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

InChI

InChI=1S/C20H11Cl3O4/c21-14-10-16(22)20(17(23)11-14)27-19(25)8-7-18(24)26-15-6-5-12-3-1-2-4-13(12)9-15/h1-11H/b8-7+

InChI Key

BYYLOIXMTNKTQP-BQYQJAHWSA-N

Formula

C20H11Cl3O4

SMILES

O=C(/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1ccc2ccccc2c1

Molecular Weight¹

421.66

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	52.63	kJ/mol	Joback Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
logPoct/wat	5.867		Crippen Calculated Property
McVol	272.980	ml/mol	McGowan Calculated Property
Inp	[3156.00; 3156.00]
Inp	3156.00		NIST
Inp	3156.00		NIST
Tfus	410.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[343.33; 721.60]	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			1.79600e+01
Coefficient B			1.43510e+00
Coefficient C			-9.50960e-04
Coefficient D			2.19500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	343.33	J/mol×K	273.00	Calculated Property
Cp,gas	416.36	J/mol×K	353.78	Calculated Property
Cp,gas	480.03	J/mol×K	434.56	Calculated Property
Cp,gas	535.01	J/mol×K	515.33	Calculated Property
Cp,gas	582.01	J/mol×K	596.11	Calculated Property
Cp,gas	621.73	J/mol×K	676.89	Calculated Property
Cp,gas	654.85	J/mol×K	757.67	Calculated Property
Cp,gas	682.07	J/mol×K	838.44	Calculated Property
Cp,gas	704.09	J/mol×K	919.22	Calculated Property
Cp,gas	721.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003135; 0.0000779]	Pa×s	[620.12; 867.42]	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			-1.29498e+01
Coefficient B			3.02752e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			620.12
Temperature range, max.			867.42
η	0.0003135	Pa×s	620.12	Calculated Property
η	0.0002549	Pa×s	647.60	Calculated Property
η	0.0002107	Pa×s	675.07	Calculated Property
η	0.0001768	Pa×s	702.55	Calculated Property
η	0.0001503	Pa×s	730.03	Calculated Property
η	0.0001293	Pa×s	757.51	Calculated Property
η	0.0001124	Pa×s	784.98	Calculated Property
η	0.0000987	Pa×s	812.46	Calculated Property
η	0.0000874	Pa×s	839.94	Calculated Property
η	0.0000779	Pa×s	867.42	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, naphth-2-yl 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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