpus 2018, Bumpus 2018
9.8	8726.1	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25965 ± 20 kJ/mol	Kolesov 1996, est unc
6.7	8725.2	C60 (g) → 60 C (g)	Δ_rH°(0 K) = 40159.6 ± 21 kJ/mol	Chan 2016
3.2	8726.2	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25938 ± 35 kJ/mol	Beckhaus 1994, note unc, est unc
1.3	8726.3	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -6188.4 ± 10 (×1.297) kcal/mol	Beckhaus 1992, note unc2, est unc
1.1	8726.4	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25888.0 ± 25 (×2.378) kJ/mol	Diogo 1993, note unc, est unc
1.0	8726.7	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25899.1 ± 60 kJ/mol	Rojas-Aguilar 2002, est unc
0.9	8726.5	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25883.5 ± 30 (×2.134) kJ/mol	Kiyobayashi 1993, note unc
0.8	2180.11	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 1071.92 ± 0.10 (×1.139) kJ/mol	Thorpe 2021
0.5	2287.1	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	8726.6	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -26032.3 ± 30 (×2.89) kJ/mol	Steele 1992, est unc
0.5	2190.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007

Top 10 species with enthalpies of formation correlated to the Δ_fH° of C60 (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
98.6	Buckminsterfullerene	C60 (g)	2523.3	2518.7	± 6.4	kJ/mol	720.6420 ± 0.0480	99685-96-8*0
32.0	Carbon cation	C+ (g)	1797.842	1803.440	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
32.0	Carbon	C (g, quintuplet)	1114.952	1120.099	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
32.0	Carbon	C (g, singlet)	833.320	838.467	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
32.0	Carbon	C (g, triplet)	711.389	716.874	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
32.0	Carbon	C (g)	711.389	716.874	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
32.0	Carbon dication	[C]+2 (g)	4150.459	4155.605	± 0.040	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
31.9	Carbon anion	C- (g)	589.613	594.759	± 0.040	kJ/mol	12.01125 ± 0.00080	14337-00-9*0
31.5	Methyliumylidene	[CH]+ (g)	1619.746	1623.090	± 0.041	kJ/mol	13.01809 ± 0.00080	24361-82-8*0
30.2	Ethynylene	C2 (g, triplet)	827.200	833.906	± 0.085	kJ/mol	24.0214 ± 0.0016	12070-15-4*1

Most Influential reactions involving C60 (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
0.275	8727.2	C60 (cr,l) → C60 (g)	Δ_rH°(298.15 K) = 180 ± 2 kJ/mol	Schonherr 2000, as quoted by NIST WebBook
0.275	8727.11	C60 (cr,l) → C60 (g)	Δ_rH°(730 K) = 176 ± 2 kJ/mol	Mathews 1991
0.163	8727.5	C60 (cr,l) → C60 (g)	Δ_rH°(298.15 K) = 181.1 ± 2.6 kJ/mol	Korobov 1994, Pankajavalli 1998
0.131	8727.4	C60 (cr,l) → C60 (g)	Δ_rH°(860 K) = 175.2 ± 2.9 kJ/mol	Piacente 1995
0.100	8726.1	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25965 ± 20 kJ/mol	Kolesov 1996, est unc
0.068	8727.3	C60 (cr,l) → C60 (g)	Δ_rH°(930 K) = 175 ± 4 kJ/mol	Gong 1999, Pankajavalli 1998
0.041	8727.8	C60 (cr,l) → C60 (g)	Δ_rH°(700 K) = 181.4 ± 2.3 (×2.229) kJ/mol	Mathews 1992, Sai Baba 1994, Pankajavalli 1998
0.032	8726.2	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25938 ± 35 kJ/mol	Beckhaus 1994, note unc, est unc
0.015	8727.12	C60 (cr,l) → C60 (g)	Δ_rH°(707 K) = 167.8 ± 5.4 (×1.576) kJ/mol	Pan 1991
0.013	8726.3	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -6188.4 ± 10 (×1.297) kcal/mol	Beckhaus 1992, note unc2, est unc
0.011	8726.4	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25888.0 ± 25 (×2.378) kJ/mol	Diogo 1993, note unc, est unc
0.011	8726.7	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25899.1 ± 60 kJ/mol	Rojas-Aguilar 2002, est unc
0.011	8727.10	C60 (cr,l) → C60 (g)	Δ_rH°(634 K) = 180 ± 10 kJ/mol	Dai 1994
0.009	8726.5	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25883.5 ± 30 (×2.134) kJ/mol	Kiyobayashi 1993, note unc
0.005	8726.6	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -26032.3 ± 30 (×2.89) kJ/mol	Steele 1992, est unc
0.003	8727.7	C60 (cr,l) → C60 (g)	Δ_rH°(773 K) = 38 ± 1 (×4) kcal/mol	Abrefah 1992, Pankajavalli 1998
0.003	8727.9	C60 (cr,l) → C60 (g)	Δ_rH°(773 K) = 158.6 ± 4 (×4.269) kJ/mol	Mathews 1993, est unc
0.003	8727.6	C60 (cr,l) → C60 (g)	Δ_rH°(715 K) = 158 ± 3 (×6.169) kJ/mol	Popovic 1994, Pankajavalli 1998, 2nd Law
0.002	8727.1	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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
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.