Chemical Properties of 7,7'-bis(Cycloheptatrienyl) (CAS 39473-62-6)

InChI

InChI=1S/C14H14/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14/h1-14H

InChI Key

DMVKBMNNLFFZBY-UHFFFAOYSA-N

Formula

C14H14

SMILES

C1=CC=CC(C2C=CC=CC=C2)C=C1

Molecular Weight¹

182.26

CAS

39473-62-6

Other Names

• Bitropenyl
• Heptafulvalene, dihydro-
• 7,7'-Ditropyl
• 7,7'-Bicycloheptatrienyl
• Bicycloheptatrienyl
• Bi-2,4,6-cycloheptatrien-1-yl

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	380.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.82	kJ/mol	Joback Calculated Property
IE	[8.20; 8.62]	eV
IE	8.20	eV	NIST
IE	8.62	eV	NIST
logPoct/wat	3.583		Crippen Calculated Property
McVol	160.600	ml/mol	McGowan Calculated Property
Tfus	334.00 ± 1.50	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[177.61; 527.51]	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			-1.04610e+02
Coefficient B			1.22280e+00
Coefficient C			-7.30680e-04
Coefficient D			1.40000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.61	J/mol×K	273.00	Calculated Property
Cp,gas	242.74	J/mol×K	353.78	Calculated Property
Cp,gas	300.27	J/mol×K	434.56	Calculated Property
Cp,gas	350.65	J/mol×K	515.33	Calculated Property
Cp,gas	394.32	J/mol×K	596.11	Calculated Property
Cp,gas	431.73	J/mol×K	676.89	Calculated Property
Cp,gas	463.30	J/mol×K	757.67	Calculated Property
Cp,gas	489.50	J/mol×K	838.44	Calculated Property
Cp,gas	510.75	J/mol×K	919.22	Calculated Property
Cp,gas	527.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011818; 0.0001365]	Pa×s	[334.00; 572.81]	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			-1.19185e+01
Coefficient B			1.72940e+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.			334.00
Temperature range, max.			572.81
η	0.0011818	Pa×s	334.00	Calculated Property
η	0.0008073	Pa×s	360.53	Calculated Property
η	0.0005811	Pa×s	387.07	Calculated Property
η	0.0004363	Pa×s	413.60	Calculated Property
η	0.0003391	Pa×s	440.14	Calculated Property
η	0.0002712	Pa×s	466.67	Calculated Property
η	0.0002222	Pa×s	493.21	Calculated Property
η	0.0001857	Pa×s	519.74	Calculated Property
η	0.0001580	Pa×s	546.28	Calculated Property
η	0.0001365	Pa×s	572.81	Calculated Property

Similar Compounds

Find more compounds similar to 7,7'-bis(Cycloheptatrienyl).

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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