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

InChI

InChI=1S/C15H13FO4/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-/m1/s1

InChI Key

GYHSDXXIKHSDMA-JHJVBQTASA-N

Formula

C15H13FO4

SMILES

C=C1C(=O)OC2C(=O)OC(CCc3ccc(F)cc3)C12

Molecular Weight¹

276.26

• 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°	-291.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-666.20	kJ/mol	Joback Calculated Property
ΔfusH°	38.30	kJ/mol	Joback Calculated Property
ΔvapH°	68.64	kJ/mol	Joback Calculated Property
log10WS	-2.89		Crippen Calculated Property
logPoct/wat	1.781		Crippen Calculated Property
McVol	189.080	ml/mol	McGowan Calculated Property
Pc	2405.28	kPa	Joback Calculated Property
Inp	[2244.00; 2244.00]
Inp	2244.00		NIST
Inp	2244.00		NIST
Tboil	779.58	K	Joback Calculated Property
Tc	1022.75	K	Joback Calculated Property
Tfus	526.20	K	Joback Calculated Property
Vc	0.723	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[584.78; 658.56]	J/mol×K	[779.58; 1022.75]
Cp,gas	584.78	J/mol×K	779.58	Joback Calculated Property
Cp,gas	600.58	J/mol×K	820.11	Joback Calculated Property
Cp,gas	614.97	J/mol×K	860.64	Joback Calculated Property
Cp,gas	627.96	J/mol×K	901.17	Joback Calculated Property
Cp,gas	639.55	J/mol×K	941.69	Joback Calculated Property
Cp,gas	649.75	J/mol×K	982.22	Joback Calculated Property
Cp,gas	658.56	J/mol×K	1022.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 6-[2-(4-fluorophenyl)ethyl].

Sources

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

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