Chemical Properties of Sebacic acid, isohexyl 3-propylphenyl ester

InChI

InChI=1S/C25H40O4/c1-4-14-22-16-11-12-17-23(22)29-25(27)19-10-8-6-5-7-9-18-24(26)28-20-13-15-21(2)3/h11-12,16-17,21H,4-10,13-15,18-20H2,1-3H3

InChI Key

SQVQHWRKLXBGDR-UHFFFAOYSA-N

Formula

C25H40O4

SMILES

CCCc1ccccc1OC(=O)CCCCCCCCC(=O)OCCCC(C)C

Molecular Weight¹

404.59

• 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).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation 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	[513.48; 1204.29]	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			9.69300e+00
Coefficient B			2.13676e+00
Coefficient C			-1.11436e-03
Coefficient D			1.72200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	513.48	J/mol×K	273.00	Calculated Property
Cp,gas	633.78	J/mol×K	353.78	Calculated Property
Cp,gas	741.93	J/mol×K	434.56	Calculated Property
Cp,gas	838.46	J/mol×K	515.33	Calculated Property
Cp,gas	923.93	J/mol×K	596.11	Calculated Property
Cp,gas	998.87	J/mol×K	676.89	Calculated Property
Cp,gas	1063.83	J/mol×K	757.67	Calculated Property
Cp,gas	1119.36	J/mol×K	838.44	Calculated Property
Cp,gas	1166.00	J/mol×K	919.22	Calculated Property
Cp,gas	1204.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005772; 0.0000344]	Pa×s	[480.11; 788.21]	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			-1.46721e+01
Coefficient B			3.46386e+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.			480.11
Temperature range, max.			788.21
η	0.0005772	Pa×s	480.11	Calculated Property
η	0.0003571	Pa×s	514.34	Calculated Property
η	0.0002345	Pa×s	548.58	Calculated Property
η	0.0001619	Pa×s	582.81	Calculated Property
η	0.0001164	Pa×s	617.04	Calculated Property
η	0.0000867	Pa×s	651.28	Calculated Property
η	0.0000664	Pa×s	685.51	Calculated Property
η	0.0000522	Pa×s	719.74	Calculated Property
η	0.0000420	Pa×s	753.97	Calculated Property
η	0.0000344	Pa×s	788.21	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isohexyl 3-propylphenyl 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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