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

InChI

InChI=1S/C26H42F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-26(29)24-23(27)20-19-22(2)25(24)28/h19-20H,3-18,21H2,1-2H3

InChI Key

GUWSMFDAWJODSP-UHFFFAOYSA-N

Formula

C26H42F2O2

SMILES

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

Molecular Weight¹

424.61

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	1.1652		Relay (1.0) Calculated Property
ΔfH°gas	-1015.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.50	kJ/mol	Joback Calculated Property
ΔvapH°	125.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-8.86		Relay (1.0) Calculated Property
logPoct/wat	8.692		Crippen Calculated Property
McVol	364.420	ml/mol	McGowan Calculated Property
Pc	810.30	kPa	Joback Calculated Property
Inp	[2921.00; 2921.00]
Inp	2921.00		NIST
Inp	2921.00		NIST
Tboil	657.57	K	Relay (1.0) Calculated Property
Tc	864.90	K	Relay (1.0) Calculated Property
Tfus	311.54	K	Relay (1.0) Calculated Property
Vc	1.396	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1197.66; 1295.15]	J/mol×K	[892.86; 1093.27]
Cp,gas	1197.66	J/mol×K	892.86	Joback Calculated Property
Cp,gas	1217.07	J/mol×K	926.26	Joback Calculated Property
Cp,gas	1235.16	J/mol×K	959.66	Joback Calculated Property
Cp,gas	1251.96	J/mol×K	993.07	Joback Calculated Property
Cp,gas	1267.53	J/mol×K	1026.47	Joback Calculated Property
Cp,gas	1281.91	J/mol×K	1059.87	Joback Calculated Property
Cp,gas	1295.15	J/mol×K	1093.27	Joback Calculated Property

Similar Compounds

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

Sources

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

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