Chemical Properties of Fumaric acid, isobutyl 2,3,4,5-tetrachlorophenyl ester

InChI

InChI=1S/C14H12Cl4O4/c1-7(2)6-21-10(19)3-4-11(20)22-9-5-8(15)12(16)14(18)13(9)17/h3-5,7H,6H2,1-2H3/b4-3+

InChI Key

LSWQEYJKXOOGPU-ONEGZZNKSA-N

Formula

C14H12Cl4O4

SMILES

CC(C)COC(=O)/C=C/C(=O)Oc1cc(Cl)c(Cl)c(Cl)c1Cl

Molecular Weight¹

386.06

• 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	[327.40; 630.17]	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			9.99710e+01
Coefficient B			9.60440e-01
Coefficient C			-4.80240e-04
Coefficient D			5.00000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	327.40	J/mol×K	273.00	Calculated Property
Cp,gas	381.86	J/mol×K	353.78	Calculated Property
Cp,gas	430.75	J/mol×K	434.56	Calculated Property
Cp,gas	474.22	J/mol×K	515.33	Calculated Property
Cp,gas	512.44	J/mol×K	596.11	Calculated Property
Cp,gas	545.55	J/mol×K	676.89	Calculated Property
Cp,gas	573.73	J/mol×K	757.67	Calculated Property
Cp,gas	597.11	J/mol×K	838.44	Calculated Property
Cp,gas	615.88	J/mol×K	919.22	Calculated Property
Cp,gas	630.17	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004376; 0.0000699]	Pa×s	[508.30; 744.81]	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			-1.35100e+01
Coefficient B			2.93584e+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.			508.30
Temperature range, max.			744.81
η	0.0004376	Pa×s	508.30	Calculated Property
η	0.0003294	Pa×s	534.58	Calculated Property
η	0.0002547	Pa×s	560.86	Calculated Property
η	0.0002015	Pa×s	587.14	Calculated Property
η	0.0001626	Pa×s	613.42	Calculated Property
η	0.0001336	Pa×s	639.70	Calculated Property
η	0.0001115	Pa×s	665.98	Calculated Property
η	0.0000943	Pa×s	692.25	Calculated Property
η	0.0000808	Pa×s	718.53	Calculated Property
η	0.0000699	Pa×s	744.81	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, isobutyl 2,3,4,5-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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