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

InChI

InChI=1S/C16H8Cl4O4/c17-9-7-11(19)16(12(20)8-9)24-15(22)6-5-14(21)23-13-4-2-1-3-10(13)18/h1-8H/b6-5+

InChI Key

PSKIHICXNAWKPY-AATRIKPKSA-N

Formula

C16H8Cl4O4

SMILES

O=C(C=CC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1ccccc1Cl

Molecular Weight¹

406.04

• 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).
• IE : Ionization energy (eV).
• 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

Property	Value	Unit	Source
ΔfusH°	49.45	kJ/mol	Joback Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
logPoct/wat	5.367		Crippen Calculated Property
McVol	248.320	ml/mol	McGowan Calculated Property
Inp	[2735.00; 2735.00]
Inp	2735.00		NIST
Inp	2735.00		NIST

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, 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	[312.88; 614.29]	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			6.59300e+01
Coefficient B			1.06560e+00
Coefficient C			-6.17040e-04
Coefficient D			9.98000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	312.88	J/mol×K	273.00	Calculated Property
Cp,gas	370.11	J/mol×K	353.78	Calculated Property
Cp,gas	420.66	J/mol×K	434.56	Calculated Property
Cp,gas	464.86	J/mol×K	515.33	Calculated Property
Cp,gas	503.02	J/mol×K	596.11	Calculated Property
Cp,gas	535.46	J/mol×K	676.89	Calculated Property
Cp,gas	562.49	J/mol×K	757.67	Calculated Property
Cp,gas	584.43	J/mol×K	838.44	Calculated Property
Cp,gas	601.59	J/mol×K	919.22	Calculated Property
Cp,gas	614.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002870; 0.0000572]	Pa×s	[572.26; 812.75]	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			-1.36075e+01
Coefficient B			3.11976e+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.			572.26
Temperature range, max.			812.75
η	0.0002870	Pa×s	572.26	Calculated Property
η	0.0002251	Pa×s	598.98	Calculated Property
η	0.0001802	Pa×s	625.70	Calculated Property
η	0.0001469	Pa×s	652.42	Calculated Property
η	0.0001217	Pa×s	679.15	Calculated Property
η	0.0001023	Pa×s	705.87	Calculated Property
η	0.0000871	Pa×s	732.59	Calculated Property
η	0.0000749	Pa×s	759.31	Calculated Property
η	0.0000652	Pa×s	786.03	Calculated Property
η	0.0000572	Pa×s	812.75	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-chlorophenyl 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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