Chemical Properties of Butyric acid, 4-phenyl-, hex-4-yn-3-yl ester

InChI

InChI=1S/C16H20O2/c1-3-9-15(4-2)18-16(17)13-8-12-14-10-6-5-7-11-14/h5-7,10-11,15H,4,8,12-13H2,1-2H3

InChI Key

NBCNAJHCARHGOQ-UHFFFAOYSA-N

Formula

C16H20O2

SMILES

CC#CC(CC)OC(=O)CCCc1ccccc1

Molecular Weight¹

244.33

• 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°	162.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-114.82	kJ/mol	Joback Calculated Property
ΔfusH°	33.62	kJ/mol	Joback Calculated Property
ΔvapH°	64.41	kJ/mol	Joback Calculated Property
log10WS	-4.39		Crippen Calculated Property
logPoct/wat	3.354		Crippen Calculated Property
McVol	211.380	ml/mol	McGowan Calculated Property
Pc	2049.31	kPa	Joback Calculated Property
Inp	[1857.00; 1857.00]
Inp	1857.00		NIST
Inp	1857.00		NIST
Tboil	677.01	K	Joback Calculated Property
Tc	896.46	K	Joback Calculated Property
Tfus	459.76	K	Joback Calculated Property
Vc	0.803	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[557.16; 644.00]	J/mol×K	[677.01; 896.46]
Cp,gas	557.16	J/mol×K	677.01	Joback Calculated Property
Cp,gas	574.21	J/mol×K	713.59	Joback Calculated Property
Cp,gas	590.19	J/mol×K	750.16	Joback Calculated Property
Cp,gas	605.12	J/mol×K	786.74	Joback Calculated Property
Cp,gas	619.04	J/mol×K	823.31	Joback Calculated Property
Cp,gas	631.99	J/mol×K	859.89	Joback Calculated Property
Cp,gas	644.00	J/mol×K	896.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butyric acid, 4-phenyl-, hex-4-yn-3-yl ester.

Sources

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

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