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

InChI

InChI=1S/C14H15ClO4/c15-12-4-2-1-3-10(12)5-6-11-7-8-13(16)18-9-14(17)19-11/h1-4,11H,5-9H2/t11-/m1/s1

InChI Key

MJUPTNVLMFWXEF-LLVKDONJSA-N

Formula

C14H15ClO4

SMILES

O=C1CCC(CCc2ccccc2Cl)OC(=O)CO1

Molecular Weight¹

282.72

• 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	0.6103		Relay (1.0) Calculated Property
ΔfG°	-259.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-633.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.48	kJ/mol	Joback Calculated Property
ΔvapH°	106.63	kJ/mol	Relay (1.0) Calculated Property
IE	8.84	eV	Relay (1.0) Calculated Property
log10WS	-3.58		Relay (1.0) Calculated Property
logPoct/wat	2.521		Crippen Calculated Property
McVol	200.620	ml/mol	McGowan Calculated Property
Pc	2561.10	kPa	Joback Calculated Property
Inp	[2317.00; 2317.00]
Inp	2317.00		NIST
Inp	2317.00		NIST
Tboil	672.53	K	Relay (1.0) Calculated Property
Tc	897.41	K	Relay (1.0) Calculated Property
Tfus	350.52	K	Relay (1.0) Calculated Property
Vc	0.709	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[597.19; 664.67]	J/mol×K	[806.44; 1072.12]
Cp,gas	597.19	J/mol×K	806.44	Joback Calculated Property
Cp,gas	613.79	J/mol×K	850.72	Joback Calculated Property
Cp,gas	628.34	J/mol×K	895.00	Joback Calculated Property
Cp,gas	640.77	J/mol×K	939.28	Joback Calculated Property
Cp,gas	651.01	J/mol×K	983.56	Joback Calculated Property
Cp,gas	659.00	J/mol×K	1027.84	Joback Calculated Property
Cp,gas	664.67	J/mol×K	1072.12	Joback Calculated Property

Similar Compounds

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

Sources

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

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