Chemical Properties of Sebacic acid, hexyl 3-methylbutyl ester

InChI

InChI=1S/C21H40O4/c1-4-5-6-13-17-24-20(22)14-11-9-7-8-10-12-15-21(23)25-18-16-19(2)3/h19H,4-18H2,1-3H3

InChI Key

AEKREPMJNNPVIU-UHFFFAOYSA-N

Formula

C21H40O4

SMILES

CCCCCCOC(=O)CCCCCCCCC(=O)OCCC(C)C

Molecular Weight¹

356.54

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[483.33; 1119.49]	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			3.29350e+01
Coefficient B			1.89516e+00
Coefficient C			-9.32600e-04
Coefficient D			1.24000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	483.33	J/mol×K	273.00	Calculated Property
Cp,gas	592.17	J/mol×K	353.78	Calculated Property
Cp,gas	690.55	J/mol×K	434.56	Calculated Property
Cp,gas	778.88	J/mol×K	515.33	Calculated Property
Cp,gas	857.53	J/mol×K	596.11	Calculated Property
Cp,gas	926.91	J/mol×K	676.89	Calculated Property
Cp,gas	987.40	J/mol×K	757.67	Calculated Property
Cp,gas	1039.40	J/mol×K	838.44	Calculated Property
Cp,gas	1083.30	J/mol×K	919.22	Calculated Property
Cp,gas	1119.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017066; 0.0000630]	Pa×s	[396.09; 683.87]	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			-1.42125e+01
Coefficient B			3.10506e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			396.09
Temperature range, max.			683.87
η	0.0017066	Pa×s	396.09	Calculated Property
η	0.0009502	Pa×s	428.07	Calculated Property
η	0.0005739	Pa×s	460.04	Calculated Property
η	0.0003701	Pa×s	492.02	Calculated Property
η	0.0002518	Pa×s	523.99	Calculated Property
η	0.0001791	Pa×s	555.97	Calculated Property
η	0.0001322	Pa×s	587.94	Calculated Property
η	0.0001007	Pa×s	619.92	Calculated Property
η	0.0000787	Pa×s	651.89	Calculated Property
η	0.0000630	Pa×s	683.87	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, hexyl 3-methylbutyl ester.

Sources

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

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