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

InChI

InChI=1S/C15H13BrO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)6-5-9-3-2-4-10(16)7-9/h2-4,7,11-13H,1,5-6H2/t11-,12-,13-/m1/s1

InChI Key

PQPPZWZZPBSQJW-JHJVBQTASA-N

Formula

C15H13BrO4

SMILES

C=C1C(=O)OC2C(=O)OC(CCc3cccc(Br)c3)C12

Molecular Weight¹

337.17

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-82.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-443.76	kJ/mol	Joback Calculated Property
ΔfusH°	40.50	kJ/mol	Joback Calculated Property
ΔvapH°	75.89	kJ/mol	Joback Calculated Property
log10WS	-3.72		Crippen Calculated Property
logPoct/wat	2.405		Crippen Calculated Property
McVol	204.810	ml/mol	McGowan Calculated Property
Pc	2698.60	kPa	Joback Calculated Property
Inp	[1824.00; 1824.00]
Inp	1824.00		NIST
Inp	1824.00		NIST
Tboil	846.47	K	Joback Calculated Property
Tc	1109.02	K	Joback Calculated Property
Tfus	585.41	K	Joback Calculated Property
Vc	0.766	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[612.42; 675.32]	J/mol×K	[846.47; 1109.02]
Cp,gas	612.42	J/mol×K	846.47	Joback Calculated Property
Cp,gas	626.71	J/mol×K	890.23	Joback Calculated Property
Cp,gas	639.45	J/mol×K	933.99	Joback Calculated Property
Cp,gas	650.66	J/mol×K	977.74	Joback Calculated Property
Cp,gas	660.36	J/mol×K	1021.50	Joback Calculated Property
Cp,gas	668.57	J/mol×K	1065.26	Joback Calculated Property
Cp,gas	675.32	J/mol×K	1109.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 6-[2-(3-bromophenyl)ethyl].

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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