Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, 2-methylpentyl ester

InChI

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

InChI Key

RSKROLMQYWFZNF-UHFFFAOYSA-N

Formula

C14H16F4O2

SMILES

CCCC(C)COC(=O)c1ccc(C(F)(F)F)c(F)c1

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	0.6697		Relay (1.0) Calculated Property
ΔfG°	-852.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-1265.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.45	kJ/mol	Joback Calculated Property
ΔvapH°	67.66	kJ/mol	Relay (1.0) Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
log10WS	-5.21		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	[1494.00; 1494.00]
Inp	1494.00		NIST
Inp	1494.00		NIST
Tboil	537.63	K	Relay (1.0) Calculated Property
Tc	706.72	K	Relay (1.0) Calculated Property
Tfus	266.60	K	Relay (1.0) Calculated Property
Vc	0.727	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 3-Fluoro-4-trifluoromethylbenzoic acid, 2-methylpentyl ester.

Sources

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

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