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

InChI

InChI=1S/C19H28ClFO2/c1-2-3-4-5-6-7-8-9-10-11-15-23-19(22)16-13-12-14-17(20)18(16)21/h12-14H,2-11,15H2,1H3

InChI Key

MUKSKSBEVNLRGR-UHFFFAOYSA-N

Formula

C19H28ClFO2

SMILES

CCCCCCCCCCCCOC(=O)c1cccc(Cl)c1F

Molecular Weight¹

342.88

Other Names

• 3-Chloro-2-fluorobenzoic acid, dodceyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ω	0.9318		Relay (1.0) Calculated Property
ΔfH°gas	-722.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.88	kJ/mol	Joback Calculated Property
ΔvapH°	101.29	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.33		Relay (1.0) Calculated Property
logPoct/wat	6.557		Crippen Calculated Property
McVol	276.260	ml/mol	McGowan Calculated Property
Pc	1259.27	kPa	Joback Calculated Property
Inp	[2417.00; 2417.00]
Inp	2417.00		NIST
Inp	2417.00		NIST
Tboil	618.48	K	Relay (1.0) Calculated Property
Tc	830.26	K	Relay (1.0) Calculated Property
Tfus	290.85	K	Relay (1.0) Calculated Property
Vc	1.042	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[394.33; 898.40]	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			2.47010e+01
Coefficient B			1.57472e+00
Coefficient C			-8.49120e-04
Coefficient D			1.48100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	394.33	J/mol×K	273.00	Calculated Property
Cp,gas	482.08	J/mol×K	353.78	Calculated Property
Cp,gas	560.81	J/mol×K	434.56	Calculated Property
Cp,gas	630.98	J/mol×K	515.33	Calculated Property
Cp,gas	693.05	J/mol×K	596.11	Calculated Property
Cp,gas	747.49	J/mol×K	676.89	Calculated Property
Cp,gas	794.78	J/mol×K	757.67	Calculated Property
Cp,gas	835.39	J/mol×K	838.44	Calculated Property
Cp,gas	869.77	J/mol×K	919.22	Calculated Property
Cp,gas	898.40	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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