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

InChI

InChI=1S/C14H13BrO4/c15-9-3-1-2-8(6-9)4-5-11-10-7-12(16)19-13(10)14(17)18-11/h1-3,6,10-11,13H,4-5,7H2/t10-,11-,13-/m0/s1

InChI Key

HLCOJZCLLLCBOV-NQBHXWOUSA-N

Formula

C14H13BrO4

SMILES

O=C1C[C@H]2[C@H](CCc3cccc(Br)c3)OC(=O)[C@H]2O1

Molecular Weight¹

325.16

• 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	[259.59; 607.90]	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			-5.47380e+01
Coefficient B			1.41850e+00
Coefficient C			-1.06196e-03
Coefficient D			3.06100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.59	J/mol×K	273.00	Calculated Property
Cp,gas	327.74	J/mol×K	353.78	Calculated Property
Cp,gas	386.26	J/mol×K	434.56	Calculated Property
Cp,gas	436.13	J/mol×K	515.33	Calculated Property
Cp,gas	478.32	J/mol×K	596.11	Calculated Property
Cp,gas	513.79	J/mol×K	676.89	Calculated Property
Cp,gas	543.52	J/mol×K	757.67	Calculated Property
Cp,gas	568.47	J/mol×K	838.44	Calculated Property
Cp,gas	589.61	J/mol×K	919.22	Calculated Property
Cp,gas	607.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0031782; 0.0017078]	Pa×s	[469.62; 671.88]	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			-7.81469e+00
Coefficient B			9.68950e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			469.62
Temperature range, max.			671.88
η	0.0031782	Pa×s	469.62	Calculated Property
η	0.0028924	Pa×s	492.09	Calculated Property
η	0.0026541	Pa×s	514.57	Calculated Property
η	0.0024530	Pa×s	537.04	Calculated Property
η	0.0022815	Pa×s	559.51	Calculated Property
η	0.0021339	Pa×s	581.99	Calculated Property
η	0.0020058	Pa×s	604.46	Calculated Property
η	0.0018938	Pa×s	626.93	Calculated Property
η	0.0017952	Pa×s	649.41	Calculated Property
η	0.0017078	Pa×s	671.88	Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.