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

InChI

InChI=1S/C21H13Cl3O4/c22-16-10-17(23)21(18(24)11-16)28-20(26)8-7-19(25)27-12-13-5-6-14-3-1-2-4-15(14)9-13/h1-11H,12H2/b8-7+

InChI Key

XBXWHVZVHWETCP-BQYQJAHWSA-N

Formula

C21H13Cl3O4

SMILES

O=C(/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl)OCc1ccc2ccccc2c1

Molecular Weight¹

435.69

• 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).
• 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

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, 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	[364.55; 773.19]	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			1.70510e+01
Coefficient B			1.53010e+00
Coefficient C			-1.00536e-03
Coefficient D			2.31400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	364.55	J/mol×K	273.00	Calculated Property
Cp,gas	442.78	J/mol×K	353.78	Calculated Property
Cp,gas	511.10	J/mol×K	434.56	Calculated Property
Cp,gas	570.24	J/mol×K	515.33	Calculated Property
Cp,gas	620.92	J/mol×K	596.11	Calculated Property
Cp,gas	663.89	J/mol×K	676.89	Calculated Property
Cp,gas	699.87	J/mol×K	757.67	Calculated Property
Cp,gas	729.59	J/mol×K	838.44	Calculated Property
Cp,gas	753.79	J/mol×K	919.22	Calculated Property
Cp,gas	773.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002825; 0.0000695]	Pa×s	[631.39; 881.50]	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			-1.31161e+01
Coefficient B			3.12168e+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.			631.39
Temperature range, max.			881.50
η	0.0002825	Pa×s	631.39	Calculated Property
η	0.0002293	Pa×s	659.18	Calculated Property
η	0.0001893	Pa×s	686.97	Calculated Property
η	0.0001587	Pa×s	714.76	Calculated Property
η	0.0001348	Pa×s	742.55	Calculated Property
η	0.0001158	Pa×s	770.34	Calculated Property
η	0.0001006	Pa×s	798.13	Calculated Property
η	0.0000882	Pa×s	825.92	Calculated Property
η	0.0000779	Pa×s	853.71	Calculated Property
η	0.0000695	Pa×s	881.50	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,6-trichlorophenyl naphth-2-ylmethyl 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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