Chemical Properties of 3-Chloro2-fluorobenzoic acid, 6-pentadecyl ester

InChI

InChI=1S/C22H34ClFO2/c1-3-5-7-8-9-10-12-15-18(14-11-6-4-2)26-22(25)19-16-13-17-20(23)21(19)24/h13,16-18H,3-12,14-15H2,1-2H3

InChI Key

XRFKUCZZWKPQTF-UHFFFAOYSA-N

Formula

C22H34ClFO2

SMILES

CCCCCCCCCC(CCCCC)OC(=O)c1cccc(Cl)c1F

Molecular Weight¹

384.96

• 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°	-215.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-745.75	kJ/mol	Joback Calculated Property
ΔfusH°	52.54	kJ/mol	Joback Calculated Property
ΔvapH°	80.50	kJ/mol	Joback Calculated Property
log10WS	-8.70		Crippen Calculated Property
logPoct/wat	7.726		Crippen Calculated Property
McVol	318.530	ml/mol	McGowan Calculated Property
Pc	1070.06	kPa	Joback Calculated Property
Inp	[2546.00; 2546.00]
Inp	2546.00		NIST
Inp	2546.00		NIST
Tboil	851.95	K	Joback Calculated Property
Tc	1048.82	K	Joback Calculated Property
Tfus	476.83	K	Joback Calculated Property
Vc	1.244	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[983.73; 1071.50]	J/mol×K	[851.95; 1048.82]
Cp,gas	983.73	J/mol×K	851.95	Joback Calculated Property
Cp,gas	1000.99	J/mol×K	884.76	Joback Calculated Property
Cp,gas	1017.15	J/mol×K	917.57	Joback Calculated Property
Cp,gas	1032.24	J/mol×K	950.39	Joback Calculated Property
Cp,gas	1046.31	J/mol×K	983.20	Joback Calculated Property
Cp,gas	1059.38	J/mol×K	1016.01	Joback Calculated Property
Cp,gas	1071.50	J/mol×K	1048.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloro2-fluorobenzoic acid, 6-pentadecyl ester.

Sources

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

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