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

InChI

InChI=1S/C8H6ClFO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,1H3

InChI Key

WBTHSEQMJLZATD-UHFFFAOYSA-N

Formula

C8H6ClFO2

SMILES

COC(=O)c1cccc(Cl)c1F

Molecular Weight¹

188.58

• 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°	-331.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-451.51	kJ/mol	Joback Calculated Property
ΔfusH°	19.80	kJ/mol	Joback Calculated Property
ΔvapH°	49.73	kJ/mol	Joback Calculated Property
log10WS	-2.73		Crippen Calculated Property
logPoct/wat	2.266		Crippen Calculated Property
McVol	121.270	ml/mol	McGowan Calculated Property
Pc	3376.28	kPa	Joback Calculated Property
Inp	[1279.00; 1279.00]
Inp	1279.00		NIST
Inp	1279.00		NIST
Tboil	532.07	K	Joback Calculated Property
Tc	747.81	K	Joback Calculated Property
Tfus	334.05	K	Joback Calculated Property
Vc	0.467	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.16; 294.85]	J/mol×K	[532.07; 747.81]
Cp,gas	245.16	J/mol×K	532.07	Joback Calculated Property
Cp,gas	254.72	J/mol×K	568.03	Joback Calculated Property
Cp,gas	263.75	J/mol×K	603.98	Joback Calculated Property
Cp,gas	272.28	J/mol×K	639.94	Joback Calculated Property
Cp,gas	280.31	J/mol×K	675.90	Joback Calculated Property
Cp,gas	287.83	J/mol×K	711.85	Joback Calculated Property
Cp,gas	294.85	J/mol×K	747.81	Joback Calculated Property

Similar Compounds

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

Sources

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

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