Chemical Properties of Fumaric acid, pentachlorophenyl propyl ester

InChI

InChI=1S/C13H9Cl5O4/c1-2-5-21-6(19)3-4-7(20)22-13-11(17)9(15)8(14)10(16)12(13)18/h3-4H,2,5H2,1H3/b4-3+

InChI Key

SZMBLVSWIKXQFX-ONEGZZNKSA-N

Formula

C13H9Cl5O4

SMILES

CCCOC(=O)C=CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Molecular Weight¹

406.47

• 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	[322.45; 583.27]	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			1.29752e+02
Coefficient B			8.06820e-01
Coefficient C			-3.76000e-04
Coefficient D			2.27000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	322.45	J/mol×K	273.00	Calculated Property
Cp,gas	369.13	J/mol×K	353.78	Calculated Property
Cp,gas	411.22	J/mol×K	434.56	Calculated Property
Cp,gas	448.79	J/mol×K	515.33	Calculated Property
Cp,gas	481.90	J/mol×K	596.11	Calculated Property
Cp,gas	510.64	J/mol×K	676.89	Calculated Property
Cp,gas	535.08	J/mol×K	757.67	Calculated Property
Cp,gas	555.28	J/mol×K	838.44	Calculated Property
Cp,gas	571.32	J/mol×K	919.22	Calculated Property
Cp,gas	583.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003184; 0.0000761]	Pa×s	[554.47; 760.92]	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			-1.33255e+01
Coefficient B			2.92392e+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.			554.47
Temperature range, max.			760.92
η	0.0003184	Pa×s	554.47	Calculated Property
η	0.0002582	Pa×s	577.41	Calculated Property
η	0.0002128	Pa×s	600.35	Calculated Property
η	0.0001779	Pa×s	623.29	Calculated Property
η	0.0001506	Pa×s	646.23	Calculated Property
η	0.0001290	Pa×s	669.17	Calculated Property
η	0.0001116	Pa×s	692.11	Calculated Property
η	0.0000974	Pa×s	715.05	Calculated Property
η	0.0000858	Pa×s	737.98	Calculated Property
η	0.0000761	Pa×s	760.92	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, pentachlorophenyl propyl 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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