Chemical Properties of 4-Cyanobenzoic acid, tridec-2-ynyl ester

InChI

InChI=1S/C21H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-24-21(23)20-15-13-19(18-22)14-16-20/h13-16H,2-10,17H2,1H3

InChI Key

OEEANJGYVSZIIE-UHFFFAOYSA-N

Formula

C21H27NO2

SMILES

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

Molecular Weight¹

325.45

• 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°	52.79	kJ/mol	Joback Calculated Property
IE	9.46	eV	Relay (1.0) Calculated Property
log10WS	-6.95		Relay (1.0) Calculated Property
logPoct/wat	5.249		Crippen Calculated Property
McVol	283.210	ml/mol	McGowan Calculated Property
Pc	1295.79	kPa	Joback Calculated Property
Inp	[2494.00; 2494.00]
Inp	2494.00		NIST
Inp	2494.00		NIST
Tboil	648.91	K	Relay (1.0) Calculated Property
Tfus	314.73	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	[397.08; 904.64]	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			2.41600e+01
Coefficient B			1.59062e+00
Coefficient C			-8.65020e-04
Coefficient D			1.54880e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	397.08	J/mol×K	273.00	Calculated Property
Cp,gas	485.48	J/mol×K	353.78	Calculated Property
Cp,gas	564.73	J/mol×K	434.56	Calculated Property
Cp,gas	635.33	J/mol×K	515.33	Calculated Property
Cp,gas	697.77	J/mol×K	596.11	Calculated Property
Cp,gas	752.53	J/mol×K	676.89	Calculated Property
Cp,gas	800.11	J/mol×K	757.67	Calculated Property
Cp,gas	841.00	J/mol×K	838.44	Calculated Property
Cp,gas	875.68	J/mol×K	919.22	Calculated Property
Cp,gas	904.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Cyanobenzoic acid, tridec-2-ynyl ester.

Sources

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

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