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

InChI

InChI=1S/C23H36F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)21-20(24)17-16-19(2)22(21)25/h16-17H,3-15,18H2,1-2H3

InChI Key

GDUDFOFZZXIORV-UHFFFAOYSA-N

Formula

C23H36F2O2

SMILES

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

Molecular Weight¹

382.53

• ω : Acentric Factor.
• 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).
• 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	1.0579		Relay (1.0) Calculated Property
ΔfG°	-397.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-952.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.15	kJ/mol	Joback Calculated Property
ΔvapH°	111.58	kJ/mol	Relay (1.0) Calculated Property
IE	9.06	eV	Relay (1.0) Calculated Property
log10WS	-8.05		Relay (1.0) Calculated Property
logPoct/wat	7.521		Crippen Calculated Property
McVol	322.150	ml/mol	McGowan Calculated Property
Pc	986.40	kPa	Joback Calculated Property
Inp	[2634.00; 2634.00]
Inp	2634.00		NIST
Inp	2634.00		NIST
Tboil	636.83	K	Relay (1.0) Calculated Property
Tc	839.68	K	Relay (1.0) Calculated Property
Tfus	309.29	K	Relay (1.0) Calculated Property
Vc	1.231	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1020.31; 1113.39]	J/mol×K	[842.09; 1032.89]
Cp,gas	1020.31	J/mol×K	842.09	Joback Calculated Property
Cp,gas	1038.45	J/mol×K	873.89	Joback Calculated Property
Cp,gas	1055.49	J/mol×K	905.69	Joback Calculated Property
Cp,gas	1071.48	J/mol×K	937.49	Joback Calculated Property
Cp,gas	1086.44	J/mol×K	969.29	Joback Calculated Property
Cp,gas	1100.40	J/mol×K	1001.09	Joback Calculated Property
Cp,gas	1113.39	J/mol×K	1032.89	Joback Calculated Property

Similar Compounds

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

Sources

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

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