Chemical Properties of Fumaric acid, 4-chlorobenzyl 2-methylpent-3-yl ester

InChI

InChI=1S/C17H21ClO4/c1-4-15(12(2)3)22-17(20)10-9-16(19)21-11-13-5-7-14(18)8-6-13/h5-10,12,15H,4,11H2,1-3H3/b10-9+

InChI Key

HJRGLLKANKNFMH-MDZDMXLPSA-N

Formula

C17H21ClO4

SMILES

CCC(OC(=O)C=CC(=O)OCc1ccc(Cl)cc1)C(C)C

Molecular Weight¹

324.80

• 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

Property	Value	Unit	Source
ΔfusH°	39.53	kJ/mol	Joback Calculated Property
logPoct/wat	3.917		Crippen Calculated Property
McVol	249.450	ml/mol	McGowan Calculated Property
Inp	[2257.00; 2257.00]
Inp	2257.00		NIST
Inp	2257.00		NIST

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	[342.86; 769.79]	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			1.39920e+01
Coefficient B			1.40946e+00
Coefficient C			-7.86560e-04
Coefficient D			1.32900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	342.86	J/mol×K	273.00	Calculated Property
Cp,gas	420.07	J/mol×K	353.78	Calculated Property
Cp,gas	488.85	J/mol×K	434.56	Calculated Property
Cp,gas	549.64	J/mol×K	515.33	Calculated Property
Cp,gas	602.84	J/mol×K	596.11	Calculated Property
Cp,gas	648.87	J/mol×K	676.89	Calculated Property
Cp,gas	688.17	J/mol×K	757.67	Calculated Property
Cp,gas	721.14	J/mol×K	838.44	Calculated Property
Cp,gas	748.21	J/mol×K	919.22	Calculated Property
Cp,gas	769.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014017; 0.0000657]	Pa×s	[399.79; 692.37]	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			-1.38138e+01
Coefficient B			2.89596e+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.			399.79
Temperature range, max.			692.37
η	0.0014017	Pa×s	399.79	Calculated Property
η	0.0008130	Pa×s	432.30	Calculated Property
η	0.0005089	Pa×s	464.81	Calculated Property
η	0.0003386	Pa×s	497.32	Calculated Property
η	0.0002369	Pa×s	529.83	Calculated Property
η	0.0001727	Pa×s	562.33	Calculated Property
η	0.0001303	Pa×s	594.84	Calculated Property
η	0.0001013	Pa×s	627.35	Calculated Property
η	0.0000807	Pa×s	659.86	Calculated Property
η	0.0000657	Pa×s	692.37	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-chlorobenzyl 2-methylpent-3-yl 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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