Chemical Properties of 4-Butylbenzoic acid, 2,4,5-trichlorophenyl ester

InChI

InChI=1S/C17H15Cl3O2/c1-2-3-4-11-5-7-12(8-6-11)17(21)22-16-10-14(19)13(18)9-15(16)20/h5-10H,2-4H2,1H3

InChI Key

KBTMBSDYUZPJLZ-UHFFFAOYSA-N

Formula

C17H15Cl3O2

SMILES

CCCCc1ccc(C(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1

Molecular Weight¹

357.66

• 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).
• IE : Ionization energy (eV).
• 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, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[318.36; 680.08]	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			4.09030e+01
Coefficient B			1.18862e+00
Coefficient C			-6.61840e-04
Coefficient D			1.12400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	318.36	J/mol×K	273.00	Calculated Property
Cp,gas	383.55	J/mol×K	353.78	Calculated Property
Cp,gas	441.67	J/mol×K	434.56	Calculated Property
Cp,gas	493.06	J/mol×K	515.33	Calculated Property
Cp,gas	538.08	J/mol×K	596.11	Calculated Property
Cp,gas	577.09	J/mol×K	676.89	Calculated Property
Cp,gas	610.43	J/mol×K	757.67	Calculated Property
Cp,gas	638.48	J/mol×K	838.44	Calculated Property
Cp,gas	661.58	J/mol×K	919.22	Calculated Property
Cp,gas	680.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004991; 0.0000998]	Pa×s	[516.36; 748.94]	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			-1.27864e+01
Coefficient B			2.67664e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			516.36
Temperature range, max.			748.94
η	0.0004991	Pa×s	516.36	Calculated Property
η	0.0003898	Pa×s	542.20	Calculated Property
η	0.0003114	Pa×s	568.04	Calculated Property
η	0.0002537	Pa×s	593.89	Calculated Property
η	0.0002102	Pa×s	619.73	Calculated Property
η	0.0001768	Pa×s	645.57	Calculated Property
η	0.0001508	Pa×s	671.41	Calculated Property
η	0.0001301	Pa×s	697.26	Calculated Property
η	0.0001134	Pa×s	723.10	Calculated Property
η	0.0000998	Pa×s	748.94	Calculated Property

Similar Compounds

Find more compounds similar to 4-Butylbenzoic acid, 2,4,5-trichlorophenyl 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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