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

InChI

InChI=1S/C18H21Cl3O4/c1-2-3-4-5-6-7-10-24-16(22)8-9-17(23)25-18-14(20)11-13(19)12-15(18)21/h8-9,11-12H,2-7,10H2,1H3/b9-8+

InChI Key

CEIGQFJBTNZSFB-CMDGGOBGSA-N

Formula

C18H21Cl3O4

SMILES

CCCCCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

407.72

• 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).
• Δ_vapH° : Enthalpy of vaporization 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[396.61; 830.77]	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			7.08270e+01
Coefficient B			1.38722e+00
Coefficient C			-7.41280e-04
Coefficient D			1.14000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	396.61	J/mol×K	273.00	Calculated Property
Cp,gas	473.86	J/mol×K	353.78	Calculated Property
Cp,gas	543.02	J/mol×K	434.56	Calculated Property
Cp,gas	604.45	J/mol×K	515.33	Calculated Property
Cp,gas	658.50	J/mol×K	596.11	Calculated Property
Cp,gas	705.54	J/mol×K	676.89	Calculated Property
Cp,gas	745.92	J/mol×K	757.67	Calculated Property
Cp,gas	780.02	J/mol×K	838.44	Calculated Property
Cp,gas	808.18	J/mol×K	919.22	Calculated Property
Cp,gas	830.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003636; 0.0000542]	Pa×s	[525.94; 770.46]	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			-1.39174e+01
Coefficient B			3.15460e+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.			525.94
Temperature range, max.			770.46
η	0.0003636	Pa×s	525.94	Calculated Property
η	0.0002708	Pa×s	553.11	Calculated Property
η	0.0002074	Pa×s	580.28	Calculated Property
η	0.0001626	Pa×s	607.45	Calculated Property
η	0.0001302	Pa×s	634.62	Calculated Property
η	0.0001062	Pa×s	661.79	Calculated Property
η	0.0000880	Pa×s	688.96	Calculated Property
η	0.0000739	Pa×s	716.12	Calculated Property
η	0.0000629	Pa×s	743.29	Calculated Property
η	0.0000542	Pa×s	770.46	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, octyl 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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