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

InChI

InChI=1S/C16H16O4/c1-9-3-5-11(6-4-9)7-8-12-13-10(2)15(17)20-14(13)16(18)19-12/h3-6,12-14H,2,7-8H2,1H3/t12-,13-,14-/m1/s1

InChI Key

ZMMUVXIZTSCXCJ-MGPQQGTHSA-N

Formula

C16H16O4

SMILES

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

Molecular Weight¹

272.30

• 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°	-88.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-490.73	kJ/mol	Joback Calculated Property
ΔfusH°	37.81	kJ/mol	Joback Calculated Property
ΔvapH°	71.68	kJ/mol	Joback Calculated Property
log10WS	-3.03		Crippen Calculated Property
logPoct/wat	1.951		Crippen Calculated Property
McVol	201.400	ml/mol	McGowan Calculated Property
Pc	2289.32	kPa	Joback Calculated Property
Inp	[2330.00; 2330.00]
Inp	2330.00		NIST
Inp	2330.00		NIST
Tboil	803.19	K	Joback Calculated Property
Tc	1051.81	K	Joback Calculated Property
Tfus	536.88	K	Joback Calculated Property
Vc	0.760	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[632.74; 709.84]	J/mol×K	[803.19; 1051.81]
Cp,gas	632.74	J/mol×K	803.19	Joback Calculated Property
Cp,gas	649.43	J/mol×K	844.63	Joback Calculated Property
Cp,gas	664.57	J/mol×K	886.06	Joback Calculated Property
Cp,gas	678.17	J/mol×K	927.50	Joback Calculated Property
Cp,gas	690.25	J/mol×K	968.93	Joback Calculated Property
Cp,gas	700.80	J/mol×K	1010.37	Joback Calculated Property
Cp,gas	709.84	J/mol×K	1051.81	Joback Calculated Property

Similar Compounds

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

Sources

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

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