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

InChI

InChI=1S/C16H16Cl4O4/c1-9(2)4-3-7-23-12(21)5-6-13(22)24-11-8-10(17)14(18)16(20)15(11)19/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+

InChI Key

ZIJTYAMLAPSFSL-AATRIKPKSA-N

Formula

C16H16Cl4O4

SMILES

CC(C)CCCOC(=O)C=CC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1Cl

Molecular Weight¹

414.11

• 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	[369.82; 733.35]	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			9.81530e+01
Coefficient B			1.15044e+00
Coefficient C			-5.89040e-04
Coefficient D			7.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	369.82	J/mol×K	273.00	Calculated Property
Cp,gas	434.70	J/mol×K	353.78	Calculated Property
Cp,gas	492.91	J/mol×K	434.56	Calculated Property
Cp,gas	544.68	J/mol×K	515.33	Calculated Property
Cp,gas	590.26	J/mol×K	596.11	Calculated Property
Cp,gas	629.88	J/mol×K	676.89	Calculated Property
Cp,gas	663.76	J/mol×K	757.67	Calculated Property
Cp,gas	692.14	J/mol×K	838.44	Calculated Property
Cp,gas	715.26	J/mol×K	919.22	Calculated Property
Cp,gas	733.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003518; 0.0000554]	Pa×s	[530.84; 773.92]	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			-1.38379e+01
Coefficient B			3.12416e+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.			530.84
Temperature range, max.			773.92
η	0.0003518	Pa×s	530.84	Calculated Property
η	0.0002645	Pa×s	557.85	Calculated Property
η	0.0002043	Pa×s	584.86	Calculated Property
η	0.0001614	Pa×s	611.87	Calculated Property
η	0.0001300	Pa×s	638.88	Calculated Property
η	0.0001066	Pa×s	665.89	Calculated Property
η	0.0000888	Pa×s	692.89	Calculated Property
η	0.0000750	Pa×s	719.90	Calculated Property
η	0.0000641	Pa×s	746.91	Calculated Property
η	0.0000554	Pa×s	773.92	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, isohexyl 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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