Chemical Properties of 1,2,4,5-1',2',4',5'-[2.2.2.2]Cyclooctatetraenocyclophane (CAS 84954-89-2)

InChI

InChI=1S/C22H22/c1-2-16-6-10-20-13-19-9-5-15(1)17-3-4-18(16)8-12-22(20)14-21(19)11-7-17/h1-4,13-14H,5-12H2/b2-1-,4-3-,15-1-,16-2-,17-3+,17-15-,18-4+,18-16-

InChI Key

PNGMPACZUFTVCX-JBVUJCTDSA-N

Formula

C22H22

SMILES

C1=CC2=C3C=CC4=C1CCc1cc(c(cc1CC4)CC3)CC2

Molecular Weight¹

286.41

CAS

84954-89-2

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

Physical Properties

Cheméo can also estimate 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	[284.49; 788.75]	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			-1.65010e+02
Coefficient B			2.04560e+00
Coefficient C			-1.60084e-03
Coefficient D			5.09000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	284.49	J/mol×K	273.00	Calculated Property
Cp,gas	380.86	J/mol×K	353.78	Calculated Property
Cp,gas	463.39	J/mol×K	434.56	Calculated Property
Cp,gas	533.68	J/mol×K	515.33	Calculated Property
Cp,gas	593.36	J/mol×K	596.11	Calculated Property
Cp,gas	644.02	J/mol×K	676.89	Calculated Property
Cp,gas	687.28	J/mol×K	757.67	Calculated Property
Cp,gas	724.75	J/mol×K	838.44	Calculated Property
Cp,gas	758.04	J/mol×K	919.22	Calculated Property
Cp,gas	788.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022485; 0.0009794]	Pa×s	[529.44; 759.09]	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			-8.84455e+00
Coefficient B			1.45440e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			529.44
Temperature range, max.			759.09
η	0.0022485	Pa×s	529.44	Calculated Property
η	0.0019817	Pa×s	554.96	Calculated Property
η	0.0017661	Pa×s	580.47	Calculated Property
η	0.0015892	Pa×s	605.99	Calculated Property
η	0.0014424	Pa×s	631.50	Calculated Property
η	0.0013190	Pa×s	657.02	Calculated Property
η	0.0012142	Pa×s	682.54	Calculated Property
η	0.0011244	Pa×s	708.05	Calculated Property
η	0.0010469	Pa×s	733.57	Calculated Property
η	0.0009794	Pa×s	759.09	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,4,5-1',2',4',5'-[2.2.2.2]Cyclooctatetraenocyclophane.

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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