Chemical Properties of 3-Chloro-2-fluorobenzoic acid, butyl ester

InChI

InChI=1S/C11H12ClFO2/c1-2-3-7-15-11(14)8-5-4-6-9(12)10(8)13/h4-6H,2-3,7H2,1H3

InChI Key

QACRPDSIVSSJJU-UHFFFAOYSA-N

Formula

C11H12ClFO2

SMILES

CCCCOC(=O)c1cccc(Cl)c1F

Molecular Weight¹

230.66

• 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°	-305.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-513.43	kJ/mol	Joback Calculated Property
ΔfusH°	27.57	kJ/mol	Joback Calculated Property
ΔvapH°	56.40	kJ/mol	Joback Calculated Property
log10WS	-3.99		Crippen Calculated Property
logPoct/wat	3.436		Crippen Calculated Property
McVol	163.540	ml/mol	McGowan Calculated Property
Pc	2477.65	kPa	Joback Calculated Property
Inp	[1574.00; 1574.00]
Inp	1574.00		NIST
Inp	1574.00		NIST
Tboil	600.71	K	Joback Calculated Property
Tc	806.23	K	Joback Calculated Property
Tfus	367.86	K	Joback Calculated Property
Vc	0.634	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[380.28; 444.88]	J/mol×K	[600.71; 806.23]
Cp,gas	380.28	J/mol×K	600.71	Joback Calculated Property
Cp,gas	392.71	J/mol×K	634.96	Joback Calculated Property
Cp,gas	404.47	J/mol×K	669.22	Joback Calculated Property
Cp,gas	415.55	J/mol×K	703.47	Joback Calculated Property
Cp,gas	425.97	J/mol×K	737.72	Joback Calculated Property
Cp,gas	435.75	J/mol×K	771.97	Joback Calculated Property
Cp,gas	444.88	J/mol×K	806.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloro-2-fluorobenzoic acid, butyl ester.

Sources

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

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