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

InChI

InChI=1S/C16H13F3O4/c1-8-12-11(22-15(21)13(12)23-14(8)20)7-4-9-2-5-10(6-3-9)16(17,18)19/h2-3,5-6,11-13H,1,4,7H2/t11-,12-,13-/m1/s1

InChI Key

YWLLMCGXMXJIBR-JHJVBQTASA-N

Formula

C16H13F3O4

SMILES

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

Molecular Weight¹

326.27

• 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°	-669.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-1087.81	kJ/mol	Joback Calculated Property
ΔfusH°	39.63	kJ/mol	Joback Calculated Property
ΔvapH°	67.94	kJ/mol	Joback Calculated Property
log10WS	-3.66		Crippen Calculated Property
logPoct/wat	2.661		Crippen Calculated Property
McVol	206.710	ml/mol	McGowan Calculated Property
Pc	2054.89	kPa	Joback Calculated Property
Inp	[2257.00; 2257.00]
Inp	2257.00		NIST
Inp	2257.00		NIST
Tboil	797.77	K	Joback Calculated Property
Tc	1029.51	K	Joback Calculated Property
Tfus	541.07	K	Joback Calculated Property
Vc	0.803	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[657.22; 727.45]	J/mol×K	[797.77; 1029.51]
Cp,gas	657.22	J/mol×K	797.77	Joback Calculated Property
Cp,gas	672.14	J/mol×K	836.39	Joback Calculated Property
Cp,gas	685.73	J/mol×K	875.02	Joback Calculated Property
Cp,gas	698.02	J/mol×K	913.64	Joback Calculated Property
Cp,gas	709.05	J/mol×K	952.26	Joback Calculated Property
Cp,gas	718.84	J/mol×K	990.88	Joback Calculated Property
Cp,gas	727.45	J/mol×K	1029.51	Joback Calculated Property

Similar Compounds

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

Sources

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

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