Chemical Properties of 2,4-Ditert-butyl-6-chlorophenyl phenylacetate (CAS 116296-26-5)

InChI

InChI=1S/C22H27ClO2/c1-21(2,3)16-13-17(22(4,5)6)20(18(23)14-16)25-19(24)12-15-10-8-7-9-11-15/h7-11,13-14H,12H2,1-6H3

InChI Key

NSDNNCDBSGFZIE-UHFFFAOYSA-N

Formula

C22H27ClO2

SMILES

CC(C)(C)c1cc(Cl)c(OC(=O)Cc2ccccc2)c(C(C)(C)C)c1

Molecular Weight¹

358.90

CAS

116296-26-5

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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, Enthalpy of formation 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	[392.15; 927.47]	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			-5.26690e+01
Coefficient B			1.96122e+00
Coefficient C			-1.30368e-03
Coefficient D			3.22600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	392.15	J/mol×K	273.00	Calculated Property
Cp,gas	492.28	J/mol×K	353.78	Calculated Property
Cp,gas	579.88	J/mol×K	434.56	Calculated Property
Cp,gas	655.95	J/mol×K	515.33	Calculated Property
Cp,gas	721.51	J/mol×K	596.11	Calculated Property
Cp,gas	777.59	J/mol×K	676.89	Calculated Property
Cp,gas	825.21	J/mol×K	757.67	Calculated Property
Cp,gas	865.38	J/mol×K	838.44	Calculated Property
Cp,gas	899.13	J/mol×K	919.22	Calculated Property
Cp,gas	927.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004324; 0.0000453]	Pa×s	[505.19; 767.20]	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			-1.43519e+01
Coefficient B			3.33714e+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.			505.19
Temperature range, max.			767.20
η	0.0004324	Pa×s	505.19	Calculated Property
η	0.0003017	Pa×s	534.30	Calculated Property
η	0.0002185	Pa×s	563.41	Calculated Property
η	0.0001633	Pa×s	592.53	Calculated Property
η	0.0001254	Pa×s	621.64	Calculated Property
η	0.0000987	Pa×s	650.75	Calculated Property
η	0.0000792	Pa×s	679.86	Calculated Property
η	0.0000648	Pa×s	708.97	Calculated Property
η	0.0000538	Pa×s	738.08	Calculated Property
η	0.0000453	Pa×s	767.20	Calculated Property

Similar Compounds

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

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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