Chemical Properties of Isophthalic acid, 3,7-dimethyloct-6-enyl propyl ester

InChI

InChI=1S/C21H30O4/c1-5-13-24-20(22)18-10-7-11-19(15-18)21(23)25-14-12-17(4)9-6-8-16(2)3/h7-8,10-11,15,17H,5-6,9,12-14H2,1-4H3

InChI Key

WBWMGSFDLSWXCI-UHFFFAOYSA-N

Formula

C21H30O4

SMILES

CCCOC(=O)c1cccc(C(=O)OCCC(C)CCC=C(C)C)c1

Molecular Weight¹

346.46

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[414.77; 967.08]	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			-5.44000e-01
Coefficient B			1.77668e+00
Coefficient C			-9.82860e-04
Coefficient D			1.73800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	414.77	J/mol×K	273.00	Calculated Property
Cp,gas	512.69	J/mol×K	353.78	Calculated Property
Cp,gas	600.18	J/mol×K	434.56	Calculated Property
Cp,gas	677.81	J/mol×K	515.33	Calculated Property
Cp,gas	746.11	J/mol×K	596.11	Calculated Property
Cp,gas	805.65	J/mol×K	676.89	Calculated Property
Cp,gas	856.96	J/mol×K	757.67	Calculated Property
Cp,gas	900.60	J/mol×K	838.44	Calculated Property
Cp,gas	937.13	J/mol×K	919.22	Calculated Property
Cp,gas	967.08	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,7-dimethyloct-6-enyl propyl ester.

Sources

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

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