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

InChI

InChI=1S/C13H14BrFO5/c1-2-5-19-12(16)7-18-8-13(17)20-11-4-3-9(15)6-10(11)14/h3-4,6H,2,5,7-8H2,1H3

InChI Key

WMHFTEYKVPTGBP-UHFFFAOYSA-N

Formula

C13H14BrFO5

SMILES

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

Molecular Weight¹

349.15

• 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°	-601.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-889.66	kJ/mol	Joback Calculated Property
ΔfusH°	37.82	kJ/mol	Joback Calculated Property
ΔvapH°	74.47	kJ/mol	Joback Calculated Property
log10WS	-3.32		Crippen Calculated Property
logPoct/wat	2.463		Crippen Calculated Property
McVol	210.290	ml/mol	McGowan Calculated Property
Pc	2342.82	kPa	Joback Calculated Property
Inp	[2652.00; 2652.00]
Inp	2652.00		NIST
Inp	2652.00		NIST
Tboil	773.91	K	Joback Calculated Property
Tc	984.17	K	Joback Calculated Property
Tfus	514.67	K	Joback Calculated Property
Vc	0.801	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[556.10; 612.16]	J/mol×K	[773.91; 984.17]
Cp,gas	556.10	J/mol×K	773.91	Joback Calculated Property
Cp,gas	567.65	J/mol×K	808.95	Joback Calculated Property
Cp,gas	578.32	J/mol×K	844.00	Joback Calculated Property
Cp,gas	588.11	J/mol×K	879.04	Joback Calculated Property
Cp,gas	597.02	J/mol×K	914.09	Joback Calculated Property
Cp,gas	605.04	J/mol×K	949.13	Joback Calculated Property
Cp,gas	612.16	J/mol×K	984.17	Joback Calculated Property

Similar Compounds

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

Sources

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

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