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

InChI

InChI=1S/C16H20BrFO4/c1-11(2)9-21-15(19)4-3-5-16(20)22-10-12-8-13(18)6-7-14(12)17/h6-8,11H,3-5,9-10H2,1-2H3

InChI Key

QZGJDOKIYDETMJ-UHFFFAOYSA-N

Formula

C16H20BrFO4

SMILES

CC(C)COC(=O)CCCC(=O)OCc1cc(F)ccc1Br

Molecular Weight¹

375.23

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8196		Relay (1.0) Calculated Property
ΔfG°	-473.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-935.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.88	kJ/mol	Joback Calculated Property
ΔvapH°	91.20	kJ/mol	Relay (1.0) Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	-4.87		Relay (1.0) Calculated Property
logPoct/wat	4.001		Crippen Calculated Property
McVol	246.690	ml/mol	McGowan Calculated Property
Pc	1843.58	kPa	Joback Calculated Property
Inp	[2267.00; 2267.00]
Inp	2267.00		NIST
Inp	2267.00		NIST
Tboil	635.30	K	Relay (1.0) Calculated Property
Tc	813.06	K	Relay (1.0) Calculated Property
Tfus	307.24	K	Relay (1.0) Calculated Property
Vc	0.898	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[694.55; 758.75]	J/mol×K	[819.69; 1028.89]
Cp,gas	694.55	J/mol×K	819.69	Joback Calculated Property
Cp,gas	707.66	J/mol×K	854.56	Joback Calculated Property
Cp,gas	719.78	J/mol×K	889.42	Joback Calculated Property
Cp,gas	730.93	J/mol×K	924.29	Joback Calculated Property
Cp,gas	741.13	J/mol×K	959.16	Joback Calculated Property
Cp,gas	750.40	J/mol×K	994.03	Joback Calculated Property
Cp,gas	758.75	J/mol×K	1028.89	Joback Calculated Property

Similar Compounds

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

Sources

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

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