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

InChI

InChI=1S/C18H23ClO4/c1-3-4-5-6-14(2)23-18(21)12-11-17(20)22-13-15-7-9-16(19)10-8-15/h7-12,14H,3-6,13H2,1-2H3/b12-11+

InChI Key

CUMZQXHDJYYOMQ-VAWYXSNFSA-N

Formula

C18H23ClO4

SMILES

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

Molecular Weight¹

338.83

• 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°	45.64	kJ/mol	Joback Calculated Property
logPoct/wat	4.451		Crippen Calculated Property
McVol	263.540	ml/mol	McGowan Calculated Property
Inp	[2394.00; 2394.00]
Inp	2394.00		NIST
Inp	2394.00		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	[364.39; 820.85]	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			1.47650e+01
Coefficient B			1.49854e+00
Coefficient C			-8.37760e-04
Coefficient D			1.45300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	364.39	J/mol×K	273.00	Calculated Property
Cp,gas	446.50	J/mol×K	353.78	Calculated Property
Cp,gas	519.69	J/mol×K	434.56	Calculated Property
Cp,gas	584.42	J/mol×K	515.33	Calculated Property
Cp,gas	641.14	J/mol×K	596.11	Calculated Property
Cp,gas	690.33	J/mol×K	676.89	Calculated Property
Cp,gas	732.43	J/mol×K	757.67	Calculated Property
Cp,gas	767.91	J/mol×K	838.44	Calculated Property
Cp,gas	797.23	J/mol×K	919.22	Calculated Property
Cp,gas	820.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010006; 0.0000643]	Pa×s	[426.06; 705.49]	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			-1.38365e+01
Coefficient B			2.95230e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			426.06
Temperature range, max.			705.49
η	0.0010006	Pa×s	426.06	Calculated Property
η	0.0006249	Pa×s	457.11	Calculated Property
η	0.0004144	Pa×s	488.16	Calculated Property
η	0.0002886	Pa×s	519.20	Calculated Property
η	0.0002094	Pa×s	550.25	Calculated Property
η	0.0001572	Pa×s	581.30	Calculated Property
η	0.0001215	Pa×s	612.35	Calculated Property
η	0.0000963	Pa×s	643.40	Calculated Property
η	0.0000780	Pa×s	674.44	Calculated Property
η	0.0000643	Pa×s	705.49	Calculated Property

Similar Compounds

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