Buckminsterfullerene
- Formula: C60
- Molecular weight: 720.6420
- IUPAC Standard 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(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
- IUPAC Standard InChIKey: XMWRBQBLMFGWIX-UHFFFAOYSA-N
- CAS Registry Number: 99685-96-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 610. ± 30. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | 560. ± 30. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -6200. ± 30. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Constant pressure heat capacity of solid
| Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 128.3 | 298.15 | Jin, Cheng, et al., 1992 | T = 120 to 560 K.; DH |
| 131. | 300. | Matsuo, Suga, et al., 1992 | T = 13 to 300 K. Data given graphically, only. Value estimated from graph.; DH |
| 133.00 | 300. | Steele, Chirico, et al., 1992 | T = 300 to 800 K. Csat(c) = -136.9 + 2.442(T/K) - 2.56x10-4(T/K)2 - 6.5x10-7(T/K)3 J/mol*K (300 to 800 K). Value calculated from equation.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔsubH° | 45. ± 9. | kcal/mol | AVG | N/A | Average of 11 values; Individual data points |
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 36.52 ± 0.02 | 897. | GS | Pankajavalli, Mallika, et al., 1998 | Based on data from 789. to 907. K.; AC |
| 41.87 ± 0.69 | 860. | ME,TE | Piacente, Gigil, et al., 1995 | Based on data from 730. to 990. K.; AC |
| 43.0 ± 2.4 | 634. | UV | Dai, Mac Toth, et al., 1994 | Based on data from 546. to 722. K.; AC |
| 37.8 ± 0.72 | 700. | ME | Popovic, Drazic, et al., 1994 | AC |
| 43.36 ± 0.55 | 700. | MS | Sai Baba, Lakshmi Narasimhan, et al., 1994 | See also Mathews, Baba, et al., 1992.; AC |
| 37.91 | 773. | ME | Mathews, Baba, et al., 1993 | AC |
| 38.0 ± 1.0 | 673. to 873. | ME | Abrefah, Olander, et al., 1992 | AC |
| 38. ± 1. | 673. | V | Abrefah, Olander, et al., 1992, 2 | crystal phase; High level of uncertainty in the data; ALS |
| 42.1 ± 0.5 | 727. | V | Mathews, Vasudeva Rao, et al., 1991 | High level of uncertainty in the data; ALS |
| 40.1 ± 1.3 | 707. | V | Pan, Sampson, et al., 1991 | High level of uncertainty in the data; ALS |
| 40.1 ± 1.3 | 707. | ME,MS | Pan, Sampson, et al., 1991 | Based on data from 640. to 800. K.; AC |
| 33.1 ± 0.9 | 550. | V | Tokmakoff, Haynes, et al., 1991 | High level of uncertainty in the data; ALS |
Temperature of phase transition
| Ttrs (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|
| 230. | crystaline, II | crystaline, I | Atake, Tanaka, et al., 1991 | Anomaly from 160 to 260 K.; DH |
Enthalpy of phase transition
| ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 1.671 | 256. | crystaline, II | crystaline, I | Jin, Cheng, et al., 1992 | DH |
| 1.802 | 257.6 | crystaline, II | crystaline, I | Matsuo, Suga, et al., 1992 | Excess entropy at 240 and 254 K.; DH |
| 0.5019 | 260. | crystaline | crystaline | Byszewski, Diduszko, et al., 1992 | He atmosphere; DH |
| 0.143 | 260. | crystaline | crystaline | Byszewski, Diduszko, et al., 1992 | Ar atmosphere; DH |
