Chemical Properties of Avenaciolide, 6-[2-(3-ethoxyphenyl)ethyl]-4-demethylene

InChI

InChI=1S/C16H18O5/c1-2-19-11-5-3-4-10(8-11)6-7-13-12-9-14(17)21-15(12)16(18)20-13/h3-5,8,12-13,15H,2,6-7,9H2,1H3/t12-,13-,15-/m1/s1

InChI Key

FRNBJCMQOWSWFO-UMVBOHGHSA-N

Formula

C16H18O5

SMILES

CCOc1cccc(CCC2OC(=O)C3OC(=O)CC23)c1

Molecular Weight¹

290.31

• 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

Property	Value	Unit	Source
ΔfusH°	42.31	kJ/mol	Joback Calculated Property
logPoct/wat	1.875		Crippen Calculated Property
McVol	211.570	ml/mol	McGowan Calculated Property
Inp	[2527.00; 2527.00]
Inp	2527.00		NIST
Inp	2527.00		NIST

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	[303.44; 720.51]	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			-3.92470e+01
Coefficient B			1.50712e+00
Coefficient C			-9.88360e-04
Coefficient D			2.41000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	303.44	J/mol×K	273.00	Calculated Property
Cp,gas	380.91	J/mol×K	353.78	Calculated Property
Cp,gas	448.82	J/mol×K	434.56	Calculated Property
Cp,gas	507.93	J/mol×K	515.33	Calculated Property
Cp,gas	559.00	J/mol×K	596.11	Calculated Property
Cp,gas	602.80	J/mol×K	676.89	Calculated Property
Cp,gas	640.09	J/mol×K	757.67	Calculated Property
Cp,gas	671.63	J/mol×K	838.44	Calculated Property
Cp,gas	698.19	J/mol×K	919.22	Calculated Property
Cp,gas	720.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024635; 0.0012453]	Pa×s	[454.59; 660.56]	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			-8.19403e+00
Coefficient B			9.94580e+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.			454.59
Temperature range, max.			660.56
η	0.0024635	Pa×s	454.59	Calculated Property
η	0.0022182	Pa×s	477.48	Calculated Property
η	0.0020167	Pa×s	500.36	Calculated Property
η	0.0018487	Pa×s	523.25	Calculated Property
η	0.0017072	Pa×s	546.13	Calculated Property
η	0.0015866	Pa×s	569.02	Calculated Property
η	0.0014829	Pa×s	591.90	Calculated Property
η	0.0013930	Pa×s	614.79	Calculated Property
η	0.0013144	Pa×s	637.68	Calculated Property
η	0.0012453	Pa×s	660.56	Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 6-[2-(3-ethoxyphenyl)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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