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

InChI

InChI=1S/C18H16F2O4/c1-11(2)10-23-17(21)12-4-3-5-13(6-12)18(22)24-16-8-14(19)7-15(20)9-16/h3-9,11H,10H2,1-2H3

InChI Key

KUZRLOIEONSDDY-UHFFFAOYSA-N

Formula

C18H16F2O4

SMILES

CC(C)COC(=O)c1cccc(C(=O)Oc2cc(F)cc(F)c2)c1

Molecular Weight¹

334.31

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8404		Relay (... Calculated Property
ΔfG°	-563.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-959.20	kJ/mol	Relay (... Calculated Property
ΔfusH°	37.50	kJ/mol	Joback Calculated Property
ΔvapH°	88.59	kJ/mol	Relay (... Calculated Property
IE	9.14	eV	Relay (... Calculated Property
log10WS	-5.83		Relay (... Calculated Property
logPoct/wat	3.997		Crippen Calculated Property
McVol	235.380	ml/mol	McGowan Calculated Property
Pc	1859.51	kPa	Joback Calculated Property
Inp	[2293.00; 2293.00]
Inp	2293.00		NIST
Inp	2293.00		NIST
Tboil	633.35	K	Relay (... Calculated Property
Tc	868.21	K	Relay (... Calculated Property
Tfus	329.35	K	Relay (... Calculated Property
Vc	0.870	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[681.29; 741.49]	J/mol×K	[830.22; 1048.59]
Cp,gas	681.29	J/mol×K	830.22	Joback Calculated Property
Cp,gas	694.12	J/mol×K	866.62	Joback Calculated Property
Cp,gas	705.81	J/mol×K	903.01	Joback Calculated Property
Cp,gas	716.37	J/mol×K	939.41	Joback Calculated Property
Cp,gas	725.83	J/mol×K	975.80	Joback Calculated Property
Cp,gas	734.20	J/mol×K	1012.20	Joback Calculated Property
Cp,gas	741.49	J/mol×K	1048.59	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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