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

InChI

InChI=1S/C12H14ClFO2/c1-7(2)8(3)16-12(15)9-5-4-6-10(13)11(9)14/h4-8H,1-3H3

InChI Key

FPBCBFOPARLNPO-UHFFFAOYSA-N

Formula

C12H14ClFO2

SMILES

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

Molecular Weight¹

244.69

• 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°	-302.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-544.63	kJ/mol	Joback Calculated Property
ΔfusH°	23.12	kJ/mol	Joback Calculated Property
ΔvapH°	57.85	kJ/mol	Joback Calculated Property
log10WS	-4.28		Crippen Calculated Property
logPoct/wat	3.680		Crippen Calculated Property
McVol	177.630	ml/mol	McGowan Calculated Property
Pc	2291.52	kPa	Joback Calculated Property
Inp	[1589.00; 1589.00]
Inp	1589.00		NIST
Inp	1589.00		NIST
Tboil	622.71	K	Joback Calculated Property
Tc	833.20	K	Joback Calculated Property
Tfus	349.13	K	Joback Calculated Property
Vc	0.678	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[429.66; 500.48]	J/mol×K	[622.71; 833.20]
Cp,gas	429.66	J/mol×K	622.71	Joback Calculated Property
Cp,gas	443.42	J/mol×K	657.79	Joback Calculated Property
Cp,gas	456.38	J/mol×K	692.87	Joback Calculated Property
Cp,gas	468.55	J/mol×K	727.95	Joback Calculated Property
Cp,gas	479.95	J/mol×K	763.03	Joback Calculated Property
Cp,gas	490.59	J/mol×K	798.12	Joback Calculated Property
Cp,gas	500.48	J/mol×K	833.20	Joback Calculated Property

Similar Compounds

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

Sources

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

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