Chemical Properties of 2,6-Difluoro-3-methylbenzoic acid, 2-nitro-5-fluorophenyl ester

InChI

InChI=1S/C14H8F3NO4/c1-7-2-4-9(16)12(13(7)17)14(19)22-11-6-8(15)3-5-10(11)18(20)21/h2-6H,1H3

InChI Key

QCJJZJLJSOZVNE-UHFFFAOYSA-N

Formula

C14H8F3NO4

SMILES

Cc1ccc(F)c(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1F

Molecular Weight¹

311.21

• 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	0.7616		Relay (1.0) Calculated Property
ΔfG°	-539.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-691.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.54	kJ/mol	Joback Calculated Property
ΔvapH°	97.12	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
log10WS	-5.53		Relay (1.0) Calculated Property
logPoct/wat	3.540		Crippen Calculated Property
McVol	190.770	ml/mol	McGowan Calculated Property
Pc	2374.90	kPa	Joback Calculated Property
Inp	[2109.00; 2109.00]
Inp	2109.00		NIST
Inp	2109.00		NIST
Tboil	604.26	K	Relay (1.0) Calculated Property
Tc	902.47	K	Relay (1.0) Calculated Property
Tfus	353.52	K	Relay (1.0) Calculated Property
Vc	0.692	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[526.53; 572.64]	J/mol×K	[823.92; 1058.23]
Cp,gas	526.53	J/mol×K	823.92	Joback Calculated Property
Cp,gas	536.60	J/mol×K	862.97	Joback Calculated Property
Cp,gas	545.69	J/mol×K	902.02	Joback Calculated Property
Cp,gas	553.82	J/mol×K	941.07	Joback Calculated Property
Cp,gas	561.01	J/mol×K	980.12	Joback Calculated Property
Cp,gas	567.27	J/mol×K	1019.18	Joback Calculated Property
Cp,gas	572.64	J/mol×K	1058.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Difluoro-3-methylbenzoic acid, 2-nitro-5-fluorophenyl ester.

Sources

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

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