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

InChI

InChI=1S/C15H13ClO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)7-4-9-2-5-10(16)6-3-9/h2-3,5-6,11-13H,1,4,7H2/t11-,12-,13-/m0/s1

InChI Key

LXDFYHFZEWWMOA-JHJVBQTASA-N

Formula

C15H13ClO4

SMILES

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

Molecular Weight¹

292.72

• 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).
• 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, 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	[276.73; 626.78]	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			-2.86580e+01
Coefficient B			1.36460e+00
Coefficient C			-9.72960e-04
Coefficient D			2.63800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.73	J/mol×K	273.00	Calculated Property
Cp,gas	344.01	J/mol×K	353.78	Calculated Property
Cp,gas	402.25	J/mol×K	434.56	Calculated Property
Cp,gas	452.28	J/mol×K	515.33	Calculated Property
Cp,gas	494.94	J/mol×K	596.11	Calculated Property
Cp,gas	531.05	J/mol×K	676.89	Calculated Property
Cp,gas	561.46	J/mol×K	757.67	Calculated Property
Cp,gas	586.99	J/mol×K	838.44	Calculated Property
Cp,gas	608.49	J/mol×K	919.22	Calculated Property
Cp,gas	626.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0029999; 0.0018027]	Pa×s	[464.69; 660.88]	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			-7.52479e+00
Coefficient B			7.97230e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			464.69
Temperature range, max.			660.88
η	0.0029999	Pa×s	464.69	Calculated Property
η	0.0027779	Pa×s	486.49	Calculated Property
η	0.0025894	Pa×s	508.29	Calculated Property
η	0.0024277	Pa×s	530.09	Calculated Property
η	0.0022876	Pa×s	551.89	Calculated Property
η	0.0021655	Pa×s	573.68	Calculated Property
η	0.0020581	Pa×s	595.48	Calculated Property
η	0.0019630	Pa×s	617.28	Calculated Property
η	0.0018784	Pa×s	639.08	Calculated Property
η	0.0018027	Pa×s	660.88	Calculated Property

Similar Compounds

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