Chemical Properties of Trimellitic acid, 2,2,4-trimethylpentyl ester (CAS 53046-84-7)

InChI

InChI=1S/C33H54O6/c1-22(2)16-31(7,8)19-37-28(34)25-13-14-26(29(35)38-20-32(9,10)17-23(3)4)27(15-25)30(36)39-21-33(11,12)18-24(5)6/h13-15,22-24H,16-21H2,1-12H3

InChI Key

GFNQLDIWJXUYKC-UHFFFAOYSA-N

Formula

C33H54O6

SMILES

CC(C)CC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)CC(C)C)c(C(=O)OCC(C)(C)CC(C)C)c1

Molecular Weight¹

546.78

CAS

53046-84-7

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[697.07; 1627.57]	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			-3.46540e+01
Coefficient B			3.17184e+00
Coefficient C			-1.90972e-03
Coefficient D			4.00100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	697.07	J/mol×K	273.00	Calculated Property
Cp,gas	866.17	J/mol×K	353.78	Calculated Property
Cp,gas	1015.89	J/mol×K	434.56	Calculated Property
Cp,gas	1147.50	J/mol×K	515.33	Calculated Property
Cp,gas	1262.25	J/mol×K	596.11	Calculated Property
Cp,gas	1361.42	J/mol×K	676.89	Calculated Property
Cp,gas	1446.27	J/mol×K	757.67	Calculated Property
Cp,gas	1518.07	J/mol×K	838.44	Calculated Property
Cp,gas	1578.08	J/mol×K	919.22	Calculated Property
Cp,gas	1627.57	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000664; 0.0000020]	Pa×s	[602.38; 997.83]	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			-1.85059e+01
Coefficient B			5.35286e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			602.38
Temperature range, max.			997.83
η	0.0000664	Pa×s	602.38	Calculated Property
η	0.0000363	Pa×s	646.32	Calculated Property
η	0.0000214	Pa×s	690.26	Calculated Property
η	0.0000135	Pa×s	734.20	Calculated Property
η	0.0000089	Pa×s	778.13	Calculated Property
η	0.0000062	Pa×s	822.07	Calculated Property
η	0.0000044	Pa×s	866.01	Calculated Property
η	0.0000033	Pa×s	909.95	Calculated Property
η	0.0000025	Pa×s	953.89	Calculated Property
η	0.0000020	Pa×s	997.83	Calculated Property

Similar Compounds

Find more compounds similar to Trimellitic acid, 2,2,4-trimethylpentyl 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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