Chemical Properties of Glutaric acid, 2-bromo-5-fluorobenzyl ethyl ester

InChI

InChI=1S/C14H16BrFO4/c1-2-19-13(17)4-3-5-14(18)20-9-10-8-11(16)6-7-12(10)15/h6-8H,2-5,9H2,1H3

InChI Key

PZHWRTHGTKHXSG-UHFFFAOYSA-N

Formula

C14H16BrFO4

SMILES

CCOC(=O)CCCC(=O)OCc1cc(F)ccc1Br

Molecular Weight¹

347.18

• 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).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-883.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.38	kJ/mol	Joback Calculated Property
ΔvapH°	92.02	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.10		Relay (1.0) Calculated Property
logPoct/wat	3.365		Crippen Calculated Property
McVol	218.510	ml/mol	McGowan Calculated Property
Pc	2016.32	kPa	Joback Calculated Property
Inp	[2112.00; 2112.00]
Inp	2112.00		NIST
Inp	2112.00		NIST
Tboil	619.99	K	Relay (1.0) Calculated Property
Tc	801.73	K	Relay (1.0) Calculated Property
Tfus	291.16	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[305.18; 649.36]	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			4.99550e+01
Coefficient B			1.07632e+00
Coefficient C			-5.33520e-04
Coefficient D			5.66000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.18	J/mol×K	273.00	Calculated Property
Cp,gas	366.46	J/mol×K	353.78	Calculated Property
Cp,gas	421.57	J/mol×K	434.56	Calculated Property
Cp,gas	470.68	J/mol×K	515.33	Calculated Property
Cp,gas	513.97	J/mol×K	596.11	Calculated Property
Cp,gas	551.61	J/mol×K	676.89	Calculated Property
Cp,gas	583.79	J/mol×K	757.67	Calculated Property
Cp,gas	610.69	J/mol×K	838.44	Calculated Property
Cp,gas	632.49	J/mol×K	919.22	Calculated Property
Cp,gas	649.35	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2-bromo-5-fluorobenzyl ethyl ester.

Sources

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

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