Chemical Properties of Isophthalic acid, 3,5-difluorophenyl hexyl ester

InChI

InChI=1S/C20H20F2O4/c1-2-3-4-5-9-25-19(23)14-7-6-8-15(10-14)20(24)26-18-12-16(21)11-17(22)13-18/h6-8,10-13H,2-5,9H2,1H3

InChI Key

URAPRRYAWXICIE-UHFFFAOYSA-N

Formula

C20H20F2O4

SMILES

CCCCCCOC(=O)c1cccc(C(=O)Oc2cc(F)cc(F)c2)c1

Molecular Weight¹

362.37

• 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°	-544.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-899.30	kJ/mol	Joback Calculated Property
ΔfusH°	46.20	kJ/mol	Joback Calculated Property
ΔvapH°	83.33	kJ/mol	Joback Calculated Property
log10WS	-6.56		Crippen Calculated Property
logPoct/wat	4.921		Crippen Calculated Property
McVol	263.560	ml/mol	McGowan Calculated Property
Pc	1575.95	kPa	Joback Calculated Property
Inp	[2567.00; 2567.00]
Inp	2567.00		NIST
Inp	2567.00		NIST
Tboil	876.42	K	Joback Calculated Property
Tc	1090.09	K	Joback Calculated Property
Tfus	551.06	K	Joback Calculated Property
Vc	1.024	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[793.82; 855.05]	J/mol×K	[876.42; 1090.09]
Cp,gas	793.82	J/mol×K	876.42	Joback Calculated Property
Cp,gas	806.87	J/mol×K	912.03	Joback Calculated Property
Cp,gas	818.76	J/mol×K	947.64	Joback Calculated Property
Cp,gas	829.50	J/mol×K	983.25	Joback Calculated Property
Cp,gas	839.11	J/mol×K	1018.86	Joback Calculated Property
Cp,gas	847.62	J/mol×K	1054.47	Joback Calculated Property
Cp,gas	855.05	J/mol×K	1090.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,5-difluorophenyl hexyl ester.

Sources

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

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