Chemical Properties of 2,4-Di-tert-butyl-6-chlorophenyl benzoate

InChI

InChI=1S/C21H25ClO2/c1-20(2,3)15-12-16(21(4,5)6)18(17(22)13-15)24-19(23)14-10-8-7-9-11-14/h7-13H,1-6H3

InChI Key

KMADBTVKBVDACU-UHFFFAOYSA-N

Formula

C21H25ClO2

SMILES

CC(C)(C)c1cc(Cl)c(OC(=O)c2ccccc2)c(C(C)(C)C)c1

Molecular Weight¹

344.88

• 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).
• 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).
• 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 vaporization at standard conditions, 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	[370.93; 875.88]	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			-5.17600e+01
Coefficient B			1.86622e+00
Coefficient C			-1.24928e-03
Coefficient D			3.10700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	370.93	J/mol×K	273.00	Calculated Property
Cp,gas	465.87	J/mol×K	353.78	Calculated Property
Cp,gas	548.80	J/mol×K	434.56	Calculated Property
Cp,gas	620.72	J/mol×K	515.33	Calculated Property
Cp,gas	682.60	J/mol×K	596.11	Calculated Property
Cp,gas	735.43	J/mol×K	676.89	Calculated Property
Cp,gas	780.19	J/mol×K	757.67	Calculated Property
Cp,gas	817.86	J/mol×K	838.44	Calculated Property
Cp,gas	849.43	J/mol×K	919.22	Calculated Property
Cp,gas	875.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004871; 0.0000507]	Pa×s	[493.92; 753.60]	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			-1.41928e+01
Coefficient B			3.24298e+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.			493.92
Temperature range, max.			753.60
η	0.0004871	Pa×s	493.92	Calculated Property
η	0.0003390	Pa×s	522.77	Calculated Property
η	0.0002451	Pa×s	551.63	Calculated Property
η	0.0001830	Pa×s	580.48	Calculated Property
η	0.0001405	Pa×s	609.33	Calculated Property
η	0.0001104	Pa×s	638.19	Calculated Property
η	0.0000886	Pa×s	667.04	Calculated Property
η	0.0000724	Pa×s	695.89	Calculated Property
η	0.0000602	Pa×s	724.75	Calculated Property
η	0.0000507	Pa×s	753.60	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Di-tert-butyl-6-chlorophenyl benzoate.

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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