Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
2327.82337.2± 6.4kJ/mol

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

The 14 contributors listed below account for 90.1% of the provenance of ΔfH° 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
20.99264.1 C60 (g) → 60 C (g) ΔrH°(0 K) = 40167.9 ± 12 kJ/molWan 2016, est unc
16.39264.3 C60 (g) → 60 C (g) ΔrH°(0 K) = 40158.0 ± 13.6 kJ/molKarton 2013, Dobek 2013
13.39264.5 C60 (g) → 60 C (g) ΔrH°(0 K) = 40148.6 ± 15 kJ/molDobek 2013
13.29264.4 C60 (g) → 60 C (g) ΔrH°(0 K) = 40159.2 ± 15.1 kJ/molBumpus 2018
9.79265.1 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25965 ± 20 kJ/molKolesov 1996, est unc
6.89264.2 C60 (g) → 60 C (g) ΔrH°(0 K) = 40159.6 ± 21 kJ/molChan 2016
3.19265.2 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25938 ± 35 kJ/molBeckhaus 1994, note unc, est unc
1.39265.3 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -6188.4 ± 10 (×1.297) kcal/molBeckhaus 1992, note unc2, est unc
1.19265.4 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25888.0 ± 25 (×2.327) kJ/molDiogo 1993, note unc, est unc
1.09265.7 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25899.1 ± 60 kJ/molRojas-Aguilar 2002, est unc
0.99265.5 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25883.5 ± 30 (×2.089) kJ/molKiyobayashi 1993, note unc
0.82268.11 CO (g) → C (g) + O (g) ΔrH°(0 K) = 1071.92 ± 0.10 kJ/molThorpe 2021
0.52375.1 2 H2 (g) + C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
0.59265.6 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -26032.3 ± 30 (×2.89) kJ/molSteele 1992, est unc

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
98.6 BuckminsterfullereneC60 (g)c12c3c4c5c1c6c7c8c2c9c1c3c2c3c4c4c%10c5c5c6c6c7c7c%11c8c9c8c9c1c2c1c2522.92518.2± 6.3kJ/mol720.6420 ±
0.0480		99685-96-8*0
30.8 CarbonC (g, quintuplet)[C]1114.9441120.091± 0.039kJ/mol12.01070 ±
0.00080		7440-44-0*3
30.8 CarbonC (g, singlet)[C]833.312838.459± 0.039kJ/mol12.01070 ±
0.00080		7440-44-0*2
30.8 Carbon cationC+ (g)[C+]1797.8341803.432± 0.039kJ/mol12.01015 ±
0.00080		14067-05-1*0
30.8 CarbonC (g, triplet)[C]711.381716.866± 0.039kJ/mol12.01070 ±
0.00080		7440-44-0*1
30.8 CarbonC (g)[C]711.381716.866± 0.039kJ/mol12.01070 ±
0.00080		7440-44-0*0
30.8 Carbon dication[C]+2 (g)[C++]4150.4514155.597± 0.039kJ/mol12.00960 ±
0.00080		16092-61-8*0
30.7 Carbon anionC- (g)[C-]589.605594.751± 0.039kJ/mol12.01125 ±
0.00080		14337-00-9*0
30.3 Methyliumylidene[CH]+ (g)[CH+]1619.7381623.081± 0.039kJ/mol13.01809 ±
0.00080		24361-82-8*0
28.9 EthynyleneC2 (g, triplet)[C]=[C]827.185833.890± 0.082kJ/mol24.0214 ±
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
0.2759266.11 C60 (cr,l) → C60 (g) ΔrH°(730 K) = 176 ± 2 kJ/molMathews 1991
0.2759266.2 C60 (cr,l) → C60 (g) ΔrH°(298.15 K) = 180 ± 2 kJ/molSchonherr 2000, as quoted by NIST WebBook
0.1639266.5 C60 (cr,l) → C60 (g) ΔrH°(298.15 K) = 181.1 ± 2.6 kJ/molKorobov 1994, Pankajavalli 1998
0.1319266.4 C60 (cr,l) → C60 (g) ΔrH°(860 K) = 175.2 ± 2.9 kJ/molPiacente 1995
0.0999265.1 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25965 ± 20 kJ/molKolesov 1996, est unc
0.0689266.3 C60 (cr,l) → C60 (g) ΔrH°(930 K) = 175 ± 4 kJ/molGong 1999, Pankajavalli 1998
0.0419266.8 C60 (cr,l) → C60 (g) ΔrH°(700 K) = 181.4 ± 2.3 (×2.229) kJ/molMathews 1992, Sai Baba 1994, Pankajavalli 1998
0.0329265.2 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25938 ± 35 kJ/molBeckhaus 1994, note unc, est unc
0.0159266.12 C60 (cr,l) → C60 (g) ΔrH°(707 K) = 167.8 ± 5.4 (×1.576) kJ/molPan 1991
0.0139265.3 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -6188.4 ± 10 (×1.297) kcal/molBeckhaus 1992, note unc2, est unc
0.0119265.4 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25888.0 ± 25 (×2.327) kJ/molDiogo 1993, note unc, est unc
0.0119265.7 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25899.1 ± 60 kJ/molRojas-Aguilar 2002, est unc
0.0119266.10 C60 (cr,l) → C60 (g) ΔrH°(634 K) = 180 ± 10 kJ/molDai 1994
0.0109265.5 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -25883.5 ± 30 (×2.089) kJ/molKiyobayashi 1993, note unc
0.0059265.6 C60 (cr,l) + 60 O2 (g) → 60 CO2 (g) ΔrH°(298.15 K) = -26032.3 ± 30 (×2.89) kJ/molSteele 1992, est unc
0.0039266.7 C60 (cr,l) → C60 (g) ΔrH°(773 K) = 38 ± 1 (×4) kcal/molAbrefah 1992, Pankajavalli 1998
0.0039266.9 C60 (cr,l) → C60 (g) ΔrH°(773 K) = 158.6 ± 4 (×4.269) kJ/molMathews 1993, est unc
0.0039266.6 C60 (cr,l) → C60 (g) ΔrH°(715 K) = 158 ± 3 (×6.169) kJ/molPopovic 1994, Pankajavalli 1998, 2nd Law
0.0029266.1 C60 (cr,l) → C60 (g) ΔrH°(897 K) = 152.8 ± 1.0 (×20.3) kJ/molPankajavalli 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 21st 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   T. L. Nguyen et al, ongoing studies (2024)
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.