Chemical Properties of Diglycolic acid, 2-bromo-4-fluorophenyl isobutyl ester

InChI

InChI=1S/C14H16BrFO5/c1-9(2)6-20-13(17)7-19-8-14(18)21-12-4-3-10(16)5-11(12)15/h3-5,9H,6-8H2,1-2H3

InChI Key

OKVXSKIOEAFEHK-UHFFFAOYSA-N

Formula

C14H16BrFO5

SMILES

CC(C)COC(=O)COCC(=O)Oc1ccc(F)cc1Br

Molecular Weight¹

363.18

• 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).
• 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
ΔfG°	-595.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-915.58	kJ/mol	Joback Calculated Property
ΔfusH°	36.88	kJ/mol	Joback Calculated Property
ΔvapH°	76.31	kJ/mol	Joback Calculated Property
log10WS	-3.50		Crippen Calculated Property
logPoct/wat	2.709		Crippen Calculated Property
McVol	224.380	ml/mol	McGowan Calculated Property
Pc	2155.30	kPa	Joback Calculated Property
Inp	[2727.00; 2727.00]
Inp	2727.00		NIST
Inp	2727.00		NIST
Tboil	796.35	K	Joback Calculated Property
Tc	1007.69	K	Joback Calculated Property
Tfus	510.94	K	Joback Calculated Property
Vc	0.852	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[610.60; 668.72]	J/mol×K	[796.35; 1007.69]
Cp,gas	610.60	J/mol×K	796.35	Joback Calculated Property
Cp,gas	622.69	J/mol×K	831.57	Joback Calculated Property
Cp,gas	633.82	J/mol×K	866.80	Joback Calculated Property
Cp,gas	644.00	J/mol×K	902.02	Joback Calculated Property
Cp,gas	653.21	J/mol×K	937.25	Joback Calculated Property
Cp,gas	661.45	J/mol×K	972.47	Joback Calculated Property
Cp,gas	668.72	J/mol×K	1007.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, 2-bromo-4-fluorophenyl isobutyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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