Chemical Properties of 3-Trifluoromethylbenzoic acid, 4-nitrophenyl ester

InChI

InChI=1S/C14H8F3NO4/c15-14(16,17)10-3-1-2-9(8-10)13(19)22-12-6-4-11(5-7-12)18(20)21/h1-8H

InChI Key

MPDUMTCMFAHNSU-UHFFFAOYSA-N

Formula

C14H8F3NO4

SMILES

O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1

Molecular Weight¹

311.21

• 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°	-507.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-734.81	kJ/mol	Joback Calculated Property
ΔfusH°	35.29	kJ/mol	Joback Calculated Property
ΔvapH°	74.63	kJ/mol	Joback Calculated Property
log10WS	-5.31		Crippen Calculated Property
logPoct/wat	3.833		Crippen Calculated Property
McVol	190.770	ml/mol	McGowan Calculated Property
Pc	2530.27	kPa	Joback Calculated Property
Inp	[2016.00; 2016.00]
Inp	2016.00		NIST
Inp	2016.00		NIST
Tboil	805.75	K	Joback Calculated Property
Tc	1049.32	K	Joback Calculated Property
Tfus	545.38	K	Joback Calculated Property
Vc	0.752	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[533.88; 582.18]	J/mol×K	[805.75; 1049.32]
Cp,gas	533.88	J/mol×K	805.75	Joback Calculated Property
Cp,gas	544.34	J/mol×K	846.35	Joback Calculated Property
Cp,gas	553.72	J/mol×K	886.94	Joback Calculated Property
Cp,gas	562.12	J/mol×K	927.54	Joback Calculated Property
Cp,gas	569.61	J/mol×K	968.13	Joback Calculated Property
Cp,gas	576.27	J/mol×K	1008.73	Joback Calculated Property
Cp,gas	582.18	J/mol×K	1049.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, 4-nitrophenyl ester.

Sources

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

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