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

InChI

InChI=1S/C13H16F2O2/c1-3-4-5-8-17-13(16)11-10(14)7-6-9(2)12(11)15/h6-7H,3-5,8H2,1-2H3

InChI Key

APCOKOCFDKVPJD-UHFFFAOYSA-N

Formula

C13H16F2O2

SMILES

CCCCCOC(=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°	-481.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-746.55	kJ/mol	Joback Calculated Property
ΔfusH°	31.25	kJ/mol	Joback Calculated Property
ΔvapH°	56.32	kJ/mol	Joback Calculated Property
log10WS	-4.53		Crippen Calculated Property
logPoct/wat	3.620		Crippen Calculated Property
McVol	181.250	ml/mol	McGowan Calculated Property
Pc	2021.76	kPa	Joback Calculated Property
Inp	[1587.00; 1587.00]
Inp	1587.00		NIST
Inp	1587.00		NIST
Tboil	613.29	K	Joback Calculated Property
Tc	801.92	K	Joback Calculated Property
Tfus	373.59	K	Joback Calculated Property
Vc	0.716	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[458.48; 531.52]	J/mol×K	[613.29; 801.92]
Cp,gas	458.48	J/mol×K	613.29	Joback Calculated Property
Cp,gas	472.29	J/mol×K	644.73	Joback Calculated Property
Cp,gas	485.43	J/mol×K	676.17	Joback Calculated Property
Cp,gas	497.92	J/mol×K	707.61	Joback Calculated Property
Cp,gas	509.76	J/mol×K	739.04	Joback Calculated Property
Cp,gas	520.96	J/mol×K	770.48	Joback Calculated Property
Cp,gas	531.52	J/mol×K	801.92	Joback Calculated Property

Similar Compounds

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

Sources

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

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