Chemical Properties of Isophthalic acid, 4-cyanophenyl hexyl ester

InChI

InChI=1S/C21H21NO4/c1-2-3-4-5-13-25-20(23)17-7-6-8-18(14-17)21(24)26-19-11-9-16(15-22)10-12-19/h6-12,14H,2-5,13H2,1H3

InChI Key

JTBHLZKQPIPDTK-UHFFFAOYSA-N

Formula

C21H21NO4

SMILES

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

Molecular Weight¹

351.40

• 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°	-3.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-351.37	kJ/mol	Joback Calculated Property
ΔfusH°	44.53	kJ/mol	Joback Calculated Property
ΔvapH°	97.01	kJ/mol	Joback Calculated Property
log10WS	-6.25		Crippen Calculated Property
logPoct/wat	4.515		Crippen Calculated Property
McVol	275.490	ml/mol	McGowan Calculated Property
Pc	1556.12	kPa	Joback Calculated Property
Inp	[3047.00; 3047.00]
Inp	3047.00		NIST
Inp	3047.00		NIST
Tboil	997.86	K	Joback Calculated Property
Tc	1234.42	K	Joback Calculated Property
Tfus	613.62	K	Joback Calculated Property
Vc	1.069	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[850.53; 893.81]	J/mol×K	[997.86; 1234.42]
Cp,gas	850.53	J/mol×K	997.86	Joback Calculated Property
Cp,gas	860.93	J/mol×K	1037.29	Joback Calculated Property
Cp,gas	870.00	J/mol×K	1076.71	Joback Calculated Property
Cp,gas	877.79	J/mol×K	1116.14	Joback Calculated Property
Cp,gas	884.33	J/mol×K	1155.57	Joback Calculated Property
Cp,gas	889.66	J/mol×K	1195.00	Joback Calculated Property
Cp,gas	893.81	J/mol×K	1234.42	Joback Calculated Property

Similar Compounds

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

Sources

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

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