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

InChI

InChI=1S/C21H29ClO4/c1-3-4-5-6-7-8-9-17(2)26-21(24)15-14-20(23)25-16-18-10-12-19(22)13-11-18/h10-15,17H,3-9,16H2,1-2H3/b15-14+

InChI Key

NVOYAEUJZJEODL-CCEZHUSRSA-N

Formula

C21H29ClO4

SMILES

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

Molecular Weight¹

380.91

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	53.41	kJ/mol	Joback Calculated Property
logPoct/wat	5.622		Crippen Calculated Property
McVol	305.810	ml/mol	McGowan Calculated Property
Inp	[2699.00; 2699.00]
Inp	2699.00		NIST
Inp	2699.00		NIST
Tboil	642.14	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[428.03; 975.62]	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			1.20380e+01
Coefficient B			1.78354e+00
Coefficient C			-1.00096e-03
Coefficient D			1.81000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	428.03	J/mol×K	273.00	Calculated Property
Cp,gas	525.75	J/mol×K	353.78	Calculated Property
Cp,gas	612.92	J/mol×K	434.56	Calculated Property
Cp,gas	690.10	J/mol×K	515.33	Calculated Property
Cp,gas	757.88	J/mol×K	596.11	Calculated Property
Cp,gas	816.81	J/mol×K	676.89	Calculated Property
Cp,gas	867.48	J/mol×K	757.67	Calculated Property
Cp,gas	910.46	J/mol×K	838.44	Calculated Property
Cp,gas	946.31	J/mol×K	919.22	Calculated Property
Cp,gas	975.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006876; 0.0000445]	Pa×s	[459.87; 752.95]	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			-1.43164e+01
Coefficient B			3.23478e+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.			459.87
Temperature range, max.			752.95
η	0.0006876	Pa×s	459.87	Calculated Property
η	0.0004318	Pa×s	492.43	Calculated Property
η	0.0002873	Pa×s	525.00	Calculated Property
η	0.0002005	Pa×s	557.56	Calculated Property
η	0.0001456	Pa×s	590.13	Calculated Property
η	0.0001093	Pa×s	622.69	Calculated Property
η	0.0000844	Pa×s	655.26	Calculated Property
η	0.0000668	Pa×s	687.82	Calculated Property
η	0.0000540	Pa×s	720.39	Calculated Property
η	0.0000445	Pa×s	752.95	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-chlorobenzyl dec-2-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

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