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

InChI

InChI=1S/C15H18O2/c1-3-8-14(4-2)17-15(16)12-11-13-9-6-5-7-10-13/h5-7,9-10,14H,4,11-12H2,1-2H3

InChI Key

RLHCYVPRHPXILZ-UHFFFAOYSA-N

Formula

C15H18O2

SMILES

CC#CC(CC)OC(=O)CCc1ccccc1

Molecular Weight¹

230.30

• 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	0.5224		Relay (1.0) Calculated Property
ΔfG°	154.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-139.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.03	kJ/mol	Joback Calculated Property
ΔvapH°	79.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-3.59		Relay (1.0) Calculated Property
logPoct/wat	2.964		Crippen Calculated Property
McVol	197.290	ml/mol	McGowan Calculated Property
Pc	2239.76	kPa	Joback Calculated Property
Inp	[1688.00; 1688.00]
Inp	1688.00		NIST
Inp	1688.00		NIST
Tboil	550.32	K	Relay (1.0) Calculated Property
Tc	769.65	K	Relay (1.0) Calculated Property
Tfus	280.30	K	Relay (1.0) Calculated Property
Vc	0.691	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[504.64; 589.28]	J/mol×K	[654.13; 877.48]
Cp,gas	504.64	J/mol×K	654.13	Joback Calculated Property
Cp,gas	521.28	J/mol×K	691.36	Joback Calculated Property
Cp,gas	536.86	J/mol×K	728.58	Joback Calculated Property
Cp,gas	551.42	J/mol×K	765.81	Joback Calculated Property
Cp,gas	564.99	J/mol×K	803.03	Joback Calculated Property
Cp,gas	577.59	J/mol×K	840.26	Joback Calculated Property
Cp,gas	589.28	J/mol×K	877.48	Joback Calculated Property

Similar Compounds

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

Sources

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

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