Chemical Properties of 2-Methyl[2.2]paracyclophane

InChI

InChI=1S/C17H18/c1-13-12-16-7-6-14-2-4-15(5-3-14)8-10-17(13)11-9-16/h2-5,9,11-12H,6-8,10H2,1H3

InChI Key

PCWILLLONPHNNY-UHFFFAOYSA-N

Formula

C17H18

SMILES

Cc1cc2ccc1CCc1ccc(cc1)CC2

Molecular Weight¹

222.33

• 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	176.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.67	kJ/mol	Joback Calculated Property
IE	[7.60; 7.90]	eV
IE	7.60	eV	NIST
IE	7.90 ± 0.05	eV	NIST
logPoct/wat	3.879		Crippen Calculated Property
McVol	192.010	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	[228.66; 625.06]	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			-9.87800e+01
Coefficient B			1.45032e+00
Coefficient C			-9.91480e-04
Coefficient D			2.65000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	228.66	J/mol×K	273.00	Calculated Property
Cp,gas	301.95	J/mol×K	353.78	Calculated Property
Cp,gas	365.98	J/mol×K	434.56	Calculated Property
Cp,gas	421.58	J/mol×K	515.33	Calculated Property
Cp,gas	469.59	J/mol×K	596.11	Calculated Property
Cp,gas	510.84	J/mol×K	676.89	Calculated Property
Cp,gas	546.17	J/mol×K	757.67	Calculated Property
Cp,gas	576.43	J/mol×K	838.44	Calculated Property
Cp,gas	602.45	J/mol×K	919.22	Calculated Property
Cp,gas	625.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014582; 0.0002412]	Pa×s	[390.41; 647.47]	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			-1.10628e+01
Coefficient B			1.76944e+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.			390.41
Temperature range, max.			647.47
η	0.0014582	Pa×s	390.41	Calculated Property
η	0.0010706	Pa×s	418.97	Calculated Property
η	0.0008176	Pa×s	447.53	Calculated Property
η	0.0006450	Pa×s	476.10	Calculated Property
η	0.0005226	Pa×s	504.66	Calculated Property
η	0.0004331	Pa×s	533.22	Calculated Property
η	0.0003659	Pa×s	561.78	Calculated Property
η	0.0003142	Pa×s	590.34	Calculated Property
η	0.0002736	Pa×s	618.91	Calculated Property
η	0.0002412	Pa×s	647.47	Calculated Property

Similar Compounds

Find more compounds similar to 2-Methyl[2.2]paracyclophane.

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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