Chemical Properties of 4-Oxo-4-phenylbutyric acid, but-3-yn-2-yl ester

InChI

InChI=1S/C14H14O3/c1-3-11(2)17-14(16)10-9-13(15)12-7-5-4-6-8-12/h1,4-8,11H,9-10H2,2H3

InChI Key

LPQSZKLNDUYKJD-UHFFFAOYSA-N

Formula

C14H14O3

SMILES

C#CC(C)OC(=O)CCC(=O)c1ccccc1

Molecular Weight¹

230.26

• 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°	37.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-166.52	kJ/mol	Joback Calculated Property
ΔfusH°	29.89	kJ/mol	Joback Calculated Property
ΔvapH°	64.41	kJ/mol	Joback Calculated Property
log10WS	-3.41		Crippen Calculated Property
logPoct/wat	2.214		Crippen Calculated Property
McVol	184.770	ml/mol	McGowan Calculated Property
Pc	2587.22	kPa	Joback Calculated Property
Inp	[1798.00; 1798.00]
Inp	1798.00		NIST
Inp	1798.00		NIST
Tboil	666.24	K	Joback Calculated Property
Tc	890.13	K	Joback Calculated Property
Tfus	428.02	K	Joback Calculated Property
Vc	0.698	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[468.76; 538.95]	J/mol×K	[666.24; 890.13]
Cp,gas	468.76	J/mol×K	666.24	Joback Calculated Property
Cp,gas	482.79	J/mol×K	703.55	Joback Calculated Property
Cp,gas	495.84	J/mol×K	740.87	Joback Calculated Property
Cp,gas	507.94	J/mol×K	778.18	Joback Calculated Property
Cp,gas	519.13	J/mol×K	815.50	Joback Calculated Property
Cp,gas	529.45	J/mol×K	852.81	Joback Calculated Property
Cp,gas	538.95	J/mol×K	890.13	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Oxo-4-phenylbutyric acid, but-3-yn-2-yl ester.

Sources

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

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