Chemical Properties of Avenaciolide, 6-(2-phenylethyl)-4-demethylene

InChI

InChI=1S/C14H14O4/c15-12-8-10-11(17-14(16)13(10)18-12)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11-,13-/m1/s1

InChI Key

JPDNKTJUDXVCLT-NQBHXWOUSA-N

Formula

C14H14O4

SMILES

O=C1CC2C(CCc3ccccc3)OC(=O)C2O1

Molecular Weight¹

246.26

• 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°	36.34	kJ/mol	Joback Calculated Property
logPoct/wat	1.476		Crippen Calculated Property
McVol	177.520	ml/mol	McGowan Calculated Property
Inp	[2207.00; 2207.00]
Inp	2207.00		NIST
Inp	2207.00		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	[243.06; 601.87]	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			-7.72280e+01
Coefficient B			1.43980e+00
Coefficient C			-1.05760e-03
Coefficient D			2.96900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	243.06	J/mol×K	273.00	Calculated Property
Cp,gas	312.92	J/mol×K	353.78	Calculated Property
Cp,gas	373.09	J/mol×K	434.56	Calculated Property
Cp,gas	424.52	J/mol×K	515.33	Calculated Property
Cp,gas	468.13	J/mol×K	596.11	Calculated Property
Cp,gas	504.87	J/mol×K	676.89	Calculated Property
Cp,gas	535.67	J/mol×K	757.67	Calculated Property
Cp,gas	561.48	J/mol×K	838.44	Calculated Property
Cp,gas	583.24	J/mol×K	919.22	Calculated Property
Cp,gas	601.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0029749; 0.0015474]	Pa×s	[397.30; 614.18]	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			-7.66860e+00
Coefficient B			7.35430e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			397.30
Temperature range, max.			614.18
η	0.0029749	Pa×s	397.30	Calculated Property
η	0.0026761	Pa×s	421.40	Calculated Property
η	0.0024350	Pa×s	445.50	Calculated Property
η	0.0022373	Pa×s	469.59	Calculated Property
η	0.0020726	Pa×s	493.69	Calculated Property
η	0.0019338	Pa×s	517.79	Calculated Property
η	0.0018154	Pa×s	541.89	Calculated Property
η	0.0017135	Pa×s	565.98	Calculated Property
η	0.0016249	Pa×s	590.08	Calculated Property
η	0.0015474	Pa×s	614.18	Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 6-(2-phenylethyl)-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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