Chemical Properties of 3-Chloro2-fluorobenzoic acid, 3-hexadecyl ester

InChI

InChI=1S/C23H36ClFO2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(4-2)27-23(26)20-17-15-18-21(24)22(20)25/h15,17-19H,3-14,16H2,1-2H3

InChI Key

LBSZBBPFLCGGTD-UHFFFAOYSA-N

Formula

C23H36ClFO2

SMILES

CCCCCCCCCCCCCC(CC)OC(=O)c1cccc(Cl)c1F

Molecular Weight¹

398.98

• 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°	-207.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-766.39	kJ/mol	Joback Calculated Property
ΔfusH°	55.13	kJ/mol	Joback Calculated Property
ΔvapH°	82.73	kJ/mol	Joback Calculated Property
log10WS	-9.12		Crippen Calculated Property
logPoct/wat	8.116		Crippen Calculated Property
McVol	332.620	ml/mol	McGowan Calculated Property
Pc	1005.89	kPa	Joback Calculated Property
Inp	[2702.00; 2702.00]
Inp	2702.00		NIST
Inp	2702.00		NIST
Tboil	874.83	K	Joback Calculated Property
Tc	1074.11	K	Joback Calculated Property
Tfus	488.10	K	Joback Calculated Property
Vc	1.300	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1044.42; 1133.33]	J/mol×K	[874.83; 1074.11]
Cp,gas	1044.42	J/mol×K	874.83	Joback Calculated Property
Cp,gas	1061.98	J/mol×K	908.04	Joback Calculated Property
Cp,gas	1078.38	J/mol×K	941.26	Joback Calculated Property
Cp,gas	1093.68	J/mol×K	974.47	Joback Calculated Property
Cp,gas	1107.91	J/mol×K	1007.68	Joback Calculated Property
Cp,gas	1121.11	J/mol×K	1040.89	Joback Calculated Property
Cp,gas	1133.33	J/mol×K	1074.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloro2-fluorobenzoic acid, 3-hexadecyl ester.

Sources

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

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