Chemical Properties of 1,3,5,7-Cyclooctatetraene (CAS 629-20-9)

1,3,5,7-Cyclooctatetraene

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InChI
InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-
InChI Key
KDUIUFJBNGTBMD-BONZMOEMSA-N
Formula
C8H8
SMILES
C1=CC=CC=CC=C1
Molecular Weight1
104.15
CAS
629-20-9
Other Names
  • Cyclooctatetraene
  • UN 2358
  • [8]Annulene
Sources

Physical Properties

Property Value Unit Source
Δcliquid -4539.00 ± 3.00 kJ/mol NIST
Δcliquid -4545.92 ± 0.92 kJ/mol NIST
EA [0.55; 0.82] eV Show Hide
EA 0.57 ± 0.03 eV NIST
EA 0.55 ± 0.02 eV NIST
EA 0.65 ± 0.04 eV NIST
EA 0.58 ± 0.10 eV NIST
EA Outlier 0.82 eV NIST
EA 0.58 ± 0.04 eV NIST
Δf 144.28 kJ/mol Joback Calculated Property
Δfgas 297.60 ± 1.30 kJ/mol NIST
Δfliquid 254.50 ± 1.30 kJ/mol NIST
Δfus 7.93 kJ/mol Joback Calculated Property
Δvap 43.10 ± 0.31 kJ/mol NIST
Δvap 43.10 kJ/mol NIST
IE [7.99; 8.43] eV Show Hide
IE 8.03 eV NIST
IE 8.00 eV NIST
IE 8.21 eV NIST
IE 8.04 eV NIST
IE 7.99 ± 0.02 eV NIST
IE 8.43 eV NIST
logPoct/wat 2.225 Crippen Calculated Property
Pc 4140.93 kPa Joback Calculated Property
gas 326.80 ± 1.50 J/mol×K NIST
liquid 220.29 J/mol×K NIST
Tboil 415.70 K NIST
Tboil 416.00 ± 4.00 K NIST
Tc 640.50 K Joback Calculated Property
Tfus 265.00 ± 1.50 K NIST
Tfus 266.00 ± 3.00 K NIST
Ttriple 268.48 ± 0.01 K NIST
Vc 0.345 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 157.51 J/mol×K 411.84 Joback Calculated Property
Cp,liquid 185.18 J/mol×K 298.15 NIST
η 0.0001877 Pa×s 411.84 Joback Calculated Property
ΔfusH 11.27 kJ/mol 268.48 NIST
ΔfusH 11.25 kJ/mol 268.5 NIST
ΔfusH 11.27 kJ/mol 268.5 NIST
ΔvapH 43.90 kJ/mol 310.5 NIST
ΔfusS 41.49 J/mol×K 268.48 NIST

Molecular Descriptors

Joback and Reid Groups
=CH- (ring) 8

Similar Compounds

(E,Z)-2,4,6-octatriene. 2,4,6-octatriene. (E,E,E)-2,4,6-Octatriene. Octa-2,4,6-triene. 1,3,5-Heptatriene, (E,E)-. 1,3,5-heptatriene. (E,Z)-1,3,5-heptatriene. (Z),(Z)-2,4-Hexadiene. 2,4-Hexadiene, (E,Z)-. 1,3,5-Hexatriene, (E)-. 2,4-Hexadiene, (E,E)-. 2,4-Hexadiene. 1,3,5-Hexatriene, (Z)-. 1,3,5-Hexatriene. 2-Methyl-2,4,6-octatriene.

Find more compounds similar to 1,3,5,7-Cyclooctatetraene.

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