Chemical Properties of Fumaric acid, 4-chlorobenzyl 2-ethylhexyl ester

InChI

InChI=1S/C19H25ClO4/c1-3-5-6-15(4-2)13-23-18(21)11-12-19(22)24-14-16-7-9-17(20)10-8-16/h7-12,15H,3-6,13-14H2,1-2H3/b12-11-

InChI Key

BIDFCDNQKMJUNC-VAWYXSNFSA-N

Formula

C19H25ClO4

SMILES

CCCCC(CC)COC(=O)/C=C/C(=O)OCc1ccc(Cl)cc1

Molecular Weight¹

352.86

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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°	48.23	kJ/mol	Joback Calculated Property
log10WS	-6.24		Relay (1.0) Calculated Property
logPoct/wat	4.699		Crippen Calculated Property
McVol	277.630	ml/mol	McGowan Calculated Property
Pc	1378.88	kPa	Joback Calculated Property
Inp	[2516.00; 2516.00]
Inp	2516.00		NIST
Inp	2516.00		NIST
Tboil	644.08	K	Relay (1.0) Calculated Property
Tfus	275.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[385.60; 872.44]	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			1.38560e+01
Coefficient B			1.59354e+00
Coefficient C			-8.92160e-04
Coefficient D			1.57200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	385.60	J/mol×K	273.00	Calculated Property
Cp,gas	472.91	J/mol×K	353.78	Calculated Property
Cp,gas	550.76	J/mol×K	434.56	Calculated Property
Cp,gas	619.64	J/mol×K	515.33	Calculated Property
Cp,gas	680.05	J/mol×K	596.11	Calculated Property
Cp,gas	732.49	J/mol×K	676.89	Calculated Property
Cp,gas	777.45	J/mol×K	757.67	Calculated Property
Cp,gas	815.43	J/mol×K	838.44	Calculated Property
Cp,gas	846.92	J/mol×K	919.22	Calculated Property
Cp,gas	872.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008859; 0.0000572]	Pa×s	[437.33; 720.85]	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			-1.39949e+01
Coefficient B			3.04646e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			437.33
Temperature range, max.			720.85
η	0.0008859	Pa×s	437.33	Calculated Property
η	0.0005548	Pa×s	468.83	Calculated Property
η	0.0003685	Pa×s	500.33	Calculated Property
η	0.0002569	Pa×s	531.84	Calculated Property
η	0.0001865	Pa×s	563.34	Calculated Property
η	0.0001401	Pa×s	594.84	Calculated Property
η	0.0001083	Pa×s	626.34	Calculated Property
η	0.0000858	Pa×s	657.84	Calculated Property
η	0.0000694	Pa×s	689.35	Calculated Property
η	0.0000572	Pa×s	720.85	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-chlorobenzyl 2-ethylhexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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