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

InChI

InChI=1S/C17H18O5/c1-3-20-12-6-4-5-11(9-12)7-8-13-14-10(2)16(18)22-15(14)17(19)21-13/h4-6,9,13-15H,2-3,7-8H2,1H3/t13-,14-,15-/m0/s1

InChI Key

ZFSCAQFLODEVQR-RBSFLKMASA-N

Formula

C17H18O5

SMILES

C=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3cccc(OCC)c3)[C@H]12

Molecular Weight¹

302.33

• 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°	43.75	kJ/mol	Joback Calculated Property
logPoct/wat	2.041		Crippen Calculated Property
McVol	221.360	ml/mol	McGowan Calculated Property
Inp	[2553.00; 2553.00]
Inp	2553.00		NIST
Inp	2553.00		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	[321.16; 740.19]	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			-1.78670e+01
Coefficient B			1.48462e+00
Coefficient C			-9.50360e-04
Coefficient D			2.23800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	321.16	J/mol×K	273.00	Calculated Property
Cp,gas	398.32	J/mol×K	353.78	Calculated Property
Cp,gas	466.18	J/mol×K	434.56	Calculated Property
Cp,gas	525.45	J/mol×K	515.33	Calculated Property
Cp,gas	576.83	J/mol×K	596.11	Calculated Property
Cp,gas	621.03	J/mol×K	676.89	Calculated Property
Cp,gas	658.76	J/mol×K	757.67	Calculated Property
Cp,gas	690.72	J/mol×K	838.44	Calculated Property
Cp,gas	717.63	J/mol×K	919.22	Calculated Property
Cp,gas	740.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024056; 0.0013656]	Pa×s	[479.54; 675.39]	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			-7.98249e+00
Coefficient B			9.36320e+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.			479.54
Temperature range, max.			675.39
η	0.0024056	Pa×s	479.54	Calculated Property
η	0.0022101	Pa×s	501.30	Calculated Property
η	0.0020449	Pa×s	523.06	Calculated Property
η	0.0019038	Pa×s	544.82	Calculated Property
η	0.0017822	Pa×s	566.59	Calculated Property
η	0.0016765	Pa×s	588.35	Calculated Property
η	0.0015840	Pa×s	610.11	Calculated Property
η	0.0015024	Pa×s	631.87	Calculated Property
η	0.0014301	Pa×s	653.63	Calculated Property
η	0.0013656	Pa×s	675.39	Calculated Property

Similar Compounds

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