Chemical Properties of 3-Fluoro-5-trifluoromethylbenzoic acid, 4-nitrophenyl ester

InChI

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

InChI Key

QTLNOZSGHDQFBP-UHFFFAOYSA-N

Formula

C14H7F4NO4

SMILES

O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(F)cc(C(F)(F)F)c1

Molecular Weight¹

329.20

• 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).
• 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
ΔfG°	-711.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-942.39	kJ/mol	Joback Calculated Property
ΔfusH°	37.98	kJ/mol	Joback Calculated Property
ΔvapH°	74.48	kJ/mol	Joback Calculated Property
log10WS	-5.64		Crippen 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	[2008.00; 2008.00]
Inp	2008.00		NIST
Inp	2008.00		NIST
Tboil	810.00	K	Joback Calculated Property
Tc	1044.90	K	Joback Calculated Property
Tfus	558.49	K	Joback Calculated Property
Vc	0.770	m3/kmol	Joback 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 3-Fluoro-5-trifluoromethylbenzoic acid, 4-nitrophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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