Chemical Properties of Isophthalic acid, hexadecyl 3-methylbutyl ester

InChI

InChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-28(30)26-19-18-20-27(24-26)29(31)33-23-21-25(2)3/h18-20,24-25H,4-17,21-23H2,1-3H3

InChI Key

JZIQLXFUKDKDOX-UHFFFAOYSA-N

Formula

C29H48O4

SMILES

CCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCC(C)C)c1

Molecular Weight¹

460.69

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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_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

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[598.33; 1410.66]	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			6.05700e+00
Coefficient B			2.51676e+00
Coefficient C			-1.33196e-03
Coefficient D			2.19800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	598.33	J/mol×K	273.00	Calculated Property
Cp,gas	739.46	J/mol×K	353.78	Calculated Property
Cp,gas	866.24	J/mol×K	434.56	Calculated Property
Cp,gas	979.38	J/mol×K	515.33	Calculated Property
Cp,gas	1079.58	J/mol×K	596.11	Calculated Property
Cp,gas	1167.52	J/mol×K	676.89	Calculated Property
Cp,gas	1243.90	J/mol×K	757.67	Calculated Property
Cp,gas	1309.42	J/mol×K	838.44	Calculated Property
Cp,gas	1364.78	J/mol×K	919.22	Calculated Property
Cp,gas	1410.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003270; 0.0000181]	Pa×s	[525.19; 869.47]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.53383e+01
Coefficient B			3.84050e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			525.19
Temperature range, max.			869.47
η	0.0003270	Pa×s	525.19	Calculated Property
η	0.0001990	Pa×s	563.44	Calculated Property
η	0.0001290	Pa×s	601.70	Calculated Property
η	0.0000881	Pa×s	639.95	Calculated Property
η	0.0000628	Pa×s	678.20	Calculated Property
η	0.0000464	Pa×s	716.45	Calculated Property
η	0.0000354	Pa×s	754.71	Calculated Property
η	0.0000277	Pa×s	792.96	Calculated Property
η	0.0000221	Pa×s	831.21	Calculated Property
η	0.0000181	Pa×s	869.47	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, hexadecyl 3-methylbutyl ester.

Sources

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

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