Chemical Properties of 3-Butenenitrile, 2-(benzoyloxy)-4-phenyl- (CAS 1591-17-9)

InChI

InChI=1S/C17H13NO2/c18-13-16(12-11-14-7-3-1-4-8-14)20-17(19)15-9-5-2-6-10-15/h1-12,16H/b12-11+

InChI Key

HEHFCYOFVZHSGV-VAWYXSNFSA-N

Formula

C17H13NO2

SMILES

N#CC(C=Cc1ccccc1)OC(=O)c1ccccc1

Molecular Weight¹

263.29

CAS

1591-17-9

Other Names

• 3-Butenenitrile, 2-hydroxy-4-phenyl-, benzoate (ester)
• 2-Benzoyloxy-4-phenyl-3-butenenitrile
• Benzoic acid, alpha-cyanocinnamyl ester
• 1-Cyano-3-phenyl-2-propenyl benzoate

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[255.00; 613.87]	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			-5.38300e+01
Coefficient B			1.36690e+00
Coefficient C			-9.24800e-04
Coefficient D			2.25600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.00	J/mol×K	273.00	Calculated Property
Cp,gas	323.99	J/mol×K	353.78	Calculated Property
Cp,gas	384.04	J/mol×K	434.56	Calculated Property
Cp,gas	435.86	J/mol×K	515.33	Calculated Property
Cp,gas	480.16	J/mol×K	596.11	Calculated Property
Cp,gas	517.65	J/mol×K	676.89	Calculated Property
Cp,gas	549.06	J/mol×K	757.67	Calculated Property
Cp,gas	575.09	J/mol×K	838.44	Calculated Property
Cp,gas	596.45	J/mol×K	919.22	Calculated Property
Cp,gas	613.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Butenenitrile, 2-(benzoyloxy)-4-phenyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.