Chemical Properties of Fumaric acid, 4-chlorobenzyl cyclohexylmethyl ester

InChI

InChI=1S/C18H21ClO4/c19-16-8-6-15(7-9-16)13-23-18(21)11-10-17(20)22-12-14-4-2-1-3-5-14/h6-11,14H,1-5,12-13H2/b11-10+

InChI Key

OUFFLBQIOSCALW-ZHACJKMWSA-N

Formula

C18H21ClO4

SMILES

O=C(C=CC(=O)OCC1CCCCC1)OCc1ccc(Cl)cc1

Molecular Weight¹

336.81

• 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°	41.00	kJ/mol	Joback Calculated Property
logPoct/wat	4.063		Crippen Calculated Property
McVol	252.680	ml/mol	McGowan Calculated Property
Inp	[2596.00; 2596.00]
Inp	2596.00		NIST
Inp	2596.00		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	[326.58; 805.38]	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			-4.91580e+01
Coefficient B			1.61470e+00
Coefficient C			-9.15560e-04
Coefficient D			1.55400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	326.58	J/mol×K	273.00	Calculated Property
Cp,gas	414.38	J/mol×K	353.78	Calculated Property
Cp,gas	492.38	J/mol×K	434.56	Calculated Property
Cp,gas	561.07	J/mol×K	515.33	Calculated Property
Cp,gas	620.96	J/mol×K	596.11	Calculated Property
Cp,gas	672.52	J/mol×K	676.89	Calculated Property
Cp,gas	716.25	J/mol×K	757.67	Calculated Property
Cp,gas	752.65	J/mol×K	838.44	Calculated Property
Cp,gas	782.19	J/mol×K	919.22	Calculated Property
Cp,gas	805.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009518; 0.0000677]	Pa×s	[448.44; 735.34]	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			-1.37335e+01
Coefficient B			3.03875e+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.			448.44
Temperature range, max.			735.34
η	0.0009518	Pa×s	448.44	Calculated Property
η	0.0006070	Pa×s	480.32	Calculated Property
η	0.0004095	Pa×s	512.20	Calculated Property
η	0.0002892	Pa×s	544.07	Calculated Property
η	0.0002123	Pa×s	575.95	Calculated Property
η	0.0001610	Pa×s	607.83	Calculated Property
η	0.0001255	Pa×s	639.71	Calculated Property
η	0.0001002	Pa×s	671.59	Calculated Property
η	0.0000816	Pa×s	703.46	Calculated Property
η	0.0000677	Pa×s	735.34	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-chlorobenzyl cyclohexylmethyl 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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