Chemical Properties of Bullvalene (CAS 1005-51-2)


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InChI Key
Molecular Weight1

Physical Properties

Property Value Unit Source
Δcsolid -5626.50 ± 3.00 kJ/mol NIST
Δf 285.64 kJ/mol Joback Calculated Property
Δfgas 334.10 ± 3.30 kJ/mol NIST
Δfsolid 262.30 ± 3.30 kJ/mol NIST
Δfus 18.70 kJ/mol Joback Calculated Property
Δsub 71.83 kJ/mol NIST
Δsub 71.80 kJ/mol NIST
Δsub 71.80 kJ/mol NIST
Δvap 38.33 kJ/mol Joback Calculated Property
IE 8.13 eV NIST
IE 8.05 eV NIST
logPoct/wat 2.161 Crippen Calculated Property
Pc 3509.58 kPa Joback Calculated Property
gas 337.10 ± 2.40 J/mol×K NIST
gas 336.60 ± 1.00 J/mol×K NIST
solid,1 bar 174.66 J/mol×K NIST
Tboil 445.50 K Joback Calculated Property
Tc 665.95 K Joback Calculated Property
Tfus 250.80 K Joback Calculated Property
Ttriple 366.50 ± 0.10 K NIST
Vc 0.415 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 228.17 J/mol×K 445.5 Joback Calculated Property
Cp,solid 190.38 J/mol×K 298.15 NIST
η 0.0009809 Pa×s 445.5 Joback Calculated Property
ΔfusH 15.25 kJ/mol 366.5 NIST
ΔfusH 15.25 kJ/mol 366.5 NIST
ΔfusH 15.25 kJ/mol 366.5 NIST
ΔfusS 41.61 J/mol×K 366.5 NIST

Molecular Descriptors

Joback and Reid Groups
>CH- (ring) 4
=CH- (ring) 6

Similar Compounds

TRICYCLO[,8)]DECA-3,6-DIENE. 1,2-Bis(3-cyclohexenyl)ethylene. Bicyclo[3.2.1]octa-2,6-diene. trans Bicyclo[6.1.0]nona-2,4,6-triene. 6-[(Z)-1-butenyl]-1,4-cycloheptadiene. Cyclohexene, 3-(1-heptenyl)-4-(1,3-nonadienyl)-. (E,Z,Z)-1,5,9-Cyclododecatriene, 3-methyl. 3-Ethyl-1,5-octadiene. 3-Ethyl-1,5-octadiene, isomer 2. (Z)-3-Ethyl-1,5-octadiene. 3-Ethyl-1,5-octadiene, isomer. (E)-3-Ethyl-1,5-octadiene. 3-Ethyl-1,5-octadiene, isomer 1. 2a,4a,6a,6b-Tetrahydrocyclopenta[cd]pentalene. Bicyclo[4.4.1]undeca-1,3,5,8-tetralene.

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