Chemical Properties of 3-Chloro-2-fluorobenzoic acid, 4-isopropylphenyl ester

InChI

InChI=1S/C16H14ClFO2/c1-10(2)11-6-8-12(9-7-11)20-16(19)13-4-3-5-14(17)15(13)18/h3-10H,1-2H3

InChI Key

KKWCTQWJMJGYFU-UHFFFAOYSA-N

Formula

C16H14ClFO2

SMILES

CC(C)c1ccc(OC(=O)c2cccc(Cl)c2F)cc1

Molecular Weight¹

292.73

• 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	0.6683		Relay (1.0) Calculated Property
ΔfG°	-163.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-445.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.65	kJ/mol	Joback Calculated Property
ΔvapH°	88.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
log10WS	-6.02		Relay (1.0) Calculated Property
logPoct/wat	4.822		Crippen Calculated Property
McVol	210.230	ml/mol	McGowan Calculated Property
Pc	2133.46	kPa	Joback Calculated Property
Inp	[2184.00; 2184.00]
Inp	2184.00		NIST
Inp	2184.00		NIST
Tboil	605.94	K	Relay (1.0) Calculated Property
Tc	870.71	K	Relay (1.0) Calculated Property
Tfus	328.32	K	Relay (1.0) Calculated Property
Vc	0.753	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[549.74; 617.54]	J/mol×K	[746.33; 978.53]
Cp,gas	549.74	J/mol×K	746.33	Joback Calculated Property
Cp,gas	563.68	J/mol×K	785.03	Joback Calculated Property
Cp,gas	576.52	J/mol×K	823.73	Joback Calculated Property
Cp,gas	588.28	J/mol×K	862.43	Joback Calculated Property
Cp,gas	599.02	J/mol×K	901.13	Joback Calculated Property
Cp,gas	608.76	J/mol×K	939.83	Joback Calculated Property
Cp,gas	617.54	J/mol×K	978.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloro-2-fluorobenzoic acid, 4-isopropylphenyl ester.

Sources

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

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