Chemical Properties of Glutaric acid, 4-fluorobenzyl isobutyl ester

InChI

InChI=1S/C16H21FO4/c1-12(2)10-20-15(18)4-3-5-16(19)21-11-13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3

InChI Key

IQWFFPUEMFTEAU-UHFFFAOYSA-N

Formula

C16H21FO4

SMILES

CC(C)COC(=O)CCCC(=O)OCc1ccc(F)cc1

Molecular Weight¹

296.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-962.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.14	kJ/mol	Joback Calculated Property
ΔvapH°	87.23	kJ/mol	Relay (1.0) Calculated Property
IE	8.79	eV	Relay (1.0) Calculated Property
logPoct/wat	3.238		Crippen Calculated Property
McVol	229.190	ml/mol	McGowan Calculated Property
Pc	1645.76	kPa	Joback Calculated Property
Inp	[2076.00; 2076.00]
Inp	2076.00		NIST
Inp	2076.00		NIST
Tboil	603.34	K	Relay (1.0) Calculated Property
Tc	783.79	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[330.75; 747.04]	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			2.39650e+01
Coefficient B			1.29354e+00
Coefficient C			-6.41160e-04
Coefficient D			7.07000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	330.75	J/mol×K	273.00	Calculated Property
Cp,gas	404.47	J/mol×K	353.78	Calculated Property
Cp,gas	470.81	J/mol×K	434.56	Calculated Property
Cp,gas	529.97	J/mol×K	515.33	Calculated Property
Cp,gas	582.20	J/mol×K	596.11	Calculated Property
Cp,gas	627.71	J/mol×K	676.89	Calculated Property
Cp,gas	666.72	J/mol×K	757.67	Calculated Property
Cp,gas	699.47	J/mol×K	838.44	Calculated Property
Cp,gas	726.17	J/mol×K	919.22	Calculated Property
Cp,gas	747.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 4-fluorobenzyl isobutyl ester.

Sources

• Cheméo Relay (1.0)
• 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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