Chemical Properties of Fumaric acid, 4-methoxyphenyl 8-chlorooctyl ester

InChI

InChI=1S/C19H25ClO5/c1-23-16-8-10-17(11-9-16)25-19(22)13-12-18(21)24-15-7-5-3-2-4-6-14-20/h8-13H,2-7,14-15H2,1H3/b13-12+

InChI Key

WXBNGDVCNJWEHF-OUKQBFOZSA-N

Formula

C19H25ClO5

SMILES

COc1ccc(OC(=O)C=CC(=O)OCCCCCCCCCl)cc1

Molecular Weight¹

368.85

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	52.94	kJ/mol	Joback Calculated Property
IE	8.63	eV	Relay (1.0) Calculated Property
logPoct/wat	4.279		Crippen Calculated Property
McVol	283.500	ml/mol	McGowan Calculated Property
Inp	[2904.00; 2904.00]
Inp	2904.00		NIST
Inp	2904.00		NIST
Tboil	649.92	K	Relay (1.0) Calculated Property
Tfus	322.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[401.32; 890.40]	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			4.10380e+01
Coefficient B			1.52442e+00
Coefficient C			-7.77960e-04
Coefficient D			1.02900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	401.32	J/mol×K	273.00	Calculated Property
Cp,gas	487.53	J/mol×K	353.78	Calculated Property
Cp,gas	565.02	J/mol×K	434.56	Calculated Property
Cp,gas	634.10	J/mol×K	515.33	Calculated Property
Cp,gas	695.11	J/mol×K	596.11	Calculated Property
Cp,gas	748.37	J/mol×K	676.89	Calculated Property
Cp,gas	794.20	J/mol×K	757.67	Calculated Property
Cp,gas	832.93	J/mol×K	838.44	Calculated Property
Cp,gas	864.89	J/mol×K	919.22	Calculated Property
Cp,gas	890.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004977; 0.0000479]	Pa×s	[474.56; 735.60]	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			-1.42026e+01
Coefficient B			3.13073e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			474.56
Temperature range, max.			735.60
η	0.0004977	Pa×s	474.56	Calculated Property
η	0.0003404	Pa×s	503.56	Calculated Property
η	0.0002426	Pa×s	532.57	Calculated Property
η	0.0001791	Pa×s	561.57	Calculated Property
η	0.0001362	Pa×s	590.58	Calculated Property
η	0.0001063	Pa×s	619.58	Calculated Property
η	0.0000848	Pa×s	648.59	Calculated Property
η	0.0000689	Pa×s	677.59	Calculated Property
η	0.0000570	Pa×s	706.60	Calculated Property
η	0.0000479	Pa×s	735.60	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-methoxyphenyl 8-chlorooctyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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