Chemical Properties of Isophthalic acid, 3,3-dimethylbut-2-yl heptyl ester

InChI

InChI=1S/C21H32O4/c1-6-7-8-9-10-14-24-19(22)17-12-11-13-18(15-17)20(23)25-16(2)21(3,4)5/h11-13,15-16H,6-10,14H2,1-5H3

InChI Key

KMCYRCSSYSUMGJ-UHFFFAOYSA-N

Formula

C21H32O4

SMILES

CCCCCCCOC(=O)c1cccc(C(=O)OC(C)C(C)(C)C)c1

Molecular Weight¹

348.48

• 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).
• 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, 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	[427.17; 999.40]	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			-1.11440e+01
Coefficient B			1.88260e+00
Coefficient C			-1.06856e-03
Coefficient D			1.96500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	427.17	J/mol×K	273.00	Calculated Property
Cp,gas	529.84	J/mol×K	353.78	Calculated Property
Cp,gas	621.29	J/mol×K	434.56	Calculated Property
Cp,gas	702.14	J/mol×K	515.33	Calculated Property
Cp,gas	773.01	J/mol×K	596.11	Calculated Property
Cp,gas	834.52	J/mol×K	676.89	Calculated Property
Cp,gas	887.29	J/mol×K	757.67	Calculated Property
Cp,gas	931.95	J/mol×K	838.44	Calculated Property
Cp,gas	969.11	J/mol×K	919.22	Calculated Property
Cp,gas	999.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009565; 0.0000487]	Pa×s	[437.45; 718.84]	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			-1.45594e+01
Coefficient B			3.32776e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			437.45
Temperature range, max.			718.84
η	0.0009565	Pa×s	437.45	Calculated Property
η	0.0005759	Pa×s	468.72	Calculated Property
η	0.0003694	Pa×s	499.98	Calculated Property
η	0.0002497	Pa×s	531.25	Calculated Property
η	0.0001763	Pa×s	562.51	Calculated Property
η	0.0001291	Pa×s	593.78	Calculated Property
η	0.0000975	Pa×s	625.04	Calculated Property
η	0.0000757	Pa×s	656.31	Calculated Property
η	0.0000601	Pa×s	687.57	Calculated Property
η	0.0000487	Pa×s	718.84	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,3-dimethylbut-2-yl heptyl ester.

Sources

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

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