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

InChI

InChI=1S/C16H20BrFO5/c1-2-3-4-5-8-22-15(19)10-21-11-16(20)23-14-7-6-12(18)9-13(14)17/h6-7,9H,2-5,8,10-11H2,1H3

InChI Key

OPIZLRTUGASXAS-UHFFFAOYSA-N

Formula

C16H20BrFO5

SMILES

CCCCCCOC(=O)COCC(=O)Oc1ccc(F)cc1Br

Molecular Weight¹

391.23

• 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°	-576.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-951.58	kJ/mol	Joback Calculated Property
ΔfusH°	45.59	kJ/mol	Joback Calculated Property
ΔvapH°	81.15	kJ/mol	Joback Calculated Property
log10WS	-4.58		Crippen Calculated Property
logPoct/wat	3.634		Crippen Calculated Property
McVol	252.560	ml/mol	McGowan Calculated Property
Pc	1804.63	kPa	Joback Calculated Property
Inp	[3075.00; 3075.00]
Inp	3075.00		NIST
Inp	3075.00		NIST
Tboil	842.55	K	Joback Calculated Property
Tc	1049.35	K	Joback Calculated Property
Tfus	548.48	K	Joback Calculated Property
Vc	0.970	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[720.79; 780.89]	J/mol×K	[842.55; 1049.35]
Cp,gas	720.79	J/mol×K	842.55	Joback Calculated Property
Cp,gas	733.35	J/mol×K	877.02	Joback Calculated Property
Cp,gas	744.88	J/mol×K	911.48	Joback Calculated Property
Cp,gas	755.40	J/mol×K	945.95	Joback Calculated Property
Cp,gas	764.91	J/mol×K	980.41	Joback Calculated Property
Cp,gas	773.40	J/mol×K	1014.88	Joback Calculated Property
Cp,gas	780.89	J/mol×K	1049.35	Joback Calculated Property

Similar Compounds

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

Sources

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

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