Chemical Properties of 4-Bromobutyric acid, 2,2,2-trichloroethyl ester

InChI

InChI=1S/C6H8BrCl3O2/c7-3-1-2-5(11)12-4-6(8,9)10/h1-4H2

InChI Key

BMKUEJKAWLEGCS-UHFFFAOYSA-N

Formula

C6H8BrCl3O2

SMILES

O=C(CCCBr)OCC(Cl)(Cl)Cl

Molecular Weight¹

298.39

• 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).
• 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, 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	[201.84; 372.33]	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			4.52340e+01
Coefficient B			7.03400e-01
Coefficient C			-5.12400e-04
Coefficient D			1.36100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	201.84	J/mol×K	273.00	Calculated Property
Cp,gas	235.98	J/mol×K	353.78	Calculated Property
Cp,gas	265.31	J/mol×K	434.56	Calculated Property
Cp,gas	290.27	J/mol×K	515.33	Calculated Property
Cp,gas	311.29	J/mol×K	596.11	Calculated Property
Cp,gas	328.80	J/mol×K	676.89	Calculated Property
Cp,gas	343.23	J/mol×K	757.67	Calculated Property
Cp,gas	355.00	J/mol×K	838.44	Calculated Property
Cp,gas	364.56	J/mol×K	919.22	Calculated Property
Cp,gas	372.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027774; 0.0002564]	Pa×s	[351.69; 552.66]	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			-1.24386e+01
Coefficient B			2.30440e+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.			351.69
Temperature range, max.			552.66
η	0.0027774	Pa×s	351.69	Calculated Property
η	0.0018782	Pa×s	374.02	Calculated Property
η	0.0013274	Pa×s	396.35	Calculated Property
η	0.0009735	Pa×s	418.68	Calculated Property
η	0.0007367	Pa×s	441.01	Calculated Property
η	0.0005727	Pa×s	463.34	Calculated Property
η	0.0004556	Pa×s	485.67	Calculated Property
η	0.0003699	Pa×s	508.00	Calculated Property
η	0.0003056	Pa×s	530.33	Calculated Property
η	0.0002564	Pa×s	552.66	Calculated Property

Similar Compounds

Find more compounds similar to 4-Bromobutyric acid, 2,2,2-trichloroethyl 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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