Chemical Properties of Tricyclo[4.2.0.02,5]octa-3,7-diene, (1«alpha»,2«beta»,5«beta»,6«alpha»)- (CAS 20380-31-8)

InChI

InChI=1S/C8H8/c1-2-6-5(1)7-3-4-8(6)7/h1-8H/t5-,6+,7+,8-

InChI Key

DUZZYQHCABHRAJ-SOSBWXJGSA-N

Formula

C8H8

SMILES

C1=CC2C1C1C=CC21

Molecular Weight¹

104.15

CAS

20380-31-8

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	333.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.50	kJ/mol	Joback Calculated Property
IE	[8.27; 8.96]	eV
IE	8.27 ± 0.10	eV	NIST
IE	8.90	eV	NIST
IE	8.96	eV	NIST
logPoct/wat	1.604		Crippen Calculated Property
McVol	82.400	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[99.07; 313.55]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.28490e+02
Coefficient B			1.08760e+00
Coefficient C			-1.03756e-03
Coefficient D			3.92000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	99.07	J/mol×K	273.00	Calculated Property
Cp,gas	143.78	J/mol×K	353.78	Calculated Property
Cp,gas	180.37	J/mol×K	434.56	Calculated Property
Cp,gas	210.09	J/mol×K	515.33	Calculated Property
Cp,gas	234.18	J/mol×K	596.11	Calculated Property
Cp,gas	253.88	J/mol×K	676.89	Calculated Property
Cp,gas	270.43	J/mol×K	757.67	Calculated Property
Cp,gas	285.06	J/mol×K	838.44	Calculated Property
Cp,gas	299.02	J/mol×K	919.22	Calculated Property
Cp,gas	313.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001005; 0.0008455]	Pa×s	[234.54; 418.49]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-4.36015e+00
Coefficient B			-1.13638e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			234.54
Temperature range, max.			418.49
η	0.0001005	Pa×s	234.54	Calculated Property
η	0.0001482	Pa×s	254.98	Calculated Property
η	0.0002063	Pa×s	275.42	Calculated Property
η	0.0002743	Pa×s	295.86	Calculated Property
η	0.0003516	Pa×s	316.30	Calculated Property
η	0.0004373	Pa×s	336.74	Calculated Property
η	0.0005305	Pa×s	357.18	Calculated Property
η	0.0006302	Pa×s	377.62	Calculated Property
η	0.0007355	Pa×s	398.05	Calculated Property
η	0.0008455	Pa×s	418.49	Calculated Property

Similar Compounds

Find more compounds similar to Tricyclo[4.2.0.02,5]octa-3,7-diene, (1«alpha»,2«beta»,5«beta»,6«alpha»)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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