Chemical Properties of 2,4,5-Trifluoro-3-methoxybenzoic acid, 4-nitrophenyl ester

InChI

InChI=1S/C14H8F3NO5/c1-22-13-11(16)9(6-10(15)12(13)17)14(19)23-8-4-2-7(3-5-8)18(20)21/h2-6H,1H3

InChI Key

XJTAUUAMKKAXOJ-UHFFFAOYSA-N

Formula

C14H8F3NO5

SMILES

COc1c(F)c(F)cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1F

Molecular Weight¹

327.21

• 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	0.8219		Relay (1.0) Calculated Property
ΔfG°	-644.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-787.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.73	kJ/mol	Joback Calculated Property
ΔvapH°	101.92	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-5.17		Relay (1.0) Calculated Property
logPoct/wat	3.240		Crippen Calculated Property
McVol	196.640	ml/mol	McGowan Calculated Property
Pc	2336.03	kPa	Joback Calculated Property
Inp	[2045.00; 2045.00]
Inp	2045.00		NIST
Inp	2045.00		NIST
Tboil	614.20	K	Relay (1.0) Calculated Property
Tc	904.17	K	Relay (1.0) Calculated Property
Tfus	385.62	K	Relay (1.0) Calculated Property
Vc	0.709	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[550.73; 592.76]	J/mol×K	[846.34; 1078.32]
Cp,gas	550.73	J/mol×K	846.34	Joback Calculated Property
Cp,gas	560.37	J/mol×K	885.00	Joback Calculated Property
Cp,gas	568.95	J/mol×K	923.67	Joback Calculated Property
Cp,gas	576.48	J/mol×K	962.33	Joback Calculated Property
Cp,gas	582.96	J/mol×K	1000.99	Joback Calculated Property
Cp,gas	588.39	J/mol×K	1039.65	Joback Calculated Property
Cp,gas	592.76	J/mol×K	1078.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,4,5-Trifluoro-3-methoxybenzoic acid, 4-nitrophenyl ester.

Sources

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

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