Chemical Properties of 4-Cyanobenzoic acid, pent-2-en-4-ynyl ester

InChI

InChI=1S/C13H9NO2/c1-2-3-4-9-16-13(15)12-7-5-11(10-14)6-8-12/h1,3-8H,9H2/b4-3-

InChI Key

VUYBUXDCYOZSDM-ARJAWSKDSA-N

Formula

C13H9NO2

SMILES

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

Molecular Weight¹

211.22

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	363.91	kJ/mol	Joback Calculated Property
ΔfH°gas	242.61	kJ/mol	Joback Calculated Property
ΔfusH°	30.55	kJ/mol	Joback Calculated Property
ΔvapH°	66.92	kJ/mol	Joback Calculated Property
log10WS	-3.39		Crippen Calculated Property
logPoct/wat	1.904		Crippen Calculated Property
McVol	166.190	ml/mol	McGowan Calculated Property
Pc	2687.42	kPa	Joback Calculated Property
Inp	[1735.00; 1735.00]
Inp	1735.00		NIST
Inp	1735.00		NIST
Tboil	701.15	K	Joback Calculated Property
Tc	940.69	K	Joback Calculated Property
Tfus	454.25	K	Joback Calculated Property
Vc	0.647	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[400.62; 454.37]	J/mol×K	[701.15; 940.69]
Cp,gas	400.62	J/mol×K	701.15	Joback Calculated Property
Cp,gas	411.44	J/mol×K	741.07	Joback Calculated Property
Cp,gas	421.44	J/mol×K	781.00	Joback Calculated Property
Cp,gas	430.69	J/mol×K	820.92	Joback Calculated Property
Cp,gas	439.22	J/mol×K	860.84	Joback Calculated Property
Cp,gas	447.10	J/mol×K	900.77	Joback Calculated Property
Cp,gas	454.37	J/mol×K	940.69	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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