| 1.171 | 240. | crystaline | crystaline | Byszewski, Diduszko, et al., 1992 | He atmosphere; DH |
| 1.267 | 240. | crystaline | crystaline | Byszewski, Diduszko, et al., 1992 | Ar atmosphere; DH |
| 0.2390 | 265. | crystaline | crystaline | Byszewski, Diduszko, et al., 1992 | He atmosphere; DH |
| 0.120 | 265. | crystaline | crystaline | Byszewski, Diduszko, et al., 1992 | Ar atmosphere; DH |
| 1.660 | 257. | crystaline | crystaline | Dworkin, Fabre, et al., 1991 | DH |
| 0.6477 | 257.2 | crystaline, II | crystaline, I | Dworkin, Szwarc, et al., 1991 | DH |
Entropy of phase transition
| ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 6.52 | 256. | crystaline, II | crystaline, I | Jin, Cheng, et al., 1992 | DH |
| 7.17 | 257.6 | crystaline, II | crystaline, I | Matsuo, Suga, et al., 1992 | Excess; DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Jin, Cheng, et al., 1992
Jin, Y.; Cheng, J.; Varma-Nair, M.; Liang, G.; Fu, Y.; Wunderlich, B.,
Xiang, S.-D. Mostovoy, R., and Zettl, A.K., Thermodynamic characterization of CA6A0 by DSC,
J. Phys. Chem., 1992, 96(12), 5151-5156. [all data]
Matsuo, Suga, et al., 1992
Matsuo, T.; Suga, H.; David, W.I.F.; Ibberson, R.M.; Bernier, P.; Zahab, A.; Fabre, C.; Rassat, A.; Dworkin, A.,
The heat capacity of solid C60,
Solid State Commun., 1992, 83(9), 711-715. [all data]
Steele, Chirico, et al., 1992
Steele, W.V.; Chirico, R.D.; Smith, N.K.; Billups, W.; Elmore, P.R.; Wheeler, A.E.,
Standard enthalpy of formation of buckminsterfullerene J. Phys. Chem., 1992, 45731-4733. [all data]
Pankajavalli, Mallika, et al., 1998
Pankajavalli, R.; Mallika, C.; Sreedharan, O.M.; Premila, M.; Gopalan, Padma,
Vapour pressure of C60 by a transpiration method using a horizontal thermobalance,
Thermochimica Acta, 1998, 316, 1, 101-108, https://doi.org/10.1016/S0040-6031(98)00304-9
. [all data]
Piacente, Gigil, et al., 1995
Piacente, V.; Gigil, G.; Scandala, P.; Giustini, A.,
Vapor pressure of C60 buckminsterfullerene,
J. Phys. Chem., 1995, 99, 14052-14057. [all data]
Dai, Mac Toth, et al., 1994
Dai, Sheng; Mac Toth, L.; Del Cul, G.D.; Metcalf, David H.,
Ultraviolet-visible absorption spectrum of C60 vapor and determination of the C60 vaporization enthalpy,
J. Chem. Phys., 1994, 101, 5, 4470, https://doi.org/10.1063/1.467433
. [all data]
Popovic, Drazic, et al., 1994
Popovic, Arkadij; Drazic, Goran; Marsel, Joze,
Mass spectrometric investigations of fullerenes. I. Vapour pressure over the C60/C70 binary system,
Rapid Commun. Mass Spectrom., 1994, 8, 12, 985-990, https://doi.org/10.1002/rcm.1290081216
. [all data]
Sai Baba, Lakshmi Narasimhan, et al., 1994
Sai Baba, M.; Lakshmi Narasimhan, T.S.; Balasubramanian, R.; Sivaraman, N.; Mathews, C.K.,
Studies on the thermodynamics of the fullerene C60-C70 binary system,
J. Phys. Chem., 1994, 98, 4, 1333-1340, https://doi.org/10.1021/j100055a047
. [all data]
Mathews, Baba, et al., 1992
