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

InChI

InChI=1S/C17H11Cl3O4/c1-10-4-2-3-5-14(10)23-15(21)6-7-16(22)24-17-12(19)8-11(18)9-13(17)20/h2-9H,1H3/b7-6+

InChI Key

BNXQODRHCKXXSC-VOTSOKGWSA-N

Formula

C17H11Cl3O4

SMILES

Cc1ccccc1OC(=O)C=CC(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

385.63

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	47.84	kJ/mol	Joback Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
logPoct/wat	5.022		Crippen Calculated Property
McVol	250.170	ml/mol	McGowan Calculated Property
Inp	[2639.00; 2639.00]
Inp	2639.00		NIST
Inp	2639.00		NIST
Tboil	628.07	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[320.69; 657.61]	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			5.21300e+01
Coefficient B			1.15382e+00
Coefficient C			-6.51040e-04
Coefficient D			1.02700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	320.69	J/mol×K	273.00	Calculated Property
Cp,gas	383.39	J/mol×K	353.78	Calculated Property
Cp,gas	439.02	J/mol×K	434.56	Calculated Property
Cp,gas	487.89	J/mol×K	515.33	Calculated Property
Cp,gas	530.34	J/mol×K	596.11	Calculated Property
Cp,gas	566.70	J/mol×K	676.89	Calculated Property
Cp,gas	597.27	J/mol×K	757.67	Calculated Property
Cp,gas	622.40	J/mol×K	838.44	Calculated Property
Cp,gas	642.41	J/mol×K	919.22	Calculated Property
Cp,gas	657.61	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003133; 0.0000581]	Pa×s	[553.61; 798.42]	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			-1.35641e+01
Coefficient B			3.04260e+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.			553.61
Temperature range, max.			798.42
η	0.0003133	Pa×s	553.61	Calculated Property
η	0.0002422	Pa×s	580.81	Calculated Property
η	0.0001916	Pa×s	608.01	Calculated Property
η	0.0001547	Pa×s	635.21	Calculated Property
η	0.0001271	Pa×s	662.41	Calculated Property
η	0.0001060	Pa×s	689.61	Calculated Property
η	0.0000897	Pa×s	716.81	Calculated Property
η	0.0000768	Pa×s	744.01	Calculated Property
η	0.0000665	Pa×s	771.22	Calculated Property
η	0.0000581	Pa×s	798.42	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-methylphenyl 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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