Chemical Properties of Fumaric acid, 2-chloro-5-methylphenyl undecyl ester

InChI

InChI=1S/C22H31ClO4/c1-3-4-5-6-7-8-9-10-11-16-26-21(24)14-15-22(25)27-20-17-18(2)12-13-19(20)23/h12-15,17H,3-11,16H2,1-2H3/b15-14+

InChI Key

VGDMPBSGYSHRRP-CCEZHUSRSA-N

Formula

C22H31ClO4

SMILES

CCCCCCCCCCCOC(=O)C=CC(=O)Oc1cc(C)ccc1Cl

Molecular Weight¹

394.93

• 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.
• 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

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, 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	[452.11; 1023.63]	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			2.71100e+01
Coefficient B			1.81314e+00
Coefficient C			-9.85120e-04
Coefficient D			1.68500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	452.11	J/mol×K	273.00	Calculated Property
Cp,gas	552.72	J/mol×K	353.78	Calculated Property
Cp,gas	642.82	J/mol×K	434.56	Calculated Property
Cp,gas	722.92	J/mol×K	515.33	Calculated Property
Cp,gas	793.57	J/mol×K	596.11	Calculated Property
Cp,gas	855.30	J/mol×K	676.89	Calculated Property
Cp,gas	908.64	J/mol×K	757.67	Calculated Property
Cp,gas	954.12	J/mol×K	838.44	Calculated Property
Cp,gas	992.27	J/mol×K	919.22	Calculated Property
Cp,gas	1023.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004290; 0.0000427]	Pa×s	[498.66; 773.30]	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			-1.42513e+01
Coefficient B			3.23986e+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.			498.66
Temperature range, max.			773.30
η	0.0004290	Pa×s	498.66	Calculated Property
η	0.0002949	Pa×s	529.18	Calculated Property
η	0.0002112	Pa×s	559.69	Calculated Property
η	0.0001566	Pa×s	590.21	Calculated Property
η	0.0001195	Pa×s	620.72	Calculated Property
η	0.0000936	Pa×s	651.24	Calculated Property
η	0.0000749	Pa×s	681.76	Calculated Property
η	0.0000611	Pa×s	712.27	Calculated Property
η	0.0000507	Pa×s	742.79	Calculated Property
η	0.0000427	Pa×s	773.30	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-chloro-5-methylphenyl undecyl 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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