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

InChI

InChI=1S/C13H16F2O2/c1-4-8(2)7-17-13(16)11-10(14)6-5-9(3)12(11)15/h5-6,8H,4,7H2,1-3H3

InChI Key

GECDLUFFSQWEFF-UHFFFAOYSA-N

Formula

C13H16F2O2

SMILES

CCC(C)COC(=O)c1c(F)ccc(C)c1F

Molecular Weight¹

242.26

• 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°	-483.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-751.83	kJ/mol	Joback Calculated Property
ΔfusH°	27.72	kJ/mol	Joback Calculated Property
ΔvapH°	55.93	kJ/mol	Joback Calculated Property
log10WS	-4.29		Crippen Calculated Property
logPoct/wat	3.476		Crippen Calculated Property
McVol	181.250	ml/mol	McGowan Calculated Property
Pc	2036.39	kPa	Joback Calculated Property
Inp	[1558.00; 1558.00]
Inp	1558.00		NIST
Inp	1558.00		NIST
Tboil	612.85	K	Joback Calculated Property
Tc	804.91	K	Joback Calculated Property
Tfus	358.59	K	Joback Calculated Property
Vc	0.710	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[458.91; 533.24]	J/mol×K	[612.85; 804.91]
Cp,gas	458.91	J/mol×K	612.85	Joback Calculated Property
Cp,gas	473.01	J/mol×K	644.86	Joback Calculated Property
Cp,gas	486.42	J/mol×K	676.87	Joback Calculated Property
Cp,gas	499.14	J/mol×K	708.88	Joback Calculated Property
Cp,gas	511.18	J/mol×K	740.89	Joback Calculated Property
Cp,gas	522.54	J/mol×K	772.90	Joback Calculated Property
Cp,gas	533.24	J/mol×K	804.91	Joback Calculated Property

Similar Compounds

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

Sources

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

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