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

InChI

InChI=1S/C25H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-31-23(29)15-16-24(30)32-25-21(27)18-20(26)19-22(25)28/h15-16,18-19H,2-14,17H2,1H3/b16-15+

InChI Key

YGMVWIAHCKPRDU-FOCLMDBBSA-N

Formula

C25H35Cl3O4

SMILES

CCCCCCCCCCCCCCCOC(=O)C=CC(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

505.90

• 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	[545.11; 1191.90]	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			6.44640e+01
Coefficient B			2.05222e+00
Coefficient C			-1.12208e-03
Coefficient D			1.97300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	545.11	J/mol×K	273.00	Calculated Property
Cp,gas	658.79	J/mol×K	353.78	Calculated Property
Cp,gas	760.57	J/mol×K	434.56	Calculated Property
Cp,gas	851.05	J/mol×K	515.33	Calculated Property
Cp,gas	930.88	J/mol×K	596.11	Calculated Property
Cp,gas	1000.67	J/mol×K	676.89	Calculated Property
Cp,gas	1061.04	J/mol×K	757.67	Calculated Property
Cp,gas	1112.62	J/mol×K	838.44	Calculated Property
Cp,gas	1156.03	J/mol×K	919.22	Calculated Property
Cp,gas	1191.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001524; 0.0000195]	Pa×s	[604.83; 897.11]	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			-1.50946e+01
Coefficient B			3.81372e+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.			604.83
Temperature range, max.			897.11
η	0.0001524	Pa×s	604.83	Calculated Property
η	0.0001105	Pa×s	637.31	Calculated Property
η	0.0000827	Pa×s	669.78	Calculated Property
η	0.0000635	Pa×s	702.26	Calculated Property
η	0.0000500	Pa×s	734.73	Calculated Property
η	0.0000401	Pa×s	767.21	Calculated Property
η	0.0000328	Pa×s	799.68	Calculated Property
η	0.0000272	Pa×s	832.16	Calculated Property
η	0.0000229	Pa×s	864.63	Calculated Property
η	0.0000195	Pa×s	897.11	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, pentadecyl 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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