Chemical Properties of Fumaric acid, di(2-chloro-5-methylphenyl) ester

InChI

InChI=1S/C18H14Cl2O4/c1-11-3-5-13(19)15(9-11)23-17(21)7-8-18(22)24-16-10-12(2)4-6-14(16)20/h3-10H,1-2H3/b8-7+

InChI Key

IPULWJRXVZFERK-BQYQJAHWSA-N

Formula

C18H14Cl2O4

SMILES

Cc1ccc(Cl)c(OC(=O)C=CC(=O)Oc2cc(C)ccc2Cl)c1

Molecular Weight¹

365.21

• 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°	46.24	kJ/mol	Joback Calculated Property
IE	8.40	eV	Relay (1.0) Calculated Property
logPoct/wat	4.677		Crippen Calculated Property
McVol	252.020	ml/mol	McGowan Calculated Property
Inp	[2752.00; 2752.00]
Inp	2752.00		NIST
Inp	2752.00		NIST
Tboil	636.88	K	Relay (1.0) Calculated Property
Tfus	395.29	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	[328.50; 700.93]	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			3.83300e+01
Coefficient B			1.24204e+00
Coefficient C			-6.85040e-04
Coefficient D			1.05600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	328.50	J/mol×K	273.00	Calculated Property
Cp,gas	396.67	J/mol×K	353.78	Calculated Property
Cp,gas	457.37	J/mol×K	434.56	Calculated Property
Cp,gas	510.92	J/mol×K	515.33	Calculated Property
Cp,gas	557.66	J/mol×K	596.11	Calculated Property
Cp,gas	597.93	J/mol×K	676.89	Calculated Property
Cp,gas	632.06	J/mol×K	757.67	Calculated Property
Cp,gas	660.38	J/mol×K	838.44	Calculated Property
Cp,gas	683.22	J/mol×K	919.22	Calculated Property
Cp,gas	700.93	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003422; 0.0000588]	Pa×s	[534.96; 784.15]	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			-1.35235e+01
Coefficient B			2.96544e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			534.96
Temperature range, max.			784.15
η	0.0003422	Pa×s	534.96	Calculated Property
η	0.0002605	Pa×s	562.65	Calculated Property
η	0.0002034	Pa×s	590.34	Calculated Property
η	0.0001624	Pa×s	618.02	Calculated Property
η	0.0001322	Pa×s	645.71	Calculated Property
η	0.0001095	Pa×s	673.40	Calculated Property
η	0.0000920	Pa×s	701.09	Calculated Property
η	0.0000783	Pa×s	728.77	Calculated Property
η	0.0000675	Pa×s	756.46	Calculated Property
η	0.0000588	Pa×s	784.15	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, di(2-chloro-5-methylphenyl) 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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