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 (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: |
|
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) | Uncertainty | Units |
---|
2522.9 | 2518.2 | ± 6.3 | kJ/mol |
|
3D Image of C60 (g) |
|
spin ON spin OFF |
|
Top contributors to the provenance of ΔfH° of C60 (g)The 12 contributors listed below account for 90.6% of the provenance of ΔfH° 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 | 21.5 | 9264.1 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40167.9 ± 12 kJ/mol | Wan 2016, est unc | 16.7 | 9264.3 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40158.0 ± 13.6 kJ/mol | Karton 2013, Dobek 2013 | 13.7 | 9264.5 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40148.6 ± 15 kJ/mol | Dobek 2013 | 13.5 | 9264.4 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40159.2 ± 15.1 kJ/mol | Bumpus 2018 | 9.5 | 9265.1 | C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)  | ΔrH°(298.15 K) = -25965 ± 20 kJ/mol | Kolesov 1996, est unc | 7.0 | 9264.2 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40159.6 ± 21 kJ/mol | Chan 2016 | 3.1 | 9265.2 | C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)  | ΔrH°(298.15 K) = -25938 ± 35 kJ/mol | Beckhaus 1994, note unc, est unc | 1.2 | 9265.3 | C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)  | ΔrH°(298.15 K) = -6188.4 ± 10 (×1.297) kcal/mol | Beckhaus 1992, note unc2, est unc | 1.1 | 9265.4 | C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)  | ΔrH°(298.15 K) = -25888.0 ± 25 (×2.327) kJ/mol | Diogo 1993, note unc, est unc | 1.0 | 9265.7 | C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)  | ΔrH°(298.15 K) = -25899.1 ± 60 kJ/mol | Rojas-Aguilar 2002, est unc | 0.9 | 9265.5 | C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)  | ΔrH°(298.15 K) = -25883.5 ± 30 (×2.089) kJ/mol | Kiyobayashi 1993, note unc | 0.8 | 2268.11 | CO (g) → C (g) + O (g)  | ΔrH°(0 K) = 1071.92 ± 0.10 kJ/mol | Thorpe 2021 |
|
Top 10 species with enthalpies of formation correlated to the ΔfH° 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 | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 98.6 | Buckminsterfullerene | C60 (cr,l) | | 2327.8 | 2337.2 | ± 6.4 | kJ/mol | 720.6420 ± 0.0480 | 99685-96-8*500 | 31.2 | Carbon | C (g) | | 711.381 | 716.866 | ± 0.039 | kJ/mol | 12.01070 ± 0.00080 | 7440-44-0*0 | 31.2 | Carbon | C (g, triplet) | | 711.381 | 716.866 | ± 0.039 | kJ/mol | 12.01070 ± 0.00080 | 7440-44-0*1 | 31.2 | Carbon cation | C+ (g) | | 1797.834 | 1803.432 | ± 0.039 | kJ/mol | 12.01015 ± 0.00080 | 14067-05-1*0 | 31.2 | Carbon | C (g, quintuplet) | | 1114.944 | 1120.091 | ± 0.039 | kJ/mol | 12.01070 ± 0.00080 | 7440-44-0*3 | 31.2 | Carbon | C (g, singlet) | | 833.312 | 838.459 | ± 0.039 | kJ/mol | 12.01070 ± 0.00080 | 7440-44-0*2 | 31.2 | Carbon dication | [C]+2 (g) | | 4150.451 | 4155.597 | ± 0.039 | kJ/mol | 12.00960 ± 0.00080 | 16092-61-8*0 | 31.1 | Carbon anion | C- (g) | | 589.605 | 594.751 | ± 0.039 | kJ/mol | 12.01125 ± 0.00080 | 14337-00-9*0 | 30.7 | Methyliumylidene | [CH]+ (g) | | 1619.738 | 1623.081 | ± 0.039 | kJ/mol | 13.01809 ± 0.00080 | 24361-82-8*0 | 29.3 | Ethynylene | C2 (g, triplet) | | 827.185 | 833.890 | ± 0.082 | kJ/mol | 24.0214 ± 0.0016 | 12070-15-4*1 |
|
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 | 9266.11 | C60 (cr,l) → C60 (g)  | ΔrH°(730 K) = 176 ± 2 kJ/mol | Mathews 1991 | 0.275 | 9266.2 | C60 (cr,l) → C60 (g)  | ΔrH°(298.15 K) = 180 ± 2 kJ/mol | Schonherr 2000, as quoted by NIST WebBook | 0.248 | 9264.1 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40167.9 ± 12 kJ/mol | Wan 2016, est unc | 0.193 | 9264.3 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40158.0 ± 13.6 kJ/mol | Karton 2013, Dobek 2013 | 0.163 | 9266.5 | C60 (cr,l) → C60 (g)  | ΔrH°(298.15 K) = 181.1 ± 2.6 kJ/mol | Korobov 1994, Pankajavalli 1998 | 0.159 | 9264.5 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40148.6 ± 15 kJ/mol | Dobek 2013 | 0.157 | 9264.4 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40159.2 ± 15.1 kJ/mol | Bumpus 2018 | 0.131 | 9266.4 | C60 (cr,l) → C60 (g)  | ΔrH°(860 K) = 175.2 ± 2.9 kJ/mol | Piacente 1995 | 0.081 | 9264.2 | C60 (g) → 60 C (g)  | ΔrH°(0 K) = 40159.6 ± 21 kJ/mol | Chan 2016 | 0.068 | 9266.3 | C60 (cr,l) → C60 (g)  | ΔrH°(930 K) = 175 ± 4 kJ/mol | Gong 1999, Pankajavalli 1998 | 0.041 | 9266.8 | C60 (cr,l) → C60 (g)  | ΔrH°(700 K) = 181.4 ± 2.3 (×2.229) kJ/mol | Mathews 1992, Sai Baba 1994, Pankajavalli 1998 | 0.015 | 9266.12 | C60 (cr,l) → C60 (g)  | ΔrH°(707 K) = 167.8 ± 5.4 (×1.576) kJ/mol | Pan 1991 | 0.011 | 9266.10 | C60 (cr,l) → C60 (g)  | ΔrH°(634 K) = 180 ± 10 kJ/mol | Dai 1994 | 0.003 | 9266.7 | C60 (cr,l) → C60 (g)  | ΔrH°(773 K) = 38 ± 1 (×4) kcal/mol | Abrefah 1992, Pankajavalli 1998 | 0.003 | 9266.9 | C60 (cr,l) → C60 (g)  | ΔrH°(773 K) = 158.6 ± 4 (×4.269) kJ/mol | Mathews 1993, est unc | 0.003 | 9266.6 | C60 (cr,l) → C60 (g)  | ΔrH°(715 K) = 158 ± 3 (×6.169) kJ/mol | Popovic 1994, Pankajavalli 1998, 2nd Law | 0.002 | 9266.1 | C60 (cr,l) → C60 (g)  | ΔrH°(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 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.
|