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

InChI

InChI=1S/C12H14F2O2/c1-3-4-7-16-12(15)10-9(13)6-5-8(2)11(10)14/h5-6H,3-4,7H2,1-2H3

InChI Key

YDVFVNORRRMMNQ-UHFFFAOYSA-N

Formula

C12H14F2O2

SMILES

CCCCOC(=O)c1c(F)ccc(C)c1F

Molecular Weight¹

228.24

• 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°	-489.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-725.91	kJ/mol	Joback Calculated Property
ΔfusH°	28.66	kJ/mol	Joback Calculated Property
ΔvapH°	54.09	kJ/mol	Joback Calculated Property
log10WS	-4.11		Crippen Calculated Property
logPoct/wat	3.230		Crippen Calculated Property
McVol	167.160	ml/mol	McGowan Calculated Property
Pc	2208.29	kPa	Joback Calculated Property
Inp	[1496.00; 1496.00]
Inp	1496.00		NIST
Inp	1496.00		NIST
Tboil	590.41	K	Joback Calculated Property
Tc	781.18	K	Joback Calculated Property
Tfus	362.32	K	Joback Calculated Property
Vc	0.659	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[409.34; 478.84]	J/mol×K	[590.41; 781.18]
Cp,gas	409.34	J/mol×K	590.41	Joback Calculated Property
Cp,gas	422.45	J/mol×K	622.20	Joback Calculated Property
Cp,gas	434.95	J/mol×K	654.00	Joback Calculated Property
Cp,gas	446.83	J/mol×K	685.79	Joback Calculated Property
Cp,gas	458.10	J/mol×K	717.59	Joback Calculated Property
Cp,gas	468.77	J/mol×K	749.38	Joback Calculated Property
Cp,gas	478.84	J/mol×K	781.18	Joback Calculated Property

Similar Compounds

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

Sources

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

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