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

InChI

InChI=1S/C15H15F3O4/c16-15(17,18)11-4-1-10(2-5-11)3-6-12-7-8-13(19)21-9-14(20)22-12/h1-2,4-5,12H,3,6-9H2/t12-/m1/s1

InChI Key

NHMLMBUQUDCMEZ-GFCCVEGCSA-N

Formula

C15H15F3O4

SMILES

O=C1CCC(CCc2ccc(C(F)(F)F)cc2)OC(=O)CO1

Molecular Weight¹

316.27

• 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°	-820.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-1222.35	kJ/mol	Joback Calculated Property
ΔfusH°	32.70	kJ/mol	Joback Calculated Property
ΔvapH°	66.46	kJ/mol	Joback Calculated Property
log10WS	-3.62		Crippen Calculated Property
logPoct/wat	2.887		Crippen Calculated Property
McVol	207.780	ml/mol	McGowan Calculated Property
Pc	2161.32	kPa	Joback Calculated Property
Inp	[2175.00; 2175.00]
Inp	2175.00		NIST
Inp	2175.00		NIST
Tboil	786.47	K	Joback Calculated Property
Tc	1026.30	K	Joback Calculated Property
Tfus	491.86	K	Joback Calculated Property
Vc	0.783	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[652.03; 725.15]	J/mol×K	[786.47; 1026.30]
Cp,gas	652.03	J/mol×K	786.47	Joback Calculated Property
Cp,gas	668.59	J/mol×K	826.44	Joback Calculated Property
Cp,gas	683.42	J/mol×K	866.41	Joback Calculated Property
Cp,gas	696.51	J/mol×K	906.38	Joback Calculated Property
Cp,gas	707.83	J/mol×K	946.36	Joback Calculated Property
Cp,gas	717.38	J/mol×K	986.33	Joback Calculated Property
Cp,gas	725.15	J/mol×K	1026.30	Joback Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 1-dihydro-6-[2-(4-trifluoromethylphenyl)ethyl]-4-demethylene.

Sources

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

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