Chemical Properties of Terephthalic acid, 3-methylbutyl octadecyl ester

InChI

InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-34-30(32)28-20-22-29(23-21-28)31(33)35-26-24-27(2)3/h20-23,27H,4-19,24-26H2,1-3H3

InChI Key

HGHVDOMGKYTIOX-UHFFFAOYSA-N

Formula

C31H52O4

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCC(C)C)cc1

Molecular Weight¹

488.75

• 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	[640.76; 1513.84]	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			4.23900e+00
Coefficient B			2.70676e+00
Coefficient C			-1.44076e-03
Coefficient D			2.43600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	640.76	J/mol×K	273.00	Calculated Property
Cp,gas	792.29	J/mol×K	353.78	Calculated Property
Cp,gas	928.40	J/mol×K	434.56	Calculated Property
Cp,gas	1049.84	J/mol×K	515.33	Calculated Property
Cp,gas	1157.40	J/mol×K	596.11	Calculated Property
Cp,gas	1251.84	J/mol×K	676.89	Calculated Property
Cp,gas	1333.93	J/mol×K	757.67	Calculated Property
Cp,gas	1404.45	J/mol×K	838.44	Calculated Property
Cp,gas	1464.16	J/mol×K	919.22	Calculated Property
Cp,gas	1513.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002432; 0.0000127]	Pa×s	[547.73; 915.12]	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			-1.56771e+01
Coefficient B			4.02882e+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.			547.73
Temperature range, max.			915.12
η	0.0002432	Pa×s	547.73	Calculated Property
η	0.0001460	Pa×s	588.55	Calculated Property
η	0.0000937	Pa×s	629.37	Calculated Property
η	0.0000634	Pa×s	670.19	Calculated Property
η	0.0000449	Pa×s	711.01	Calculated Property
η	0.0000330	Pa×s	751.84	Calculated Property
η	0.0000251	Pa×s	792.66	Calculated Property
η	0.0000195	Pa×s	833.48	Calculated Property
η	0.0000156	Pa×s	874.30	Calculated Property
η	0.0000127	Pa×s	915.12	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 3-methylbutyl octadecyl ester.

Sources

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

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