Chemical Properties of 4-Cyanobenzoic acid, undec-10-enyl ester

InChI

InChI=1S/C19H25NO2/c1-2-3-4-5-6-7-8-9-10-15-22-19(21)18-13-11-17(16-20)12-14-18/h2,11-14H,1,3-10,15H2

InChI Key

RSIRLJLMIYIZFR-UHFFFAOYSA-N

Formula

C19H25NO2

SMILES

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

Molecular Weight¹

299.41

• 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°	43.21	kJ/mol	Joback Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
log10WS	-6.19		Relay (1.0) Calculated Property
logPoct/wat	5.022		Crippen Calculated Property
McVol	259.330	ml/mol	McGowan Calculated Property
Pc	1367.69	kPa	Joback Calculated Property
Inp	[2322.00; 2322.00]
Inp	2322.00		NIST
Inp	2322.00		NIST
Tboil	665.78	K	Relay (1.0) Calculated Property
Tfus	305.67	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[361.74; 834.07]	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			5.42900e+00
Coefficient B			1.53040e+00
Coefficient C			-8.71260e-04
Coefficient D			1.69500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	361.74	J/mol×K	273.00	Calculated Property
Cp,gas	445.31	J/mol×K	353.78	Calculated Property
Cp,gas	519.85	J/mol×K	434.56	Calculated Property
Cp,gas	585.91	J/mol×K	515.33	Calculated Property
Cp,gas	644.02	J/mol×K	596.11	Calculated Property
Cp,gas	694.72	J/mol×K	676.89	Calculated Property
Cp,gas	738.53	J/mol×K	757.67	Calculated Property
Cp,gas	776.00	J/mol×K	838.44	Calculated Property
Cp,gas	807.67	J/mol×K	919.22	Calculated Property
Cp,gas	834.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Cyanobenzoic acid, undec-10-enyl ester.

Sources

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

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