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

InChI

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

InChI Key

RNIWQEWNUXFRAW-UHFFFAOYSA-N

Formula

C12H14ClFO2

SMILES

CC(C)(C)COC(=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°	-294.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-542.82	kJ/mol	Joback Calculated Property
ΔfusH°	22.75	kJ/mol	Joback Calculated Property
ΔvapH°	57.33	kJ/mol	Joback Calculated Property
log10WS	-4.16		Crippen Calculated Property
logPoct/wat	3.682		Crippen Calculated Property
McVol	177.630	ml/mol	McGowan Calculated Property
Pc	2298.11	kPa	Joback Calculated Property
Inp	[1561.00; 1561.00]
Inp	1561.00		NIST
Inp	1561.00		NIST
Tboil	620.36	K	Joback Calculated Property
Tc	834.35	K	Joback Calculated Property
Tfus	381.55	K	Joback Calculated Property
Vc	0.679	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[432.07; 501.99]	J/mol×K	[620.36; 834.35]
Cp,gas	432.07	J/mol×K	620.36	Joback Calculated Property
Cp,gas	445.82	J/mol×K	656.02	Joback Calculated Property
Cp,gas	458.69	J/mol×K	691.69	Joback Calculated Property
Cp,gas	470.71	J/mol×K	727.35	Joback Calculated Property
Cp,gas	481.91	J/mol×K	763.02	Joback Calculated Property
Cp,gas	492.33	J/mol×K	798.68	Joback Calculated Property
Cp,gas	501.99	J/mol×K	834.35	Joback Calculated Property

Similar Compounds

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

Sources

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

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