Chemical Properties of 3,4-Difluorobenzoic acid, 4-hexadecyl ester

InChI

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

InChI Key

WBMSTNKQTAWCEJ-UHFFFAOYSA-N

Formula

C23H36F2O2

SMILES

CCCCCCCCCCCCC(CCC)OC(=O)c1ccc(F)c(F)c1

Molecular Weight¹

382.53

• 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°	-390.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-946.76	kJ/mol	Joback Calculated Property
ΔfusH°	54.01	kJ/mol	Joback Calculated Property
ΔvapH°	77.53	kJ/mol	Joback Calculated Property
log10WS	-8.77		Crippen Calculated Property
logPoct/wat	7.601		Crippen Calculated Property
McVol	322.150	ml/mol	McGowan Calculated Property
Pc	1000.81	kPa	Joback Calculated Property
Inp	[2405.00; 2405.00]
Inp	2405.00		NIST
Inp	2405.00		NIST
Tboil	836.67	K	Joback Calculated Property
Tc	1027.18	K	Joback Calculated Property
Tfus	458.77	K	Joback Calculated Property
Vc	1.270	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1020.97; 1114.66]	J/mol×K	[836.67; 1027.18]
Cp,gas	1020.97	J/mol×K	836.67	Joback Calculated Property
Cp,gas	1039.23	J/mol×K	868.42	Joback Calculated Property
Cp,gas	1056.38	J/mol×K	900.17	Joback Calculated Property
Cp,gas	1072.47	J/mol×K	931.93	Joback Calculated Property
Cp,gas	1087.52	J/mol×K	963.68	Joback Calculated Property
Cp,gas	1101.57	J/mol×K	995.43	Joback Calculated Property
Cp,gas	1114.66	J/mol×K	1027.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,4-Difluorobenzoic acid, 4-hexadecyl ester.

Sources

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

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