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

InChI

InChI=1S/C16H22F2O2/c1-3-4-5-6-7-8-11-20-16(19)14-13(17)10-9-12(2)15(14)18/h9-10H,3-8,11H2,1-2H3

InChI Key

SKKAAXWBGOWBDI-UHFFFAOYSA-N

Formula

C16H22F2O2

SMILES

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

Molecular Weight¹

284.34

• 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°	-456.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-808.47	kJ/mol	Joback Calculated Property
ΔfusH°	39.02	kJ/mol	Joback Calculated Property
ΔvapH°	62.99	kJ/mol	Joback Calculated Property
log10WS	-5.78		Crippen Calculated Property
logPoct/wat	4.791		Crippen Calculated Property
McVol	223.520	ml/mol	McGowan Calculated Property
Pc	1584.75	kPa	Joback Calculated Property
Inp	[1896.00; 1896.00]
Inp	1896.00		NIST
Inp	1896.00		NIST
Tboil	681.93	K	Joback Calculated Property
Tc	866.02	K	Joback Calculated Property
Tfus	407.40	K	Joback Calculated Property
Vc	0.883	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[614.82; 696.01]	J/mol×K	[681.93; 866.02]
Cp,gas	614.82	J/mol×K	681.93	Joback Calculated Property
Cp,gas	630.26	J/mol×K	712.61	Joback Calculated Property
Cp,gas	644.92	J/mol×K	743.29	Joback Calculated Property
Cp,gas	658.81	J/mol×K	773.98	Joback Calculated Property
Cp,gas	671.94	J/mol×K	804.66	Joback Calculated Property
Cp,gas	684.34	J/mol×K	835.34	Joback Calculated Property
Cp,gas	696.01	J/mol×K	866.02	Joback Calculated Property

Similar Compounds

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

Sources

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

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