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

InChI

InChI=1S/C16H20BrFO5/c1-11(2)4-3-7-22-15(19)9-21-10-16(20)23-14-6-5-12(18)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3

InChI Key

VHUQZNHADJVWID-UHFFFAOYSA-N

Formula

C16H20BrFO5

SMILES

CC(C)CCCOC(=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°	-578.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-956.86	kJ/mol	Joback Calculated Property
ΔfusH°	42.06	kJ/mol	Joback Calculated Property
ΔvapH°	80.76	kJ/mol	Joback Calculated Property
log10WS	-4.34		Crippen Calculated Property
logPoct/wat	3.490		Crippen Calculated Property
McVol	252.560	ml/mol	McGowan Calculated Property
Pc	1816.95	kPa	Joback Calculated Property
Inp	[3022.00; 3022.00]
Inp	3022.00		NIST
Inp	3022.00		NIST
Tboil	842.11	K	Joback Calculated Property
Tc	1051.12	K	Joback Calculated Property
Tfus	533.48	K	Joback Calculated Property
Vc	0.964	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[721.36; 781.67]	J/mol×K	[842.11; 1051.12]
Cp,gas	721.36	J/mol×K	842.11	Joback Calculated Property
Cp,gas	734.03	J/mol×K	876.94	Joback Calculated Property
Cp,gas	745.65	J/mol×K	911.78	Joback Calculated Property
Cp,gas	756.23	J/mol×K	946.61	Joback Calculated Property
Cp,gas	765.75	J/mol×K	981.45	Joback Calculated Property
Cp,gas	774.23	J/mol×K	1016.28	Joback Calculated Property
Cp,gas	781.67	J/mol×K	1051.12	Joback Calculated Property

Similar Compounds

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

Sources

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

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