Chemical Properties of 3-Phenylpropionic acid, 4-cyanophenyl ester

InChI

InChI=1S/C16H13NO2/c17-12-14-6-9-15(10-7-14)19-16(18)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11H2

InChI Key

IAMZBAJGBSDDJE-UHFFFAOYSA-N

Formula

C16H13NO2

SMILES

N#Cc1ccc(OC(=O)CCc2ccccc2)cc1

Molecular Weight¹

251.29

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.76	kJ/mol	Joback Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-4.23		Relay (1.0) Calculated Property
logPoct/wat	3.096		Crippen Calculated Property
McVol	197.600	ml/mol	McGowan Calculated Property
Pc	2210.37	kPa	Joback Calculated Property
Inp	[2115.00; 2115.00]
Inp	2115.00		NIST
Inp	2115.00		NIST
Tboil	644.48	K	Relay (1.0) Calculated Property
Tfus	340.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[535.63; 593.90]	J/mol×K	[784.32; 1026.91]
Cp,gas	535.63	J/mol×K	784.32	Joback Calculated Property
Cp,gas	548.14	J/mol×K	824.75	Joback Calculated Property
Cp,gas	559.45	J/mol×K	865.18	Joback Calculated Property
Cp,gas	569.63	J/mol×K	905.61	Joback Calculated Property
Cp,gas	578.73	J/mol×K	946.05	Joback Calculated Property
Cp,gas	586.80	J/mol×K	986.48	Joback Calculated Property
Cp,gas	593.90	J/mol×K	1026.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Phenylpropionic acid, 4-cyanophenyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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