Chemical Properties of Avenaciolide, 1-dihydro-6-[2-(4-methylphenyl)ethyl]-4-demethylene

InChI

InChI=1S/C15H18O4/c1-11-2-4-12(5-3-11)6-7-13-8-9-14(16)18-10-15(17)19-13/h2-5,13H,6-10H2,1H3

InChI Key

MJJDYPXFUCBUEY-UHFFFAOYSA-N

Formula

C15H18O4

SMILES

Cc1ccc(CCC2CCC(=O)OCC(=O)O2)cc1

Molecular Weight¹

262.30

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[273.32; 669.36]	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			-3.48980e+01
Coefficient B			1.32212e+00
Coefficient C			-7.40960e-04
Coefficient D			1.23100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	273.32	J/mol×K	273.00	Calculated Property
Cp,gas	345.55	J/mol×K	353.78	Calculated Property
Cp,gas	409.82	J/mol×K	434.56	Calculated Property
Cp,gas	466.51	J/mol×K	515.33	Calculated Property
Cp,gas	516.01	J/mol×K	596.11	Calculated Property
Cp,gas	558.72	J/mol×K	676.89	Calculated Property
Cp,gas	595.02	J/mol×K	757.67	Calculated Property
Cp,gas	625.30	J/mol×K	838.44	Calculated Property
Cp,gas	649.95	J/mol×K	919.22	Calculated Property
Cp,gas	669.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018180; 0.0002209]	Pa×s	[396.83; 643.50]	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			-1.18085e+01
Coefficient B			2.18197e+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.			396.83
Temperature range, max.			643.50
η	0.0018180	Pa×s	396.83	Calculated Property
η	0.0012745	Pa×s	424.24	Calculated Property
η	0.0009328	Pa×s	451.65	Calculated Property
η	0.0007075	Pa×s	479.05	Calculated Property
η	0.0005530	Pa×s	506.46	Calculated Property
η	0.0004432	Pa×s	533.87	Calculated Property
η	0.0003630	Pa×s	561.28	Calculated Property
η	0.0003029	Pa×s	588.69	Calculated Property
η	0.0002569	Pa×s	616.09	Calculated Property
η	0.0002209	Pa×s	643.50	Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 1-dihydro-6-[2-(4-methylphenyl)ethyl]-4-demethylene.

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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