Chemical Properties of Terephthalic acid, ethyl 3-hexyl ester

InChI

InChI=1S/C16H22O4/c1-4-7-14(5-2)20-16(18)13-10-8-12(9-11-13)15(17)19-6-3/h8-11,14H,4-7H2,1-3H3

InChI Key

FCVLKRWTOLXESJ-UHFFFAOYSA-N

Formula

C16H22O4

SMILES

CCCC(CC)OC(=O)c1ccc(C(=O)OCC)cc1

Molecular Weight¹

278.35

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[322.56; 739.97]	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			1.78740e+01
Coefficient B			1.28176e+00
Coefficient C			-6.24760e-04
Coefficient D			6.51000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	322.56	J/mol×K	273.00	Calculated Property
Cp,gas	396.02	J/mol×K	353.78	Calculated Property
Cp,gas	462.23	J/mol×K	434.56	Calculated Property
Cp,gas	521.40	J/mol×K	515.33	Calculated Property
Cp,gas	573.73	J/mol×K	596.11	Calculated Property
Cp,gas	619.42	J/mol×K	676.89	Calculated Property
Cp,gas	658.69	J/mol×K	757.67	Calculated Property
Cp,gas	691.73	J/mol×K	838.44	Calculated Property
Cp,gas	718.76	J/mol×K	919.22	Calculated Property
Cp,gas	739.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017541; 0.0001046]	Pa×s	[378.68; 639.78]	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			-1.32551e+01
Coefficient B			2.61642e+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.			378.68
Temperature range, max.			639.78
η	0.0017541	Pa×s	378.68	Calculated Property
η	0.0010728	Pa×s	407.69	Calculated Property
η	0.0007004	Pa×s	436.70	Calculated Property
η	0.0004822	Pa×s	465.71	Calculated Property
η	0.0003469	Pa×s	494.73	Calculated Property
η	0.0002588	Pa×s	523.74	Calculated Property
η	0.0001991	Pa×s	552.75	Calculated Property
η	0.0001572	Pa×s	581.76	Calculated Property
η	0.0001270	Pa×s	610.77	Calculated Property
η	0.0001046	Pa×s	639.78	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, ethyl 3-hexyl ester.

Sources

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

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