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

InChI

InChI=1S/C11H12ClFO2/c1-7(2)6-15-11(14)8-4-3-5-9(12)10(8)13/h3-5,7H,6H2,1-2H3

InChI Key

GWOJLUGHIBLUHF-UHFFFAOYSA-N

Formula

C11H12ClFO2

SMILES

CC(C)COC(=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°	-308.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-518.71	kJ/mol	Joback Calculated Property
ΔfusH°	24.05	kJ/mol	Joback Calculated Property
ΔvapH°	56.02	kJ/mol	Joback Calculated Property
log10WS	-3.74		Crippen Calculated Property
logPoct/wat	3.292		Crippen Calculated Property
McVol	163.540	ml/mol	McGowan Calculated Property
Pc	2497.50	kPa	Joback Calculated Property
Inp	[1536.00; 1536.00]
Inp	1536.00		NIST
Inp	1536.00		NIST
Tboil	600.27	K	Joback Calculated Property
Tc	809.94	K	Joback Calculated Property
Tfus	352.86	K	Joback Calculated Property
Vc	0.628	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[380.72; 446.58]	J/mol×K	[600.27; 809.94]
Cp,gas	380.72	J/mol×K	600.27	Joback Calculated Property
Cp,gas	393.46	J/mol×K	635.22	Joback Calculated Property
Cp,gas	405.48	J/mol×K	670.16	Joback Calculated Property
Cp,gas	416.79	J/mol×K	705.11	Joback Calculated Property
Cp,gas	427.40	J/mol×K	740.05	Joback Calculated Property
Cp,gas	437.33	J/mol×K	775.00	Joback Calculated Property
Cp,gas	446.58	J/mol×K	809.94	Joback Calculated Property

Similar Compounds

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

Sources

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

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