Chemical Properties of Terephthalic acid, isobutyl 3-methoxyphenyl ester

InChI

InChI=1S/C19H20O5/c1-13(2)12-23-18(20)14-7-9-15(10-8-14)19(21)24-17-6-4-5-16(11-17)22-3/h4-11,13H,12H2,1-3H3

InChI Key

ICEFDRJPOHXXOD-UHFFFAOYSA-N

Formula

C19H20O5

SMILES

COc1cccc(OC(=O)c2ccc(C(=O)OCC(C)C)cc2)c1

Molecular Weight¹

328.36

• 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).
• 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 Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[346.90; 791.68]	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			2.10410e+01
Coefficient B			1.36516e+00
Coefficient C			-6.41120e-04
Coefficient D			4.66000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	346.90	J/mol×K	273.00	Calculated Property
Cp,gas	425.83	J/mol×K	353.78	Calculated Property
Cp,gas	497.03	J/mol×K	434.56	Calculated Property
Cp,gas	560.67	J/mol×K	515.33	Calculated Property
Cp,gas	616.88	J/mol×K	596.11	Calculated Property
Cp,gas	665.81	J/mol×K	676.89	Calculated Property
Cp,gas	707.61	J/mol×K	757.67	Calculated Property
Cp,gas	742.42	J/mol×K	838.44	Calculated Property
Cp,gas	770.39	J/mol×K	919.22	Calculated Property
Cp,gas	791.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005407; 0.0000545]	Pa×s	[473.66; 742.49]	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			-1.38629e+01
Coefficient B			3.00315e+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.			473.66
Temperature range, max.			742.49
η	0.0005407	Pa×s	473.66	Calculated Property
η	0.0003712	Pa×s	503.53	Calculated Property
η	0.0002658	Pa×s	533.40	Calculated Property
η	0.0001972	Pa×s	563.27	Calculated Property
η	0.0001508	Pa×s	593.14	Calculated Property
η	0.0001183	Pa×s	623.01	Calculated Property
η	0.0000949	Pa×s	652.88	Calculated Property
η	0.0000776	Pa×s	682.75	Calculated Property
η	0.0000645	Pa×s	712.62	Calculated Property
η	0.0000545	Pa×s	742.49	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 3-methoxyphenyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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