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

InChI

InChI=1S/C17H22BrFO5/c1-2-3-4-5-6-9-23-16(20)11-22-12-17(21)24-15-8-7-13(19)10-14(15)18/h7-8,10H,2-6,9,11-12H2,1H3

InChI Key

KIRPFSPZTADQAC-UHFFFAOYSA-N

Formula

C17H22BrFO5

SMILES

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

Molecular Weight¹

405.26

• 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°	-567.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-972.22	kJ/mol	Joback Calculated Property
ΔfusH°	48.18	kJ/mol	Joback Calculated Property
ΔvapH°	83.38	kJ/mol	Joback Calculated Property
log10WS	-5.00		Crippen Calculated Property
logPoct/wat	4.024		Crippen Calculated Property
McVol	266.650	ml/mol	McGowan Calculated Property
Pc	1665.97	kPa	Joback Calculated Property
Inp	[3203.00; 3203.00]
Inp	3203.00		NIST
Inp	3203.00		NIST
Tboil	865.43	K	Joback Calculated Property
Tc	1072.37	K	Joback Calculated Property
Tfus	559.75	K	Joback Calculated Property
Vc	1.026	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[777.52; 838.41]	J/mol×K	[865.43; 1072.37]
Cp,gas	777.52	J/mol×K	865.43	Joback Calculated Property
Cp,gas	790.33	J/mol×K	899.92	Joback Calculated Property
Cp,gas	802.06	J/mol×K	934.41	Joback Calculated Property
Cp,gas	812.74	J/mol×K	968.90	Joback Calculated Property
Cp,gas	822.35	J/mol×K	1003.39	Joback Calculated Property
Cp,gas	830.90	J/mol×K	1037.88	Joback Calculated Property
Cp,gas	838.41	J/mol×K	1072.37	Joback Calculated Property

Similar Compounds

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

Sources

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

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