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

InChI

InChI=1S/C15H16O4/c1-9-2-4-10(5-3-9)6-7-12-11-8-13(16)19-14(11)15(17)18-12/h2-5,11-12,14H,6-8H2,1H3/t11-,12-,14-/m1/s1

InChI Key

JKERMARNKVNMQC-YRGRVCCFSA-N

Formula

C15H16O4

SMILES

Cc1ccc(CCC2OC(=O)C3OC(=O)CC23)cc1

Molecular Weight¹

260.29

• 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).
• 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, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[266.82; 650.42]	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			-6.38380e+01
Coefficient B			1.47532e+00
Coefficient C			-1.04496e-03
Coefficient D			2.83900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	266.82	J/mol×K	273.00	Calculated Property
Cp,gas	339.88	J/mol×K	353.78	Calculated Property
Cp,gas	403.24	J/mol×K	434.56	Calculated Property
Cp,gas	457.79	J/mol×K	515.33	Calculated Property
Cp,gas	504.43	J/mol×K	596.11	Calculated Property
Cp,gas	544.06	J/mol×K	676.89	Calculated Property
Cp,gas	577.58	J/mol×K	757.67	Calculated Property
Cp,gas	605.88	J/mol×K	838.44	Calculated Property
Cp,gas	629.86	J/mol×K	919.22	Calculated Property
Cp,gas	650.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0028233; 0.0015236]	Pa×s	[421.09; 631.99]	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			-7.71821e+00
Coefficient B			7.78330e+02
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.			421.09
Temperature range, max.			631.99
η	0.0028233	Pa×s	421.09	Calculated Property
η	0.0025612	Pa×s	444.52	Calculated Property
η	0.0023462	Pa×s	467.96	Calculated Property
η	0.0021673	Pa×s	491.39	Calculated Property
η	0.0020165	Pa×s	514.82	Calculated Property
η	0.0018881	Pa×s	538.26	Calculated Property
η	0.0017776	Pa×s	561.69	Calculated Property
η	0.0016816	Pa×s	585.12	Calculated Property
η	0.0015976	Pa×s	608.56	Calculated Property
η	0.0015236	Pa×s	631.99	Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.