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

InChI

InChI=1S/C12H14ClFO2/c1-3-5-8(2)16-12(15)9-6-4-7-10(13)11(9)14/h4,6-8H,3,5H2,1-2H3

InChI Key

RWVDQAVTFWQLPA-UHFFFAOYSA-N

Formula

C12H14ClFO2

SMILES

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

Molecular Weight¹

244.69

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.22	kJ/mol	Joback Calculated Property
logPoct/wat	3.825		Crippen Calculated Property
McVol	177.630	ml/mol	McGowan Calculated Property
Inp	[1587.00; 1587.00]
Inp	1587.00		NIST
Inp	1587.00		NIST
Tboil	535.81	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[245.52; 537.80]	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			2.93820e+01
Coefficient B			9.15640e-01
Coefficient C			-4.71520e-04
Coefficient D			6.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	245.52	J/mol×K	273.00	Calculated Property
Cp,gas	297.15	J/mol×K	353.78	Calculated Property
Cp,gas	343.51	J/mol×K	434.56	Calculated Property
Cp,gas	384.82	J/mol×K	515.33	Calculated Property
Cp,gas	421.27	J/mol×K	596.11	Calculated Property
Cp,gas	453.07	J/mol×K	676.89	Calculated Property
Cp,gas	480.42	J/mol×K	757.67	Calculated Property
Cp,gas	503.52	J/mol×K	838.44	Calculated Property
Cp,gas	522.58	J/mol×K	919.22	Calculated Property
Cp,gas	537.80	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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