Chemical Properties of ETHYL 4-CYANOBENZOATE

InChI

InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3

InChI Key

JLSSWDFCYXSLQX-UHFFFAOYSA-N

Formula

C10H9NO2

SMILES

CCOC(=O)c1ccc(C#N)cc1

Molecular Weight¹

175.19

Other Names

• 4-Cyanobenzoic acid, ethyl ester
• Benzoic acid, 4-cyano-, ethyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.63; 398.26]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.66010e+01
Coefficient B			6.95420e-01
Coefficient C			-3.58760e-04
Coefficient D			4.50000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	180.63	J/mol×K	273.00	Calculated Property
Cp,gas	219.72	J/mol×K	353.78	Calculated Property
Cp,gas	254.74	J/mol×K	434.56	Calculated Property
Cp,gas	285.86	J/mol×K	515.33	Calculated Property
Cp,gas	313.20	J/mol×K	596.11	Calculated Property
Cp,gas	336.90	J/mol×K	676.89	Calculated Property
Cp,gas	357.12	J/mol×K	757.67	Calculated Property
Cp,gas	373.99	J/mol×K	838.44	Calculated Property
Cp,gas	387.66	J/mol×K	919.22	Calculated Property
Cp,gas	398.26	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to ETHYL 4-CYANOBENZOATE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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