Chemical Properties of Avenaciolide, 1-dihydro-6-(2-phenylethyl)-4-demethylene

InChI

InChI=1S/C14H16O4/c15-13-9-8-12(18-14(16)10-17-13)7-6-11-4-2-1-3-5-11/h1-5,12H,6-10H2

InChI Key

HPTMZEXRPOEIKD-UHFFFAOYSA-N

Formula

C14H16O4

SMILES

O=C1CCC(CCc2ccccc2)OC(=O)CO1

Molecular Weight¹

248.28

• 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).
• 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

Property	Value	Unit	Source
ΔfusH°	30.83	kJ/mol	Joback Calculated Property
ΔvapH°	103.51	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	1.868		Crippen Calculated Property
McVol	188.380	ml/mol	McGowan Calculated Property
Inp	[2145.00; 2145.00]
Inp	2145.00		NIST
Inp	2145.00		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, 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	[249.56; 620.81]	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			-4.82880e+01
Coefficient B			1.28660e+00
Coefficient C			-7.53600e-04
Coefficient D			1.36100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.56	J/mol×K	273.00	Calculated Property
Cp,gas	318.59	J/mol×K	353.78	Calculated Property
Cp,gas	379.67	J/mol×K	434.56	Calculated Property
Cp,gas	433.23	J/mol×K	515.33	Calculated Property
Cp,gas	479.71	J/mol×K	596.11	Calculated Property
Cp,gas	519.52	J/mol×K	676.89	Calculated Property
Cp,gas	553.11	J/mol×K	757.67	Calculated Property
Cp,gas	580.90	J/mol×K	838.44	Calculated Property
Cp,gas	603.33	J/mol×K	919.22	Calculated Property
Cp,gas	620.81	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024193; 0.0002385]	Pa×s	[373.04; 625.94]	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			-1.17585e+01
Coefficient B			2.13907e+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.			373.04
Temperature range, max.			625.94
η	0.0024193	Pa×s	373.04	Calculated Property
η	0.0016190	Pa×s	401.14	Calculated Property
η	0.0011419	Pa×s	429.24	Calculated Property
η	0.0008407	Pa×s	457.34	Calculated Property
η	0.0006413	Pa×s	485.44	Calculated Property
η	0.0005039	Pa×s	513.54	Calculated Property
η	0.0004060	Pa×s	541.64	Calculated Property
η	0.0003341	Pa×s	569.74	Calculated Property
η	0.0002801	Pa×s	597.84	Calculated Property
η	0.0002385	Pa×s	625.94	Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 1-dihydro-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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