Chemical Properties of 3-Phenylpropionic acid, tridec-2-ynyl ester

InChI

InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-15-20-24-22(23)19-18-21-16-13-12-14-17-21/h12-14,16-17H,2-10,18-20H2,1H3

InChI Key

VYQJQWHZRWGBSG-UHFFFAOYSA-N

Formula

C22H32O2

SMILES

CCCCCCCCCCC#CCOC(=O)CCc1ccccc1

Molecular Weight¹

328.49

• 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°	215.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-233.38	kJ/mol	Joback Calculated Property
ΔfusH°	52.69	kJ/mol	Joback Calculated Property
ΔvapH°	78.15	kJ/mol	Joback Calculated Property
log10WS	-6.79		Crippen Calculated Property
logPoct/wat	5.697		Crippen Calculated Property
McVol	295.920	ml/mol	McGowan Calculated Property
Pc	1281.91	kPa	Joback Calculated Property
Inp	[2428.00; 2428.00]
Inp	2428.00		NIST
Inp	2428.00		NIST
Tboil	814.73	K	Joback Calculated Property
Tc	1017.71	K	Joback Calculated Property
Tfus	542.38	K	Joback Calculated Property
Vc	1.145	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[896.02; 988.86]	J/mol×K	[814.73; 1017.71]
Cp,gas	896.02	J/mol×K	814.73	Joback Calculated Property
Cp,gas	914.18	J/mol×K	848.56	Joback Calculated Property
Cp,gas	931.20	J/mol×K	882.39	Joback Calculated Property
Cp,gas	947.14	J/mol×K	916.22	Joback Calculated Property
Cp,gas	962.03	J/mol×K	950.05	Joback Calculated Property
Cp,gas	975.92	J/mol×K	983.88	Joback Calculated Property
Cp,gas	988.86	J/mol×K	1017.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Phenylpropionic acid, tridec-2-ynyl ester.

Sources

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

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