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

InChI

InChI=1S/C20H20BrFO4/c1-13(2)5-4-10-25-19(23)14-6-3-7-15(11-14)20(24)26-18-9-8-16(22)12-17(18)21/h3,6-9,11-13H,4-5,10H2,1-2H3

InChI Key

WQVJYPATQKWXFL-UHFFFAOYSA-N

Formula

C20H20BrFO4

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)Oc2ccc(F)cc2Br)c1

Molecular Weight¹

423.27

• 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°	-337.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-682.14	kJ/mol	Joback Calculated Property
ΔfusH°	44.89	kJ/mol	Joback Calculated Property
ΔvapH°	90.19	kJ/mol	Joback Calculated Property
log10WS	-7.15		Crippen Calculated Property
logPoct/wat	5.400		Crippen Calculated Property
McVol	279.290	ml/mol	McGowan Calculated Property
Pc	1740.46	kPa	Joback Calculated Property
Inp	[2823.00; 2823.00]
Inp	2823.00		NIST
Inp	2823.00		NIST
Tboil	942.87	K	Joback Calculated Property
Tc	1174.46	K	Joback Calculated Property
Tfus	595.27	K	Joback Calculated Property
Vc	1.062	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[819.86; 871.96]	J/mol×K	[942.87; 1174.46]
Cp,gas	819.86	J/mol×K	942.87	Joback Calculated Property
Cp,gas	831.53	J/mol×K	981.47	Joback Calculated Property
Cp,gas	841.96	J/mol×K	1020.07	Joback Calculated Property
Cp,gas	851.18	J/mol×K	1058.67	Joback Calculated Property
Cp,gas	859.22	J/mol×K	1097.26	Joback Calculated Property
Cp,gas	866.14	J/mol×K	1135.86	Joback Calculated Property
Cp,gas	871.96	J/mol×K	1174.46	Joback Calculated Property

Similar Compounds

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

Sources

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

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