Chemical Properties of Bicyclo[3.2.1]octa-2,6-diene (CAS 4096-95-1)

InChI

InChI=1S/C8H10/c1-2-7-4-5-8(3-1)6-7/h1-2,4-5,7-8H,3,6H2

InChI Key

VTYQQMGYHHVPMX-UHFFFAOYSA-N

Formula

C8H10

SMILES

C1=CC2C=CC(C1)C2

Molecular Weight¹

106.17

CAS

4096-95-1

• 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_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	[158.00; 159.00]	kJ/mol
ΔfH°gas	158.00 ± 0.80	kJ/mol	NIST
ΔfH°gas	159.00 ± 6.30	kJ/mol	NIST
ΔfH°liquid	120.00 ± 3.00	kJ/mol	NIST
ΔfusH°	10.99	kJ/mol	Joback Calculated Property
ΔvapH°	39.00	kJ/mol	NIST
IE	8.44 ± 0.01	eV	NIST
logPoct/wat	2.139		Crippen Calculated Property
McVol	93.260	ml/mol	McGowan Calculated Property
Tboil	387.96	K	Relay (1.0) Calculated Property
Tfus	246.09	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[105.57; 332.49]	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			-9.95500e+01
Coefficient B			9.34400e-01
Coefficient C			-7.33560e-04
Coefficient D			2.31200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	105.57	J/mol×K	273.00	Calculated Property
Cp,gas	149.45	J/mol×K	353.78	Calculated Property
Cp,gas	186.95	J/mol×K	434.56	Calculated Property
Cp,gas	218.81	J/mol×K	515.33	Calculated Property
Cp,gas	245.76	J/mol×K	596.11	Calculated Property
Cp,gas	268.54	J/mol×K	676.89	Calculated Property
Cp,gas	287.87	J/mol×K	757.67	Calculated Property
Cp,gas	304.48	J/mol×K	838.44	Calculated Property
Cp,gas	319.11	J/mol×K	919.22	Calculated Property
Cp,gas	332.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007709; 0.0004013]	Pa×s	[210.28; 432.29]	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			-8.43898e+00
Coefficient B			2.67260e+02
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.			210.28
Temperature range, max.			432.29
η	0.0007709	Pa×s	210.28	Calculated Property
η	0.0006746	Pa×s	234.95	Calculated Property
η	0.0006055	Pa×s	259.62	Calculated Property
η	0.0005537	Pa×s	284.28	Calculated Property
η	0.0005137	Pa×s	308.95	Calculated Property
η	0.0004818	Pa×s	333.62	Calculated Property
η	0.0004560	Pa×s	358.29	Calculated Property
η	0.0004346	Pa×s	382.95	Calculated Property
η	0.0004166	Pa×s	407.62	Calculated Property
η	0.0004013	Pa×s	432.29	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.2.1]octa-2,6-diene.

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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