Chemical Properties of 1,3,5-Cycloheptatriene-7-(2,4,6-cycloheptatrien-1-ylidene)- (CAS 531-45-3)

InChI

InChI=1S/C14H12/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14/h1-12H

InChI Key

CJRANKZVJIECNW-UHFFFAOYSA-N

Formula

C14H12

SMILES

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

Molecular Weight¹

180.25

CAS

531-45-3

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[171.70; 476.81]	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			-8.01100e+01
Coefficient B			1.10080e+00
Coefficient C			-6.94680e-04
Coefficient D			1.50800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	171.70	J/mol×K	273.00	Calculated Property
Cp,gas	229.06	J/mol×K	353.78	Calculated Property
Cp,gas	279.44	J/mol×K	434.56	Calculated Property
Cp,gas	323.32	J/mol×K	515.33	Calculated Property
Cp,gas	361.18	J/mol×K	596.11	Calculated Property
Cp,gas	393.49	J/mol×K	676.89	Calculated Property
Cp,gas	420.73	J/mol×K	757.67	Calculated Property
Cp,gas	443.38	J/mol×K	838.44	Calculated Property
Cp,gas	461.91	J/mol×K	919.22	Calculated Property
Cp,gas	476.81	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005658; 0.0001044]	Pa×s	[395.00; 589.04]	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			-1.26077e+01
Coefficient B			2.02650e+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.			395.00
Temperature range, max.			589.04
η	0.0005658	Pa×s	395.00	Calculated Property
η	0.0004339	Pa×s	416.56	Calculated Property
η	0.0003415	Pa×s	438.12	Calculated Property
η	0.0002749	Pa×s	459.68	Calculated Property
η	0.0002256	Pa×s	481.24	Calculated Property
η	0.0001883	Pa×s	502.80	Calculated Property
η	0.0001596	Pa×s	524.36	Calculated Property
η	0.0001370	Pa×s	545.92	Calculated Property
η	0.0001190	Pa×s	567.48	Calculated Property
η	0.0001044	Pa×s	589.04	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5-Cycloheptatriene-7-(2,4,6-cycloheptatrien-1-ylidene)-.

Sources

• 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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