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

InChI

InChI=1S/C16H16O4/c1-9-3-5-11(6-4-9)7-8-12-13-10(2)15(17)20-14(13)16(18)19-12/h3-6,12-14H,2,7-8H2,1H3/t12-,13-,14-/m0/s1

InChI Key

ZMMUVXIZTSCXCJ-MGPQQGTHSA-N

Formula

C16H16O4

SMILES

C=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccc(C)cc3)[C@H]12

Molecular Weight¹

272.30

• 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°	39.97	kJ/mol	Joback Calculated Property
logPoct/wat	1.951		Crippen Calculated Property
McVol	201.400	ml/mol	McGowan Calculated Property
Inp	[2330.00; 2330.00]
Inp	2330.00		NIST
Inp	2330.00		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	[284.54; 670.10]	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			-4.24580e+01
Coefficient B			1.45282e+00
Coefficient C			-1.00696e-03
Coefficient D			2.66700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	284.54	J/mol×K	273.00	Calculated Property
Cp,gas	357.30	J/mol×K	353.78	Calculated Property
Cp,gas	420.61	J/mol×K	434.56	Calculated Property
Cp,gas	475.31	J/mol×K	515.33	Calculated Property
Cp,gas	522.26	J/mol×K	596.11	Calculated Property
Cp,gas	562.29	J/mol×K	676.89	Calculated Property
Cp,gas	596.24	J/mol×K	757.67	Calculated Property
Cp,gas	624.97	J/mol×K	838.44	Calculated Property
Cp,gas	649.31	J/mol×K	919.22	Calculated Property
Cp,gas	670.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027733; 0.0016815]	Pa×s	[446.04; 646.38]	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			-7.50210e+00
Coefficient B			7.20070e+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.			446.04
Temperature range, max.			646.38
η	0.0027733	Pa×s	446.04	Calculated Property
η	0.0025684	Pa×s	468.30	Calculated Property
η	0.0023953	Pa×s	490.56	Calculated Property
η	0.0022474	Pa×s	512.82	Calculated Property
η	0.0021199	Pa×s	535.08	Calculated Property
η	0.0020090	Pa×s	557.34	Calculated Property
η	0.0019117	Pa×s	579.60	Calculated Property
η	0.0018259	Pa×s	601.86	Calculated Property
η	0.0017496	Pa×s	624.12	Calculated Property
η	0.0016815	Pa×s	646.38	Calculated Property

Similar Compounds

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

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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