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

InChI

InChI=1S/C13H5BrCl4O2/c14-7-4-2-1-3-6(7)13(19)20-12-9(16)5-8(15)10(17)11(12)18/h1-5H

InChI Key

GIJROKHYRHDZQH-UHFFFAOYSA-N

Formula

C13H5BrCl4O2

SMILES

O=C(Oc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1Br

Molecular Weight¹

414.89

• 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).
• 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

Property	Value	Unit	Source
ΔfH°gas	-191.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.00	kJ/mol	Joback Calculated Property
logPoct/wat	6.282		Crippen Calculated Property
McVol	220.410	ml/mol	McGowan Calculated Property
Inp	[2694.00; 2694.00]
Inp	2694.00		NIST
Inp	2694.00		NIST
Tboil	636.06	K	Relay (1.0) Calculated Property
Tfus	368.70	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[263.44; 488.02]	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			7.99200e+01
Coefficient B			7.94100e-01
Coefficient C			-4.69000e-04
Coefficient D			8.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.44	J/mol×K	273.00	Calculated Property
Cp,gas	305.83	J/mol×K	353.78	Calculated Property
Cp,gas	343.25	J/mol×K	434.56	Calculated Property
Cp,gas	375.95	J/mol×K	515.33	Calculated Property
Cp,gas	404.22	J/mol×K	596.11	Calculated Property
Cp,gas	428.29	J/mol×K	676.89	Calculated Property
Cp,gas	448.45	J/mol×K	757.67	Calculated Property
Cp,gas	464.95	J/mol×K	838.44	Calculated Property
Cp,gas	478.05	J/mol×K	919.22	Calculated Property
Cp,gas	488.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003922; 0.0001115]	Pa×s	[573.52; 782.18]	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			-1.25600e+01
Coefficient B			2.70484e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			573.52
Temperature range, max.			782.18
η	0.0003922	Pa×s	573.52	Calculated Property
η	0.0003265	Pa×s	596.70	Calculated Property
η	0.0002756	Pa×s	619.89	Calculated Property
η	0.0002355	Pa×s	643.07	Calculated Property
η	0.0002034	Pa×s	666.26	Calculated Property
η	0.0001775	Pa×s	689.44	Calculated Property
η	0.0001562	Pa×s	712.62	Calculated Property
η	0.0001386	Pa×s	735.81	Calculated Property
η	0.0001239	Pa×s	758.99	Calculated Property
η	0.0001115	Pa×s	782.18	Calculated Property

Similar Compounds

Find more compounds similar to 2-Bromobenzoic 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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