Chemical Properties of Adipic acid, bis(3,3,5-trimethylhexyl) ester (CAS 13007-41-5)

InChI

InChI=1S/C24H46O4/c1-19(2)17-23(5,6)13-15-27-21(25)11-9-10-12-22(26)28-16-14-24(7,8)18-20(3)4/h19-20H,9-18H2,1-8H3

InChI Key

BVDJZDODWHVXPA-UHFFFAOYSA-N

Formula

C24H46O4

SMILES

CC(C)CC(C)(C)CCOC(=O)CCCCC(=O)OCCC(C)(C)CC(C)C

Molecular Weight¹

398.62

CAS

13007-41-5

Other Names

• Bis(3,3,5-trimethylhexyl) hexanedioate
• Hexanedioic acid, di-(3,3,5-trimethylhexyl) ester

• 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).
• 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 Pressure, Critical Volume, 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	[543.74; 1277.74]	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			-2.04200e+01
Coefficient B			2.43776e+00
Coefficient C			-1.44260e-03
Coefficient D			3.03000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	543.74	J/mol×K	273.00	Calculated Property
Cp,gas	674.87	J/mol×K	353.78	Calculated Property
Cp,gas	791.37	J/mol×K	434.56	Calculated Property
Cp,gas	894.20	J/mol×K	515.33	Calculated Property
Cp,gas	984.31	J/mol×K	596.11	Calculated Property
Cp,gas	1062.68	J/mol×K	676.89	Calculated Property
Cp,gas	1130.24	J/mol×K	757.67	Calculated Property
Cp,gas	1187.97	J/mol×K	838.44	Calculated Property
Cp,gas	1236.81	J/mol×K	919.22	Calculated Property
Cp,gas	1277.74	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013697; 0.0000250]	Pa×s	[419.74; 736.47]	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			-1.59000e+01
Coefficient B			3.90644e+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.			419.74
Temperature range, max.			736.47
η	0.0013697	Pa×s	419.74	Calculated Property
η	0.0006667	Pa×s	454.93	Calculated Property
η	0.0003599	Pa×s	490.12	Calculated Property
η	0.0002110	Pa×s	525.32	Calculated Property
η	0.0001323	Pa×s	560.51	Calculated Property
η	0.0000876	Pa×s	595.70	Calculated Property
η	0.0000608	Pa×s	630.89	Calculated Property
η	0.0000438	Pa×s	666.09	Calculated Property
η	0.0000327	Pa×s	701.28	Calculated Property
η	0.0000250	Pa×s	736.47	Calculated Property

Similar Compounds

Find more compounds similar to Adipic acid, bis(3,3,5-trimethylhexyl) 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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