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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.5953		Relay (1.0) Calculated Property
ΔfG°	-299.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-585.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.64	kJ/mol	Joback Calculated Property
ΔvapH°	71.89	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-4.54		Relay (1.0) Calculated Property
logPoct/wat	3.825		Crippen Calculated Property
McVol	177.630	ml/mol	McGowan Calculated Property
Pc	2274.07	kPa	Joback Calculated Property
Inp	[1587.00; 1587.00]
Inp	1587.00		NIST
Inp	1587.00		NIST
Tboil	535.81	K	Relay (1.0) Calculated Property
Tc	742.31	K	Relay (1.0) Calculated Property
Tfus	244.01	K	Relay (1.0) Calculated Property
Vc	0.647	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[429.19; 498.75]	J/mol×K	[623.15; 829.57]
Cp,gas	429.19	J/mol×K	623.15	Joback Calculated Property
Cp,gas	442.65	J/mol×K	657.55	Joback Calculated Property
Cp,gas	455.34	J/mol×K	691.96	Joback Calculated Property
Cp,gas	467.28	J/mol×K	726.36	Joback Calculated Property
Cp,gas	478.49	J/mol×K	760.77	Joback Calculated Property
Cp,gas	488.97	J/mol×K	795.17	Joback Calculated Property
Cp,gas	498.75	J/mol×K	829.57	Joback Calculated Property

Similar Compounds

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

Sources

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

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