Chemical Properties of 2-Fluoro-3-trifluoromethylbenzoic acid, octyl ester

InChI

InChI=1S/C16H20F4O2/c1-2-3-4-5-6-7-11-22-15(21)12-9-8-10-13(14(12)17)16(18,19)20/h8-10H,2-7,11H2,1H3

InChI Key

BBTMRZAYPYFDDQ-UHFFFAOYSA-N

Formula

C16H20F4O2

SMILES

CCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

320.32

• 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°	-833.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-1197.97	kJ/mol	Joback Calculated Property
ΔfusH°	38.15	kJ/mol	Joback Calculated Property
ΔvapH°	59.40	kJ/mol	Joback Calculated Property
log10WS	-6.08		Crippen Calculated Property
logPoct/wat	5.362		Crippen Calculated Property
McVol	227.060	ml/mol	McGowan Calculated Property
Pc	1516.39	kPa	Joback Calculated Property
Inp	[1773.00; 1773.00]
Inp	1773.00		NIST
Inp	1773.00		NIST
Tboil	672.26	K	Joback Calculated Property
Tc	850.60	K	Joback Calculated Property
Tfus	398.48	K	Joback Calculated Property
Vc	0.908	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[633.67; 711.25]	J/mol×K	[672.26; 850.60]
Cp,gas	633.67	J/mol×K	672.26	Joback Calculated Property
Cp,gas	648.54	J/mol×K	701.98	Joback Calculated Property
Cp,gas	662.59	J/mol×K	731.71	Joback Calculated Property
Cp,gas	675.86	J/mol×K	761.43	Joback Calculated Property
Cp,gas	688.38	J/mol×K	791.15	Joback Calculated Property
Cp,gas	700.16	J/mol×K	820.88	Joback Calculated Property
Cp,gas	711.25	J/mol×K	850.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-trifluoromethylbenzoic acid, octyl ester.

Sources

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

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