Chemical Properties of Avenaciolide, 1-dihydro-6-[2-(3-bromophenyl)ethyl]-4-demethylene

InChI

InChI=1S/C14H15BrO4/c15-11-3-1-2-10(8-11)4-5-12-6-7-13(16)18-9-14(17)19-12/h1-3,8,12H,4-7,9H2/t12-/m1/s1

InChI Key

LOOMUFOPWHDJNZ-GFCCVEGCSA-N

Formula

C14H15BrO4

SMILES

O=C1CCC(CCc2cccc(Br)c2)OC(=O)CO1

Molecular Weight¹

327.17

• 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	[266.10; 626.84]	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			-2.57980e+01
Coefficient B			1.26530e+00
Coefficient C			-7.57960e-04
Coefficient D			1.45300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	266.10	J/mol×K	273.00	Calculated Property
Cp,gas	333.41	J/mol×K	353.78	Calculated Property
Cp,gas	392.84	J/mol×K	434.56	Calculated Property
Cp,gas	444.85	J/mol×K	515.33	Calculated Property
Cp,gas	489.90	J/mol×K	596.11	Calculated Property
Cp,gas	528.45	J/mol×K	676.89	Calculated Property
Cp,gas	560.96	J/mol×K	757.67	Calculated Property
Cp,gas	587.89	J/mol×K	838.44	Calculated Property
Cp,gas	609.70	J/mol×K	919.22	Calculated Property
Cp,gas	626.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013890; 0.0002171]	Pa×s	[445.36; 683.51]	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			-1.19065e+01
Coefficient B			2.37259e+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.			445.36
Temperature range, max.			683.51
η	0.0013890	Pa×s	445.36	Calculated Property
η	0.0010303	Pa×s	471.82	Calculated Property
η	0.0007888	Pa×s	498.28	Calculated Property
η	0.0006204	Pa×s	524.74	Calculated Property
η	0.0004994	Pa×s	551.20	Calculated Property
η	0.0004100	Pa×s	577.67	Calculated Property
η	0.0003425	Pa×s	604.13	Calculated Property
η	0.0002905	Pa×s	630.59	Calculated Property
η	0.0002496	Pa×s	657.05	Calculated Property
η	0.0002171	Pa×s	683.51	Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 1-dihydro-6-[2-(3-bromophenyl)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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