Chemical Properties of Avenaciolide, 6-(2-phenylethyl)-4-demethylene

InChI

InChI=1S/C14H14O4/c15-12-8-10-11(17-14(16)13(10)18-12)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11-,13-/m1/s1

InChI Key

JPDNKTJUDXVCLT-NQBHXWOUSA-N

Formula

C14H14O4

SMILES

O=C1CC2C(CCc3ccccc3)OC(=O)C2O1

Molecular Weight¹

246.26

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.5692		Relay (1.0) Calculated Property
ΔfG°	-148.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-576.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.18	kJ/mol	Joback Calculated Property
ΔvapH°	99.82	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-2.73		Relay (1.0) Calculated Property
logPoct/wat	1.476		Crippen Calculated Property
McVol	177.520	ml/mol	McGowan Calculated Property
Pc	2764.26	kPa	Joback Calculated Property
Inp	[2207.00; 2207.00]
Inp	2207.00		NIST
Inp	2207.00		NIST
Tboil	641.62	K	Relay (1.0) Calculated Property
Tc	889.17	K	Relay (1.0) Calculated Property
Tfus	381.36	K	Relay (1.0) Calculated Property
Vc	0.662	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[550.19; 632.25]	J/mol×K	[753.29; 1009.99]
Cp,gas	550.19	J/mol×K	753.29	Joback Calculated Property
Cp,gas	567.73	J/mol×K	796.07	Joback Calculated Property
Cp,gas	583.70	J/mol×K	838.86	Joback Calculated Property
Cp,gas	598.11	J/mol×K	881.64	Joback Calculated Property
Cp,gas	610.99	J/mol×K	924.42	Joback Calculated Property
Cp,gas	622.36	J/mol×K	967.21	Joback Calculated Property
Cp,gas	632.25	J/mol×K	1009.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 6-(2-phenylethyl)-4-demethylene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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