Chemical Properties of 2,4-Ditert-butylphenyl 2,2-dichloropropanoate (CAS 116402-58-5)

InChI

InChI=1S/C17H24Cl2O2/c1-15(2,3)11-8-9-13(12(10-11)16(4,5)6)21-14(20)17(7,18)19/h8-10H,1-7H3

InChI Key

FMBVLXLQSTUNDN-UHFFFAOYSA-N

Formula

C17H24Cl2O2

SMILES

CC(Cl)(Cl)C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C

Molecular Weight¹

331.28

CAS

116402-58-5

• 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).
• 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	[352.73; 800.82]	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			-4.01000e+01
Coefficient B			1.75724e+00
Coefficient C			-1.25972e-03
Coefficient D			3.43400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	352.73	J/mol×K	273.00	Calculated Property
Cp,gas	439.11	J/mol×K	353.78	Calculated Property
Cp,gas	513.81	J/mol×K	434.56	Calculated Property
Cp,gas	577.92	J/mol×K	515.33	Calculated Property
Cp,gas	632.51	J/mol×K	596.11	Calculated Property
Cp,gas	678.68	J/mol×K	676.89	Calculated Property
Cp,gas	717.51	J/mol×K	757.67	Calculated Property
Cp,gas	750.08	J/mol×K	838.44	Calculated Property
Cp,gas	777.49	J/mol×K	919.22	Calculated Property
Cp,gas	800.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008921; 0.0000637]	Pa×s	[442.24; 684.78]	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			-1.44750e+01
Coefficient B			3.29604e+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.			442.24
Temperature range, max.			684.78
η	0.0008921	Pa×s	442.24	Calculated Property
η	0.0005814	Pa×s	469.19	Calculated Property
η	0.0003970	Pa×s	496.14	Calculated Property
η	0.0002819	Pa×s	523.09	Calculated Property
η	0.0002070	Pa×s	550.03	Calculated Property
η	0.0001565	Pa×s	576.98	Calculated Property
η	0.0001213	Pa×s	603.93	Calculated Property
η	0.0000961	Pa×s	630.88	Calculated Property
η	0.0000776	Pa×s	657.83	Calculated Property
η	0.0000637	Pa×s	684.78	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Ditert-butylphenyl 2,2-dichloropropanoate.

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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