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

InChI

InChI=1S/C14H13ClO4/c15-9-4-1-8(2-5-9)3-6-11-10-7-12(16)19-13(10)14(17)18-11/h1-2,4-5,10-11,13H,3,6-7H2/t10-,11-,13-/m1/s1

InChI Key

KHUCHHZOJPQGCA-NQBHXWOUSA-N

Formula

C14H13ClO4

SMILES

O=C1CC2C(CCc3ccc(Cl)cc3)OC(=O)C2O1

Molecular Weight¹

280.70

• 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°	40.14	kJ/mol	Joback Calculated Property
logPoct/wat	2.130		Crippen Calculated Property
McVol	189.760	ml/mol	McGowan Calculated Property
Inp	[2456.00; 2456.00]
Inp	2456.00		NIST
Inp	2456.00		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	[259.01; 607.10]	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			-5.00380e+01
Coefficient B			1.38710e+00
Coefficient C			-1.01096e-03
Coefficient D			2.81000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.01	J/mol×K	273.00	Calculated Property
Cp,gas	326.60	J/mol×K	353.78	Calculated Property
Cp,gas	384.88	J/mol×K	434.56	Calculated Property
Cp,gas	434.76	J/mol×K	515.33	Calculated Property
Cp,gas	477.11	J/mol×K	596.11	Calculated Property
Cp,gas	512.82	J/mol×K	676.89	Calculated Property
Cp,gas	542.79	J/mol×K	757.67	Calculated Property
Cp,gas	567.90	J/mol×K	838.44	Calculated Property
Cp,gas	589.04	J/mol×K	919.22	Calculated Property
Cp,gas	607.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030511; 0.0016372]	Pa×s	[439.74; 646.68]	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			-7.73769e+00
Coefficient B			8.55490e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			439.74
Temperature range, max.			646.68
η	0.0030511	Pa×s	439.74	Calculated Property
η	0.0027700	Pa×s	462.73	Calculated Property
η	0.0025379	Pa×s	485.73	Calculated Property
η	0.0023437	Pa×s	508.72	Calculated Property
η	0.0021793	Pa×s	531.71	Calculated Property
η	0.0020387	Pa×s	554.71	Calculated Property
η	0.0019173	Pa×s	577.70	Calculated Property
η	0.0018116	Pa×s	600.69	Calculated Property
η	0.0017190	Pa×s	623.69	Calculated Property
η	0.0016372	Pa×s	646.68	Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 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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