Chemical Properties of Isophthalic acid, 4-cyanophenyl heptyl ester

InChI

InChI=1S/C22H23NO4/c1-2-3-4-5-6-14-26-21(24)18-8-7-9-19(15-18)22(25)27-20-12-10-17(16-23)11-13-20/h7-13,15H,2-6,14H2,1H3

InChI Key

CEFBIYYQBAUEHP-UHFFFAOYSA-N

Formula

C22H23NO4

SMILES

CCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1

Molecular Weight¹

365.42

• 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°	5.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-372.01	kJ/mol	Joback Calculated Property
ΔfusH°	47.12	kJ/mol	Joback Calculated Property
ΔvapH°	99.23	kJ/mol	Joback Calculated Property
log10WS	-6.67		Crippen Calculated Property
logPoct/wat	4.905		Crippen Calculated Property
McVol	289.580	ml/mol	McGowan Calculated Property
Pc	1444.64	kPa	Joback Calculated Property
Inp	[3157.00; 3157.00]
Inp	3157.00		NIST
Inp	3157.00		NIST
Tboil	1020.74	K	Joback Calculated Property
Tc	1257.88	K	Joback Calculated Property
Tfus	624.89	K	Joback Calculated Property
Vc	1.125	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[908.76; 951.95]	J/mol×K	[1020.74; 1257.88]
Cp,gas	908.76	J/mol×K	1020.74	Joback Calculated Property
Cp,gas	919.22	J/mol×K	1060.26	Joback Calculated Property
Cp,gas	928.32	J/mol×K	1099.79	Joback Calculated Property
Cp,gas	936.09	J/mol×K	1139.31	Joback Calculated Property
Cp,gas	942.60	J/mol×K	1178.83	Joback Calculated Property
Cp,gas	947.87	J/mol×K	1218.36	Joback Calculated Property
Cp,gas	951.95	J/mol×K	1257.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 4-cyanophenyl heptyl ester.

Sources

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

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