Mathews, C.K.; Baba, M. Sai; Narasimhan, T.S. Lakshmi; Balasubramanian, R.; Sivaraman, N.; Srinivasan, T.G.; Rao, P.R. Vasudeva,
Vaporization studies on buckminsterfullerene,
J. Phys. Chem., 1992, 96, 9, 3566-3568, https://doi.org/10.1021/j100188a002
. [all data]
Mathews, Baba, et al., 1993
Mathews, C.K.; Baba, M. Sai; Lakshmi Narasimhan, T.S.; Balasubramanian, R.; Sivaraman, N.; Srinivasan, T.G.; Vasudeva Rao, P.R.,
Vapour Pressure and Enthalpy of Sublimation of C 70,
Fullerene Science and Technology, 1993, 1, 1, 101-109, https://doi.org/10.1080/15363839308015519
. [all data]
Abrefah, Olander, et al., 1992
Abrefah, J.; Olander, D.R.; Balooch, M.; Siekhaus, W.J.,
Vapor pressure of Buckminsterfullerene,
Appl. Phys. Lett., 1992, 60, 11, 1313, https://doi.org/10.1063/1.107327
. [all data]
Abrefah, Olander, et al., 1992, 2
Abrefah, J.; Olander, D.R.; Balooch, M.; Siekhaus, W.J.,
Vapor pressure of buckminsterfullerene,
Appl. Phys. Lett., 1992, 60, 1313-1314. [all data]
Mathews, Vasudeva Rao, et al., 1991
Mathews, C.K.; Vasudeva Rao, P.R.; Srinivasan, T.G.; Ganesan, V.; Sivaraman, N.; Lakshmi Narasimhan, T.S.L.; Kaliappan, I.; Chandran, K.; Dhamodaran, R.,
Preparation and characterization of buckministerfullerene and measurement of its heat of sublimation,
Curr. Sci., 1991, 61, 834-838. [all data]
Pan, Sampson, et al., 1991
Pan, C.; Sampson, M.P.; Chai, Y.; Hauge, R.H.; Margrave, J.L.,
Heats of sublimation from a polycrystalline mixture of C60 and C70,
J. Phys. Chem., 1991, 95, 2944-2946. [all data]
Tokmakoff, Haynes, et al., 1991
Tokmakoff, A.; Haynes, D.R.; George, S.M.,
Desorption kinetics of C60 multilayers from Al2O3(0001),
Chem. Phys. Lett., 1991, 186, 450-455. [all data]
Atake, Tanaka, et al., 1991
Atake, T.; Tanaka, T.; Kawaji, H.; Kikuchi, K.; Saito, K.; Suzuki, S.; Ikemoto, I.; Achiba, Y.,
Heat capacity measurements and thermodynamic studies of the new compound C60,
Physica C (Amsterdam), 1991, 185-189(Pt. 1), 427-428. [all data]
Byszewski, Diduszko, et al., 1992
Byszewski, P.; Diduszko, R.; Kowalska, E.; Fink-Fiowicki, J.; Witowski, A.,
Crystallization and phase transitions in C60,
Appl. Phys. Lett., 1992, 61(25), 2981-2983. [all data]
Dworkin, Fabre, et al., 1991
Dworkin, A.; Fabre, C.; Schutz, D.; Kriza, G.; Ceolin, R.; Szwarc, H.; Bernier, P.; Jerome, D.; Leach, S.; Rassat, A.; Hare, J.P.; Dennis, J.; Droto, H.W.; Taylor, R.; Walton, D.R.M.,
Thermodynamic characterization of the crystallinity of a solid of footballene carbon sixty-atom molecules, C.R. Acad. Sci.,
Ser., 1991, II 313(9), 1017-1021. [all data]
Dworkin, Szwarc, et al., 1991
Dworkin, A.; Szwarc, H.; Leach, S.; Hare, J.P.; Dennis, T.J.; Kroto, H.W.; Taylor, R.; Walton, D.R.M.,
Thermodynamic evidence for a phase transition in crystalline fullerene C60, C.R. l'Academie Sci.,
Ser. II Univers., 1991, 312(9), 979-982. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid Ttrs Temperature of phase transition ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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