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

InChI

InChI=1S/C13H16ClFO2/c1-3-5-9(2)8-17-13(16)10-6-4-7-11(14)12(10)15/h4,6-7,9H,3,5,8H2,1-2H3

InChI Key

OHLHFIVCYOSEQR-UHFFFAOYSA-N

Formula

C13H16ClFO2

SMILES

CCCC(C)COC(=O)c1cccc(Cl)c1F

Molecular Weight¹

258.72

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[266.73; 589.39]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.84730e+01
Coefficient B			1.01064e+00
Coefficient C			-5.25920e-04
Coefficient D			7.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	266.73	J/mol×K	273.00	Calculated Property
Cp,gas	323.57	J/mol×K	353.78	Calculated Property
Cp,gas	374.59	J/mol×K	434.56	Calculated Property
Cp,gas	420.05	J/mol×K	515.33	Calculated Property
Cp,gas	460.18	J/mol×K	596.11	Calculated Property
Cp,gas	495.23	J/mol×K	676.89	Calculated Property
Cp,gas	525.44	J/mol×K	757.67	Calculated Property
Cp,gas	551.04	J/mol×K	838.44	Calculated Property
Cp,gas	572.28	J/mol×K	919.22	Calculated Property
Cp,gas	589.39	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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