Chemical Properties of Fumaric acid, 4-bromophenyl 2,4,6-trichlorophenyl ester

InChI

InChI=1S/C16H8BrCl3O4/c17-9-1-3-11(4-2-9)23-14(21)5-6-15(22)24-16-12(19)7-10(18)8-13(16)20/h1-8H/b6-5+

InChI Key

DHNXVKLXNOPOQA-AATRIKPKSA-N

Formula

C16H8BrCl3O4

SMILES

O=C(/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1ccc(Br)cc1

Molecular Weight¹

450.50

• 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).
• IE : Ionization energy (eV).
• 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, 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	[313.46; 615.09]	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			6.12300e+01
Coefficient B			1.09700e+00
Coefficient C			-6.68040e-04
Coefficient D			1.24900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	313.46	J/mol×K	273.00	Calculated Property
Cp,gas	371.24	J/mol×K	353.78	Calculated Property
Cp,gas	422.04	J/mol×K	434.56	Calculated Property
Cp,gas	466.23	J/mol×K	515.33	Calculated Property
Cp,gas	504.23	J/mol×K	596.11	Calculated Property
Cp,gas	536.43	J/mol×K	676.89	Calculated Property
Cp,gas	563.22	J/mol×K	757.67	Calculated Property
Cp,gas	585.00	J/mol×K	838.44	Calculated Property
Cp,gas	602.16	J/mol×K	919.22	Calculated Property
Cp,gas	615.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002345; 0.0000519]	Pa×s	[602.14; 837.34]	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			-1.37276e+01
Coefficient B			3.23322e+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.			602.14
Temperature range, max.			837.34
η	0.0002345	Pa×s	602.14	Calculated Property
η	0.0001876	Pa×s	628.27	Calculated Property
η	0.0001527	Pa×s	654.41	Calculated Property
η	0.0001263	Pa×s	680.54	Calculated Property
η	0.0001060	Pa×s	706.68	Calculated Property
η	0.0000900	Pa×s	732.81	Calculated Property
η	0.0000773	Pa×s	758.94	Calculated Property
η	0.0000671	Pa×s	785.08	Calculated Property
η	0.0000588	Pa×s	811.21	Calculated Property
η	0.0000519	Pa×s	837.34	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-bromophenyl 2,4,6-trichlorophenyl 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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