Chemical Properties of Isophthalic acid, 4-cyanophenyl isohexyl ester

InChI

InChI=1S/C21H21NO4/c1-15(2)5-4-12-25-20(23)17-6-3-7-18(13-17)21(24)26-19-10-8-16(14-22)9-11-19/h3,6-11,13,15H,4-5,12H2,1-2H3

InChI Key

WCRATETXNJRCPF-UHFFFAOYSA-N

Formula

C21H21NO4

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1

Molecular Weight¹

351.40

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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
ω	0.9528		Relay (1.0) Calculated Property
ΔfusH°	44.17	kJ/mol	Joback Calculated Property
log10WS	-5.91		Relay (1.0) Calculated Property
logPoct/wat	4.370		Crippen Calculated Property
McVol	275.490	ml/mol	McGowan Calculated Property
Pc	1469.10	kPa	Joback Calculated Property
Inp	[2995.00; 2995.00]
Inp	2995.00		NIST
Inp	2995.00		NIST
Tboil	692.28	K	Relay (1.0) Calculated Property
Tc	956.20	K	Relay (1.0) Calculated Property
Tfus	332.65	K	Relay (1.0) Calculated Property
Vc	0.995	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Ionization energy 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	[375.30; 852.84]	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			1.07230e+01
Coefficient B			1.55314e+00
Coefficient C			-8.29920e-04
Coefficient D			1.18900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	375.30	J/mol×K	273.00	Calculated Property
Cp,gas	461.58	J/mol×K	353.78	Calculated Property
Cp,gas	538.68	J/mol×K	434.56	Calculated Property
Cp,gas	606.98	J/mol×K	515.33	Calculated Property
Cp,gas	666.84	J/mol×K	596.11	Calculated Property
Cp,gas	718.65	J/mol×K	676.89	Calculated Property
Cp,gas	762.78	J/mol×K	757.67	Calculated Property
Cp,gas	799.60	J/mol×K	838.44	Calculated Property
Cp,gas	829.50	J/mol×K	919.22	Calculated Property
Cp,gas	852.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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