Chemical Properties of Butyric acid, 2-phenyl-, but-3-yn-2-yl ester

InChI

InChI=1S/C14H16O2/c1-4-11(3)16-14(15)13(5-2)12-9-7-6-8-10-12/h1,6-11,13H,5H2,2-3H3

InChI Key

DXKZGGUUTWOREF-UHFFFAOYSA-N

Formula

C14H16O2

SMILES

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

Molecular Weight¹

216.28

• 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°	163.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-59.22	kJ/mol	Joback Calculated Property
ΔfusH°	24.77	kJ/mol	Joback Calculated Property
ΔvapH°	57.27	kJ/mol	Joback Calculated Property
log10WS	-3.52		Crippen Calculated Property
logPoct/wat	2.745		Crippen Calculated Property
McVol	183.200	ml/mol	McGowan Calculated Property
Pc	2448.32	kPa	Joback Calculated Property
Inp	[1460.00; 1460.00]
Inp	1460.00		NIST
Inp	1460.00		NIST
Tboil	611.93	K	Joback Calculated Property
Tc	833.72	K	Joback Calculated Property
Tfus	363.09	K	Joback Calculated Property
Vc	0.685	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[451.96; 533.24]	J/mol×K	[611.93; 833.72]
Cp,gas	451.96	J/mol×K	611.93	Joback Calculated Property
Cp,gas	467.97	J/mol×K	648.89	Joback Calculated Property
Cp,gas	482.94	J/mol×K	685.86	Joback Calculated Property
Cp,gas	496.91	J/mol×K	722.82	Joback Calculated Property
Cp,gas	509.92	J/mol×K	759.79	Joback Calculated Property
Cp,gas	522.02	J/mol×K	796.75	Joback Calculated Property
Cp,gas	533.24	J/mol×K	833.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butyric acid, 2-phenyl-, but-3-yn-2-yl ester.

Sources

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

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