Chemical Properties of Sebacic acid, 4-bromophenyl isohexyl ester

InChI

InChI=1S/C22H33BrO4/c1-18(2)10-9-17-26-21(24)11-7-5-3-4-6-8-12-22(25)27-20-15-13-19(23)14-16-20/h13-16,18H,3-12,17H2,1-2H3

InChI Key

XHEDREBGWADVTJ-UHFFFAOYSA-N

Formula

C22H33BrO4

SMILES

CC(C)CCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Br)cc1

Molecular Weight¹

441.41

• 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).
• 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).
• 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, Standard Gibbs free energy of formation, Acentric Factor 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	[463.83; 1058.59]	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			2.06110e+01
Coefficient B			1.88994e+00
Coefficient C			-1.02256e-03
Coefficient D			1.70600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	463.83	J/mol×K	273.00	Calculated Property
Cp,gas	568.80	J/mol×K	353.78	Calculated Property
Cp,gas	662.80	J/mol×K	434.56	Calculated Property
Cp,gas	746.35	J/mol×K	515.33	Calculated Property
Cp,gas	820.00	J/mol×K	596.11	Calculated Property
Cp,gas	884.28	J/mol×K	676.89	Calculated Property
Cp,gas	939.75	J/mol×K	757.67	Calculated Property
Cp,gas	986.93	J/mol×K	838.44	Calculated Property
Cp,gas	1026.36	J/mol×K	919.22	Calculated Property
Cp,gas	1058.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004726; 0.0000405]	Pa×s	[506.10; 789.05]	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			-1.45060e+01
Coefficient B			3.46616e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			506.10
Temperature range, max.			789.05
η	0.0004726	Pa×s	506.10	Calculated Property
η	0.0003166	Pa×s	537.54	Calculated Property
η	0.0002217	Pa×s	568.98	Calculated Property
η	0.0001612	Pa×s	600.42	Calculated Property
η	0.0001209	Pa×s	631.86	Calculated Property
η	0.0000932	Pa×s	663.30	Calculated Property
η	0.0000736	Pa×s	694.73	Calculated Property
η	0.0000593	Pa×s	726.17	Calculated Property
η	0.0000486	Pa×s	757.61	Calculated Property
η	0.0000405	Pa×s	789.05	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 4-bromophenyl 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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