Chemical Properties of 2,4-Ditert-butyl-6-chlorophenyl trichloroacetate (CAS 116436-41-0)

InChI

InChI=1S/C16H20Cl4O2/c1-14(2,3)9-7-10(15(4,5)6)12(11(17)8-9)22-13(21)16(18,19)20/h7-8H,1-6H3

InChI Key

ZNVSRBLEMSVUKT-UHFFFAOYSA-N

Formula

C16H20Cl4O2

SMILES

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

Molecular Weight¹

386.14

CAS

116436-41-0

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, 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	[360.87; 762.73]	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			8.90000e-01
Coefficient B			1.61632e+00
Coefficient C			-1.17908e-03
Coefficient D			3.24600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	360.87	J/mol×K	273.00	Calculated Property
Cp,gas	439.51	J/mol×K	353.78	Calculated Property
Cp,gas	507.25	J/mol×K	434.56	Calculated Property
Cp,gas	565.13	J/mol×K	515.33	Calculated Property
Cp,gas	614.17	J/mol×K	596.11	Calculated Property
Cp,gas	655.40	J/mol×K	676.89	Calculated Property
Cp,gas	689.84	J/mol×K	757.67	Calculated Property
Cp,gas	718.53	J/mol×K	838.44	Calculated Property
Cp,gas	742.48	J/mol×K	919.22	Calculated Property
Cp,gas	762.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004636; 0.0000532]	Pa×s	[503.33; 731.40]	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			-1.46168e+01
Coefficient B			3.49326e+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.			503.33
Temperature range, max.			731.40
η	0.0004636	Pa×s	503.33	Calculated Property
η	0.0003324	Pa×s	528.67	Calculated Property
η	0.0002457	Pa×s	554.01	Calculated Property
η	0.0001865	Pa×s	579.35	Calculated Property
η	0.0001448	Pa×s	604.69	Calculated Property
η	0.0001148	Pa×s	630.04	Calculated Property
η	0.0000927	Pa×s	655.38	Calculated Property
η	0.0000760	Pa×s	680.72	Calculated Property
η	0.0000632	Pa×s	706.06	Calculated Property
η	0.0000532	Pa×s	731.40	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Ditert-butyl-6-chlorophenyl trichloroacetate.

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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