Chemical Properties of Isophthalic acid, 3-fluorophenyl isohexyl ester

InChI

InChI=1S/C20H21FO4/c1-14(2)6-5-11-24-19(22)15-7-3-8-16(12-15)20(23)25-18-10-4-9-17(21)13-18/h3-4,7-10,12-14H,5-6,11H2,1-2H3

InChI Key

WUABVLJKQVZHJI-UHFFFAOYSA-N

Formula

C20H21FO4

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)Oc2cccc(F)c2)c1

Molecular Weight¹

344.38

• 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	0.8972		Relay (1.0) Calculated Property
ΔfG°	-342.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-828.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.99	kJ/mol	Joback Calculated Property
ΔvapH°	96.70	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-5.87		Relay (1.0) Calculated Property
logPoct/wat	4.638		Crippen Calculated Property
McVol	261.790	ml/mol	McGowan Calculated Property
Pc	1664.61	kPa	Joback Calculated Property
Inp	[2586.00; 2586.00]
Inp	2586.00		NIST
Inp	2586.00		NIST
Tboil	654.91	K	Relay (1.0) Calculated Property
Tc	893.64	K	Relay (1.0) Calculated Property
Tfus	314.54	K	Relay (1.0) Calculated Property
Vc	0.953	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[788.22; 852.30]	J/mol×K	[871.73; 1092.61]
Cp,gas	788.22	J/mol×K	871.73	Joback Calculated Property
Cp,gas	801.95	J/mol×K	908.54	Joback Calculated Property
Cp,gas	814.42	J/mol×K	945.36	Joback Calculated Property
Cp,gas	825.65	J/mol×K	982.17	Joback Calculated Property
Cp,gas	835.69	J/mol×K	1018.98	Joback Calculated Property
Cp,gas	844.56	J/mol×K	1055.79	Joback Calculated Property
Cp,gas	852.30	J/mol×K	1092.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3-fluorophenyl isohexyl ester.

Sources

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

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