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

InChI

InChI=1S/C14H9F3O2/c1-8-5-6-11(16)12(13(8)17)14(18)19-10-4-2-3-9(15)7-10/h2-7H,1H3

InChI Key

FECZMENDKIZMGH-UHFFFAOYSA-N

Formula

C14H9F3O2

SMILES

Cc1ccc(F)c(C(=O)Oc2cccc(F)c2)c1F

Molecular Weight¹

266.22

• 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	0.6372		Relay (1.0) Calculated Property
ΔfG°	-565.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-703.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.57	kJ/mol	Joback Calculated Property
ΔvapH°	83.20	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	-5.22		Relay (1.0) Calculated Property
logPoct/wat	3.632		Crippen Calculated Property
McVol	173.350	ml/mol	McGowan Calculated Property
Pc	2381.86	kPa	Joback Calculated Property
Inp	[1757.00; 1757.00]
Inp	1757.00		NIST
Inp	1757.00		NIST
Tboil	572.94	K	Relay (1.0) Calculated Property
Tc	827.96	K	Relay (1.0) Calculated Property
Tfus	318.15	K	Relay (1.0) Calculated Property
Vc	0.645	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[436.00; 498.46]	J/mol×K	[667.10; 881.67]
Cp,gas	436.00	J/mol×K	667.10	Joback Calculated Property
Cp,gas	448.44	J/mol×K	702.86	Joback Calculated Property
Cp,gas	460.05	J/mol×K	738.62	Joback Calculated Property
Cp,gas	470.83	J/mol×K	774.38	Joback Calculated Property
Cp,gas	480.82	J/mol×K	810.15	Joback Calculated Property
Cp,gas	490.03	J/mol×K	845.91	Joback Calculated Property
Cp,gas	498.46	J/mol×K	881.67	Joback Calculated Property

Similar Compounds

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

Sources

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

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