Chemical Properties of 2-Fluoro-6-trifluoromethylbenzoic acid, 4-nitrophenyl ester

InChI

InChI=1S/C14H7F4NO4/c15-11-3-1-2-10(14(16,17)18)12(11)13(20)23-9-6-4-8(5-7-9)19(21)22/h1-7H

InChI Key

GIQWXHMRPQOIMN-UHFFFAOYSA-N

Formula

C14H7F4NO4

SMILES

O=C(Oc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1C(F)(F)F

Molecular Weight¹

329.20

• 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	0.7497		Relay (1.0) Calculated Property
ΔfG°	-711.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-976.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.98	kJ/mol	Joback Calculated Property
ΔvapH°	95.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-5.15		Relay (1.0) Calculated Property
logPoct/wat	3.972		Crippen Calculated Property
McVol	192.540	ml/mol	McGowan Calculated Property
Pc	2384.19	kPa	Joback Calculated Property
Inp	[2043.00; 2043.00]
Inp	2043.00		NIST
Inp	2043.00		NIST
Tboil	604.91	K	Relay (1.0) Calculated Property
Tc	878.10	K	Relay (1.0) Calculated Property
Tfus	358.26	K	Relay (1.0) Calculated Property
Vc	0.682	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[539.75; 585.39]	J/mol×K	[810.00; 1044.90]
Cp,gas	539.75	J/mol×K	810.00	Joback Calculated Property
Cp,gas	549.60	J/mol×K	849.15	Joback Calculated Property
Cp,gas	558.47	J/mol×K	888.30	Joback Calculated Property
Cp,gas	566.42	J/mol×K	927.45	Joback Calculated Property
Cp,gas	573.51	J/mol×K	966.60	Joback Calculated Property
Cp,gas	579.81	J/mol×K	1005.75	Joback Calculated Property
Cp,gas	585.39	J/mol×K	1044.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-6-trifluoromethylbenzoic acid, 4-nitrophenyl ester.

Sources

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

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