Chemical Properties of 6-Bromohexanoic acid, 2,3,4,6-tetrachlorophenyl ester

InChI

InChI=1S/C12H11BrCl4O2/c13-5-3-1-2-4-9(18)19-12-8(15)6-7(14)10(16)11(12)17/h6H,1-5H2

InChI Key

PESHYZZXVVLVSU-UHFFFAOYSA-N

Formula

C12H11BrCl4O2

SMILES

O=C(CCCCCBr)Oc1c(Cl)cc(Cl)c(Cl)c1Cl

Molecular Weight¹

408.93

• 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.
• 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	[296.94; 558.00]	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			1.00435e+02
Coefficient B			8.37500e-01
Coefficient C			-4.50440e-04
Coefficient D			7.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	296.94	J/mol×K	273.00	Calculated Property
Cp,gas	343.47	J/mol×K	353.78	Calculated Property
Cp,gas	385.10	J/mol×K	434.56	Calculated Property
Cp,gas	422.05	J/mol×K	515.33	Calculated Property
Cp,gas	454.55	J/mol×K	596.11	Calculated Property
Cp,gas	482.81	J/mol×K	676.89	Calculated Property
Cp,gas	507.07	J/mol×K	757.67	Calculated Property
Cp,gas	527.53	J/mol×K	838.44	Calculated Property
Cp,gas	544.43	J/mol×K	919.22	Calculated Property
Cp,gas	557.99	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005195; 0.0001330]	Pa×s	[523.31; 718.10]	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			-1.25854e+01
Coefficient B			2.62852e+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.			523.31
Temperature range, max.			718.10
η	0.0005195	Pa×s	523.31	Calculated Property
η	0.0004256	Pa×s	544.95	Calculated Property
η	0.0003540	Pa×s	566.60	Calculated Property
η	0.0002984	Pa×s	588.24	Calculated Property
η	0.0002547	Pa×s	609.88	Calculated Property
η	0.0002197	Pa×s	631.53	Calculated Property
η	0.0001914	Pa×s	653.17	Calculated Property
η	0.0001682	Pa×s	674.82	Calculated Property
η	0.0001490	Pa×s	696.46	Calculated Property
η	0.0001330	Pa×s	718.10	Calculated Property

Similar Compounds

Find more compounds similar to 6-Bromohexanoic acid, 2,3,4,6-tetrachlorophenyl 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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