Chemical Properties of Sebacic acid, 4-chloro-2-methylphenyl isohexyl ester

InChI

InChI=1S/C23H35ClO4/c1-18(2)11-10-16-27-22(25)12-8-6-4-5-7-9-13-23(26)28-21-15-14-20(24)17-19(21)3/h14-15,17-18H,4-13,16H2,1-3H3

InChI Key

XZLOYXHSJRVVMK-UHFFFAOYSA-N

Formula

C23H35ClO4

SMILES

Cc1cc(Cl)ccc1OC(=O)CCCCCCCCC(=O)OCCCC(C)C

Molecular Weight¹

410.98

• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, 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	[487.01; 1106.34]	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			3.87010e+01
Coefficient B			1.89406e+00
Coefficient C			-9.58920e-04
Coefficient D			1.32500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	487.01	J/mol×K	273.00	Calculated Property
Cp,gas	594.63	J/mol×K	353.78	Calculated Property
Cp,gas	691.57	J/mol×K	434.56	Calculated Property
Cp,gas	778.25	J/mol×K	515.33	Calculated Property
Cp,gas	855.09	J/mol×K	596.11	Calculated Property
Cp,gas	922.51	J/mol×K	676.89	Calculated Property
Cp,gas	980.92	J/mol×K	757.67	Calculated Property
Cp,gas	1030.75	J/mol×K	838.44	Calculated Property
Cp,gas	1072.42	J/mol×K	919.22	Calculated Property
Cp,gas	1106.34	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004678; 0.0000394]	Pa×s	[500.01; 786.61]	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			-1.44585e+01
Coefficient B			3.39560e+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.			500.01
Temperature range, max.			786.61
η	0.0004678	Pa×s	500.01	Calculated Property
η	0.0003115	Pa×s	531.85	Calculated Property
η	0.0002172	Pa×s	563.70	Calculated Property
η	0.0001574	Pa×s	595.54	Calculated Property
η	0.0001178	Pa×s	627.39	Calculated Property
η	0.0000907	Pa×s	659.23	Calculated Property
η	0.0000716	Pa×s	691.07	Calculated Property
η	0.0000576	Pa×s	722.92	Calculated Property
η	0.0000473	Pa×s	754.76	Calculated Property
η	0.0000394	Pa×s	786.61	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 4-chloro-2-methylphenyl isohexyl 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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