Chemical Properties of Avenaciolide, 6-[2-(3-chlorophenyl)ethyl]

InChI

InChI=1S/C15H13ClO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)6-5-9-3-2-4-10(16)7-9/h2-4,7,11-13H,1,5-6H2/t11-,12-,13-/m1/s1

InChI Key

RCOZASDTHXDCID-JHJVBQTASA-N

Formula

C15H13ClO4

SMILES

C=C1C(=O)OC2C(=O)OC(CCc3cccc(Cl)c3)C12

Molecular Weight¹

292.71

• 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	0.5852		Relay (... Calculated Property
ΔfG°	-108.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-551.13	kJ/mol	Relay (... Calculated Property
ΔfusH°	39.41	kJ/mol	Joback Calculated Property
ΔvapH°	105.28	kJ/mol	Relay (... Calculated Property
IE	9.29	eV	Relay (... Calculated Property
log10WS	-3.76		Relay (... Calculated Property
logPoct/wat	2.296		Crippen Calculated Property
McVol	199.550	ml/mol	McGowan Calculated Property
Pc	2424.27	kPa	Joback Calculated Property
Inp	[2451.00; 2451.00]
Inp	2451.00		NIST
Inp	2451.00		NIST
Tboil	633.46	K	Relay (... Calculated Property
Tc	904.70	K	Relay (... Calculated Property
Tfus	365.80	K	Relay (... Calculated Property
Vc	0.723	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[601.59; 668.62]	J/mol×K	[817.74; 1073.21]
Cp,gas	601.59	J/mol×K	817.74	Joback Calculated Property
Cp,gas	616.56	J/mol×K	860.32	Joback Calculated Property
Cp,gas	630.01	J/mol×K	902.90	Joback Calculated Property
Cp,gas	641.93	J/mol×K	945.48	Joback Calculated Property
Cp,gas	652.33	J/mol×K	988.05	Joback Calculated Property
Cp,gas	661.23	J/mol×K	1030.63	Joback Calculated Property
Cp,gas	668.62	J/mol×K	1073.21	Joback Calculated Property

Similar Compounds

Find more compounds similar to Avenaciolide, 6-[2-(3-chlorophenyl)ethyl].

Sources

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

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