Chemical Properties of Buckminsterfullerene (CAS 99685-96-8)

Buckminsterfullerene

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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
InChI Key
XMWRBQBLMFGWIX-UHFFFAOYSA-N
Formula
C60
SMILES
c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c14
Molecular Weight1
720.64
CAS
99685-96-8
Sources

Physical Properties

Property Value Unit Source
BasG 827.50 kJ/mol NIST
Δcsolid [-26033.00; 25965.00] kJ/mol Show Hide
Δcsolid Outlier 25965.00 ± 12.00 kJ/mol NIST
Δcsolid -25937.00 ± 16.00 kJ/mol NIST
Δcsolid -25889.00 ± 12.00 kJ/mol NIST
Δcsolid -25884.00 ± 13.00 kJ/mol NIST
Δcsolid -25890.80 ± 5.40 kJ/mol NIST
Δcsolid -26033.00 ± 14.00 kJ/mol NIST
EA [1.62; 2.70] eV Show Hide
EA 2.68 ± 0.00 eV NIST
EA 2.68 ± 0.01 eV NIST
EA 2.69 ± 0.01 eV NIST
EA 2.67 ± 0.00 eV NIST
EA 2.65 ± 0.05 eV NIST
EA 2.47 ± 0.01 eV NIST
EA Outlier 1.62 ± 0.19 eV NIST
EA 2.70 ± 0.20 eV NIST
Δf 3296.88 kJ/mol Joback Calculated Property
Δfgas [2507.00; 2656.00] kJ/mol Show Hide
Δfgas 2589.00 kJ/mol NIST
Δfgas 2561.00 kJ/mol NIST
Δfgas 2512.00 kJ/mol NIST
Δfgas 2507.00 kJ/mol NIST
Δfgas 2514.20 kJ/mol NIST
Δfgas 2656.00 ± 25.00 kJ/mol NIST
Δfsolid [2273.00; 2422.00] kJ/mol Show Hide
Δfsolid 2355.00 ± 15.00 kJ/mol NIST
Δfsolid 2327.00 ± 17.00 kJ/mol NIST
Δfsolid 2278.00 ± 14.00 kJ/mol NIST
Δfsolid 2273.00 ± 15.00 kJ/mol NIST
Δfsolid 2280.20 kJ/mol NIST
Δfsolid 2422.00 ± 14.00 kJ/mol NIST
Δfus 142.76 kJ/mol Joback Calculated Property
Δsub [168.50; 234.00] kJ/mol Show Hide
Δsub 180.00 ± 2.00 kJ/mol NIST
Δsub 179.20 ± 3.50 kJ/mol NIST
Δsub 183.50 ± 1.00 kJ/mol NIST
Δsub 181.00 ± 2.00 kJ/mol NIST
Δsub 181.10 ± 2.60 kJ/mol NIST
Δsub 168.50 ± 1.20 kJ/mol NIST
Δsub 228.70 ± 7.30 kJ/mol NIST
Δsub 180.60 ± 1.50 kJ/mol NIST
Δsub 183.20 ± 3.50 kJ/mol NIST
Δsub 184.10 ± 3.10 kJ/mol NIST
Δsub Outlier 234.00 kJ/mol NIST
Δvap 198.84 kJ/mol Joback Calculated Property
IE [7.54; 8.10] eV Show Hide
IE 7.60 eV NIST
IE 7.80 eV NIST
IE 7.60 ± 0.50 eV NIST
IE 7.61 eV NIST
IE Outlier 8.10 ± 0.50 eV NIST
IE 7.57 ± 0.01 eV NIST
IE Outlier 8.10 ± 0.50 eV NIST
IE 7.54 ± 0.04 eV NIST
IE 7.58 ± 0.03 eV NIST
IE 7.61 ± 0.11 eV NIST
IE 7.60 ± 0.10 eV NIST
IE 7.61 ± 0.02 eV NIST
IE 7.60 ± 0.20 eV NIST
logPoct/wat 17.73 Crippen Calculated Property
Pc 1514.03 kPa Joback Calculated Property
Tboil 2058.60 K Joback Calculated Property
Tc 3046.14 K Joback Calculated Property
Tfus 2343.70 K Joback Calculated Property
Vc 1.94 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 11897.55 J/mol×K 2058.6 Joback Calculated Property
Cp,solid 536.90 J/mol×K 298.15 NIST
Cp,solid 550.00 J/mol×K 300.0 NIST
Cp,solid 556.46 J/mol×K 300.0 NIST
η 3313400337626600960.00 Pa×s 2058.6 Joback Calculated Property
ΔsubH [138.00; 181.40] kJ/mol [550.00; 860.00] Show Hide
Plot of Enthalpy of sublimation at a given temperature.
ΔsubH 138.00 ± 4.00 kJ/mol 550.0 NIST
ΔsubH 180.00 ± 10.00 kJ/mol 634.0 NIST
ΔsubH 160.00 ± 4.00 kJ/mol 673.0 NIST
ΔsubH 158.00 ± 3.00 kJ/mol 700.0 NIST
ΔsubH 181.40 ± 2.30 kJ/mol 700.0 NIST
ΔsubH 168.00 ± 5.40 kJ/mol 707.0 NIST
ΔsubH 167.80 ± 5.40 kJ/mol 720.0 NIST
ΔsubH 176.00 ± 2.00 kJ/mol 727.0 NIST
ΔsubH 158.60 kJ/mol 773.0 NIST
ΔsubH 159.00 ± 4.20 kJ/mol 773.0 NIST
ΔsubH 152.80 ± 0.10 kJ/mol 848.0 NIST
ΔsubH 175.20 ± 2.90 kJ/mol 860.0 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 60

Similar Compounds

Benzo[ghi]cyclopenta[cd]perylene. Pyracyclene. Indeno[1,7-ab]pyrene. Cyclopenta(cd)perylene. Cyclopenta[cd]pyrene. Benz[mno]aceanthrylene. Dibenzo[def,mno]cyclopenta[hi]chrysene. Benz[mno]indeno[5,6,7,1-defg]chrysene. Benzo[l]cyclopenta[cd]pyrene. Indeno[5,6,7,1-pqra]perylene. Corannulene. Benz[mno]indeno[1,7,6,5-cdef]chrysene. Cyclohept[fg]acenaphthylene. Dicyclopenta[a,j]coronene. Dibenzo[de,mn]naphthacene.

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.