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

InChI

InChI=1S/C18H24BrFO5/c1-2-3-4-5-6-7-10-24-17(21)12-23-13-18(22)25-16-9-8-14(20)11-15(16)19/h8-9,11H,2-7,10,12-13H2,1H3

InChI Key

JLAFOGBGDRKAOM-UHFFFAOYSA-N

Formula

C18H24BrFO5

SMILES

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

Molecular Weight¹

419.28

• 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°	-559.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-992.86	kJ/mol	Joback Calculated Property
ΔfusH°	50.77	kJ/mol	Joback Calculated Property
ΔvapH°	85.60	kJ/mol	Joback Calculated Property
log10WS	-5.42		Crippen Calculated Property
logPoct/wat	4.414		Crippen Calculated Property
McVol	280.740	ml/mol	McGowan Calculated Property
Pc	1542.71	kPa	Joback Calculated Property
Inp	[3321.00; 3321.00]
Inp	3321.00		NIST
Inp	3321.00		NIST
Tboil	888.31	K	Joback Calculated Property
Tc	1096.13	K	Joback Calculated Property
Tfus	571.02	K	Joback Calculated Property
Vc	1.081	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[835.03; 896.51]	J/mol×K	[888.31; 1096.13]
Cp,gas	835.03	J/mol×K	888.31	Joback Calculated Property
Cp,gas	848.07	J/mol×K	922.95	Joback Calculated Property
Cp,gas	859.98	J/mol×K	957.58	Joback Calculated Property
Cp,gas	870.77	J/mol×K	992.22	Joback Calculated Property
Cp,gas	880.45	J/mol×K	1026.86	Joback Calculated Property
Cp,gas	889.02	J/mol×K	1061.49	Joback Calculated Property
Cp,gas	896.51	J/mol×K	1096.13	Joback Calculated Property

Similar Compounds

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

Sources

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

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