Chemical Properties of Avenaciolide, 1-dihydro-6-[2-(4-chlorophenyl)ethyl]-4-demethylene

InChI

InChI=1S/C14H15ClO4/c15-11-4-1-10(2-5-11)3-6-12-7-8-13(16)18-9-14(17)19-12/h1-2,4-5,12H,3,6-9H2/t12-/m1/s1

InChI Key

AKTUIMFOJWVISH-GFCCVEGCSA-N

Formula

C14H15ClO4

SMILES

O=C1CCC(CCc2ccc(Cl)cc2)OC(=O)CO1

Molecular Weight¹

282.72

• 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

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	[265.51; 626.04]	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			-2.10980e+01
Coefficient B			1.23390e+00
Coefficient C			-7.06960e-04
Coefficient D			1.20200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	265.51	J/mol×K	273.00	Calculated Property
Cp,gas	332.27	J/mol×K	353.78	Calculated Property
Cp,gas	391.46	J/mol×K	434.56	Calculated Property
Cp,gas	443.48	J/mol×K	515.33	Calculated Property
Cp,gas	488.69	J/mol×K	596.11	Calculated Property
Cp,gas	527.48	J/mol×K	676.89	Calculated Property
Cp,gas	560.23	J/mol×K	757.67	Calculated Property
Cp,gas	587.32	J/mol×K	838.44	Calculated Property
Cp,gas	609.13	J/mol×K	919.22	Calculated Property
Cp,gas	626.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016764; 0.0002256]	Pa×s	[415.48; 658.28]	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			-1.18285e+01
Coefficient B			2.25913e+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.			415.48
Temperature range, max.			658.28
η	0.0016764	Pa×s	415.48	Calculated Property
η	0.0012033	Pa×s	442.46	Calculated Property
η	0.0008973	Pa×s	469.44	Calculated Property
η	0.0006908	Pa×s	496.41	Calculated Property
η	0.0005464	Pa×s	523.39	Calculated Property
η	0.0004422	Pa×s	550.37	Calculated Property
η	0.0003650	Pa×s	577.35	Calculated Property
η	0.0003065	Pa×s	604.33	Calculated Property
η	0.0002613	Pa×s	631.31	Calculated Property
η	0.0002256	Pa×s	658.28	Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 1-dihydro-6-[2-(4-chlorophenyl)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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