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

InChI

InChI=1S/C15H17ClO4/c1-10(2)9-19-14(17)6-7-15(18)20-13-8-11(3)4-5-12(13)16/h4-8,10H,9H2,1-3H3/b7-6+

InChI Key

QMXUCWZBIUTUSC-VOTSOKGWSA-N

Formula

C15H17ClO4

SMILES

Cc1ccc(Cl)c(OC(=O)/C=C/C(=O)OCC(C)C)c1

Molecular Weight¹

296.75

• 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	[303.29; 663.03]	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			3.17910e+01
Coefficient B			1.15406e+00
Coefficient C			-6.07520e-04
Coefficient D			8.47000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	303.29	J/mol×K	273.00	Calculated Property
Cp,gas	367.79	J/mol×K	353.78	Calculated Property
Cp,gas	425.52	J/mol×K	434.56	Calculated Property
Cp,gas	476.77	J/mol×K	515.33	Calculated Property
Cp,gas	521.80	J/mol×K	596.11	Calculated Property
Cp,gas	560.88	J/mol×K	676.89	Calculated Property
Cp,gas	594.27	J/mol×K	757.67	Calculated Property
Cp,gas	622.25	J/mol×K	838.44	Calculated Property
Cp,gas	645.08	J/mol×K	919.22	Calculated Property
Cp,gas	663.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011040; 0.0000874]	Pa×s	[404.77; 665.86]	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			-1.32781e+01
Coefficient B			2.61856e+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.			404.77
Temperature range, max.			665.86
η	0.0011040	Pa×s	404.77	Calculated Property
η	0.0007162	Pa×s	433.78	Calculated Property
η	0.0004906	Pa×s	462.79	Calculated Property
η	0.0003514	Pa×s	491.80	Calculated Property
η	0.0002612	Pa×s	520.81	Calculated Property
η	0.0002003	Pa×s	549.82	Calculated Property
η	0.0001578	Pa×s	578.83	Calculated Property
η	0.0001272	Pa×s	607.84	Calculated Property
η	0.0001045	Pa×s	636.85	Calculated Property
η	0.0000874	Pa×s	665.86	Calculated Property

Similar Compounds

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