Chemical Properties of Phthalic acid, 2-bromo-5-fluorobenzyl isobutyl ester

InChI

InChI=1S/C19H18BrFO4/c1-12(2)10-24-18(22)15-5-3-4-6-16(15)19(23)25-11-13-9-14(21)7-8-17(13)20/h3-9,12H,10-11H2,1-2H3

InChI Key

MPYWENGUBIOGPW-UHFFFAOYSA-N

Formula

C19H18BrFO4

SMILES

CC(C)COC(=O)c1ccccc1C(=O)OCc1cc(F)ccc1Br

Molecular Weight¹

409.25

• 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°	-345.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-661.50	kJ/mol	Joback Calculated Property
ΔfusH°	42.30	kJ/mol	Joback Calculated Property
ΔvapH°	87.97	kJ/mol	Joback Calculated Property
log10WS	-6.57		Crippen Calculated Property
logPoct/wat	4.758		Crippen Calculated Property
McVol	265.200	ml/mol	McGowan Calculated Property
Pc	1888.72	kPa	Joback Calculated Property
Inp	[2940.00; 2940.00]
Inp	2940.00		NIST
Inp	2940.00		NIST
Tboil	919.99	K	Joback Calculated Property
Tc	1152.90	K	Joback Calculated Property
Tfus	584.00	K	Joback Calculated Property
Vc	1.006	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[762.61; 814.29]	J/mol×K	[919.99; 1152.90]
Cp,gas	762.61	J/mol×K	919.99	Joback Calculated Property
Cp,gas	774.18	J/mol×K	958.81	Joback Calculated Property
Cp,gas	784.51	J/mol×K	997.63	Joback Calculated Property
Cp,gas	793.65	J/mol×K	1036.44	Joback Calculated Property
Cp,gas	801.64	J/mol×K	1075.26	Joback Calculated Property
Cp,gas	808.51	J/mol×K	1114.08	Joback Calculated Property
Cp,gas	814.29	J/mol×K	1152.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, 2-bromo-5-fluorobenzyl isobutyl ester.

Sources

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

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