Chemical Properties of 1,2,4-Benzenetricarboxylic acid, trioctyl ester (iso)

InChI

InChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3

InChI Key

JNXDCMUUZNIWPQ-UHFFFAOYSA-N

Formula

C33H54O6

SMILES

CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1

Molecular Weight¹

546.79

• 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).
• 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	[702.39; 1621.55]	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			4.38110e+01
Coefficient B			2.77656e+00
Coefficient C			-1.38472e-03
Coefficient D			1.85900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	702.39	J/mol×K	273.00	Calculated Property
Cp,gas	861.02	J/mol×K	353.78	Calculated Property
Cp,gas	1004.15	J/mol×K	434.56	Calculated Property
Cp,gas	1132.37	J/mol×K	515.33	Calculated Property
Cp,gas	1246.27	J/mol×K	596.11	Calculated Property
Cp,gas	1346.44	J/mol×K	676.89	Calculated Property
Cp,gas	1433.46	J/mol×K	757.67	Calculated Property
Cp,gas	1507.93	J/mol×K	838.44	Calculated Property
Cp,gas	1570.43	J/mol×K	919.22	Calculated Property
Cp,gas	1621.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000791; 0.0000054]	Pa×s	[640.12; 1035.19]	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			-1.65019e+01
Coefficient B			4.51778e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			640.12
Temperature range, max.			1035.19
η	0.0000791	Pa×s	640.12	Calculated Property
η	0.0000503	Pa×s	684.02	Calculated Property
η	0.0000338	Pa×s	727.91	Calculated Property
η	0.0000237	Pa×s	771.81	Calculated Property
η	0.0000173	Pa×s	815.71	Calculated Property
η	0.0000131	Pa×s	859.60	Calculated Property
η	0.0000101	Pa×s	903.50	Calculated Property
η	0.0000080	Pa×s	947.40	Calculated Property
η	0.0000065	Pa×s	991.29	Calculated Property
η	0.0000054	Pa×s	1035.19	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,4-Benzenetricarboxylic acid, trioctyl ester (iso).

Sources

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

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