Chemical Properties of 2-Fluoro-5-trifluoromethylbenzoic acid, isohexyl ester

InChI

InChI=1S/C14H16F4O2/c1-9(2)4-3-7-20-13(19)11-8-10(14(16,17)18)5-6-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3

InChI Key

LTQRGHNAQLANRW-UHFFFAOYSA-N

Formula

C14H16F4O2

SMILES

CC(C)CCCOC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

292.27

• 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	0.6752		Relay (1.0) Calculated Property
ΔfG°	-852.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-1261.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.45	kJ/mol	Joback Calculated Property
ΔvapH°	68.28	kJ/mol	Relay (1.0) Calculated Property
IE	9.55	eV	Relay (1.0) Calculated Property
log10WS	-5.29		Relay (1.0) Calculated Property
logPoct/wat	4.438		Crippen Calculated Property
McVol	198.880	ml/mol	McGowan Calculated Property
Pc	1783.35	kPa	Joback Calculated Property
Inp	[1488.00; 1488.00]
Inp	1488.00		NIST
Inp	1488.00		NIST
Tboil	533.50	K	Relay (1.0) Calculated Property
Tc	726.19	K	Relay (1.0) Calculated Property
Tfus	302.79	K	Relay (1.0) Calculated Property
Vc	0.732	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[529.19; 603.08]	J/mol×K	[626.06; 809.25]
Cp,gas	529.19	J/mol×K	626.06	Joback Calculated Property
Cp,gas	543.41	J/mol×K	656.59	Joback Calculated Property
Cp,gas	556.84	J/mol×K	687.12	Joback Calculated Property
Cp,gas	569.49	J/mol×K	717.66	Joback Calculated Property
Cp,gas	581.39	J/mol×K	748.19	Joback Calculated Property
Cp,gas	592.58	J/mol×K	778.72	Joback Calculated Property
Cp,gas	603.08	J/mol×K	809.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-5-trifluoromethylbenzoic acid, isohexyl ester.

Sources

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

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