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

InChI

InChI=1S/C15H17ClO4/c1-3-4-9-19-14(17)7-8-15(18)20-13-10-11(2)5-6-12(13)16/h5-8,10H,3-4,9H2,1-2H3/b8-7+

InChI Key

FNERJLZUNQETKU-BQYQJAHWSA-N

Formula

C15H17ClO4

SMILES

CCCCOC(=O)/C=C/C(=O)Oc1cc(C)ccc1Cl

Molecular Weight¹

296.75

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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, 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	[303.61; 662.49]	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			3.34730e+01
Coefficient B			1.14814e+00
Coefficient C			-6.04320e-04
Coefficient D			8.52000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	303.61	J/mol×K	273.00	Calculated Property
Cp,gas	367.80	J/mol×K	353.78	Calculated Property
Cp,gas	425.28	J/mol×K	434.56	Calculated Property
Cp,gas	476.32	J/mol×K	515.33	Calculated Property
Cp,gas	521.20	J/mol×K	596.11	Calculated Property
Cp,gas	560.17	J/mol×K	676.89	Calculated Property
Cp,gas	593.52	J/mol×K	757.67	Calculated Property
Cp,gas	621.51	J/mol×K	838.44	Calculated Property
Cp,gas	644.41	J/mol×K	919.22	Calculated Property
Cp,gas	662.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009154; 0.0000955]	Pa×s	[419.77; 663.74]	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			-1.31441e+01
Coefficient B			2.58074e+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.			419.77
Temperature range, max.			663.74
η	0.0009154	Pa×s	419.77	Calculated Property
η	0.0006305	Pa×s	446.88	Calculated Property
η	0.0004531	Pa×s	473.99	Calculated Property
η	0.0003375	Pa×s	501.09	Calculated Property
η	0.0002591	Pa×s	528.20	Calculated Property
η	0.0002041	Pa×s	555.31	Calculated Property
η	0.0001644	Pa×s	582.42	Calculated Property
η	0.0001350	Pa×s	609.52	Calculated Property
η	0.0001127	Pa×s	636.63	Calculated Property
η	0.0000955	Pa×s	663.74	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, butyl 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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