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

InChI

InChI=1S/C12H14F2O2/c1-7(2)6-16-12(15)10-9(13)5-4-8(3)11(10)14/h4-5,7H,6H2,1-3H3

InChI Key

ZFCUZWIAYRXTCL-UHFFFAOYSA-N

Formula

C12H14F2O2

SMILES

Cc1ccc(F)c(C(=O)OCC(C)C)c1F

Molecular Weight¹

228.24

• 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	0.5995		Relay (1.0) Calculated Property
ΔfG°	-492.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-738.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.13	kJ/mol	Joback Calculated Property
ΔvapH°	65.10	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-4.31		Relay (1.0) Calculated Property
logPoct/wat	3.086		Crippen Calculated Property
McVol	167.160	ml/mol	McGowan Calculated Property
Pc	2224.99	kPa	Joback Calculated Property
Inp	[1454.00; 1454.00]
Inp	1454.00		NIST
Inp	1454.00		NIST
Tboil	526.07	K	Relay (1.0) Calculated Property
Tc	720.82	K	Relay (1.0) Calculated Property
Tfus	277.84	K	Relay (1.0) Calculated Property
Vc	0.624	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[409.75; 480.58]	J/mol×K	[589.97; 784.39]
Cp,gas	409.75	J/mol×K	589.97	Joback Calculated Property
Cp,gas	423.16	J/mol×K	622.37	Joback Calculated Property
Cp,gas	435.93	J/mol×K	654.78	Joback Calculated Property
Cp,gas	448.05	J/mol×K	687.18	Joback Calculated Property
Cp,gas	459.52	J/mol×K	719.58	Joback Calculated Property
Cp,gas	470.37	J/mol×K	751.99	Joback Calculated Property
Cp,gas	480.58	J/mol×K	784.39	Joback Calculated Property

Similar Compounds

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

Sources

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

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