Chemical Properties of Sebacic acid, isohexyl 1-phenylpropyl ester

InChI

InChI=1S/C25H40O4/c1-4-23(22-16-10-9-11-17-22)29-25(27)19-13-8-6-5-7-12-18-24(26)28-20-14-15-21(2)3/h9-11,16-17,21,23H,4-8,12-15,18-20H2,1-3H3

InChI Key

XOMCIYBTFOESMS-UHFFFAOYSA-N

Formula

C25H40O4

SMILES

CCC(OC(=O)CCCCCCCCC(=O)OCCCC(C)C)c1ccccc1

Molecular Weight¹

404.58

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, 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	[510.61; 1207.87]	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			-6.28800e+00
Coefficient B			2.20216e+00
Coefficient C			-1.18460e-03
Coefficient D			1.96600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	510.61	J/mol×K	273.00	Calculated Property
Cp,gas	633.23	J/mol×K	353.78	Calculated Property
Cp,gas	743.11	J/mol×K	434.56	Calculated Property
Cp,gas	840.87	J/mol×K	515.33	Calculated Property
Cp,gas	927.14	J/mol×K	596.11	Calculated Property
Cp,gas	1002.54	J/mol×K	676.89	Calculated Property
Cp,gas	1067.70	J/mol×K	757.67	Calculated Property
Cp,gas	1123.22	J/mol×K	838.44	Calculated Property
Cp,gas	1169.74	J/mol×K	919.22	Calculated Property
Cp,gas	1207.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008675; 0.0000314]	Pa×s	[452.59; 783.97]	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			-1.49001e+01
Coefficient B			3.55294e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			452.59
Temperature range, max.			783.97
η	0.0008675	Pa×s	452.59	Calculated Property
η	0.0004806	Pa×s	489.41	Calculated Property
η	0.0002892	Pa×s	526.23	Calculated Property
η	0.0001860	Pa×s	563.05	Calculated Property
η	0.0001262	Pa×s	599.87	Calculated Property
η	0.0000896	Pa×s	636.69	Calculated Property
η	0.0000661	Pa×s	673.51	Calculated Property
η	0.0000503	Pa×s	710.33	Calculated Property
η	0.0000393	Pa×s	747.15	Calculated Property
η	0.0000314	Pa×s	783.97	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isohexyl 1-phenylpropyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.