Chemical Properties of Sebacic acid, 2-chloro-5-methylphenyl isobutyl ester

InChI

InChI=1S/C21H31ClO4/c1-16(2)15-25-20(23)10-8-6-4-5-7-9-11-21(24)26-19-14-17(3)12-13-18(19)22/h12-14,16H,4-11,15H2,1-3H3

InChI Key

IAVANRSTLJNDIL-UHFFFAOYSA-N

Formula

C21H31ClO4

SMILES

Cc1ccc(Cl)c(OC(=O)CCCCCCCCC(=O)OCC(C)C)c1

Molecular Weight¹

382.92

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

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[444.58; 1003.16]	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			4.05190e+01
Coefficient B			1.70406e+00
Coefficient C			-8.50120e-04
Coefficient D			1.08700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	444.58	J/mol×K	273.00	Calculated Property
Cp,gas	541.79	J/mol×K	353.78	Calculated Property
Cp,gas	629.41	J/mol×K	434.56	Calculated Property
Cp,gas	707.79	J/mol×K	515.33	Calculated Property
Cp,gas	777.26	J/mol×K	596.11	Calculated Property
Cp,gas	838.18	J/mol×K	676.89	Calculated Property
Cp,gas	890.89	J/mol×K	757.67	Calculated Property
Cp,gas	935.72	J/mol×K	838.44	Calculated Property
Cp,gas	973.03	J/mol×K	919.22	Calculated Property
Cp,gas	1003.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006028; 0.0000520]	Pa×s	[477.47; 751.53]	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			-1.41312e+01
Coefficient B			3.20728e+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.			477.47
Temperature range, max.			751.53
η	0.0006028	Pa×s	477.47	Calculated Property
η	0.0004030	Pa×s	507.92	Calculated Property
η	0.0002819	Pa×s	538.37	Calculated Property
η	0.0002050	Pa×s	568.82	Calculated Property
η	0.0001539	Pa×s	599.27	Calculated Property
η	0.0001188	Pa×s	629.73	Calculated Property
η	0.0000939	Pa×s	660.18	Calculated Property
η	0.0000758	Pa×s	690.63	Calculated Property
η	0.0000623	Pa×s	721.08	Calculated Property
η	0.0000520	Pa×s	751.53	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 2-chloro-5-methylphenyl isobutyl 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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