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

320.33

• 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	0.7949		Relay (1.0) Calculated Property
ΔfH°gas	-1262.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.73	kJ/mol	Joback Calculated Property
ΔvapH°	77.36	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.08		Relay (1.0) Calculated Property
logPoct/wat	5.362		Crippen Calculated Property
McVol	227.060	ml/mol	McGowan Calculated Property
Pc	1469.10	kPa	Joback Calculated Property
Inp	[1773.00; 1773.00]
Inp	1773.00		NIST
Inp	1773.00		NIST
Tboil	567.14	K	Relay (1.0) Calculated Property
Tc	745.49	K	Relay (1.0) Calculated Property
Tfus	267.61	K	Relay (1.0) Calculated Property
Vc	0.855	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[627.56; 706.19]	J/mol×K	[654.39; 830.33]
Cp,gas	627.56	J/mol×K	654.39	Joback Calculated Property
Cp,gas	642.68	J/mol×K	683.71	Joback Calculated Property
Cp,gas	656.96	J/mol×K	713.04	Joback Calculated Property
Cp,gas	670.42	J/mol×K	742.36	Joback Calculated Property
Cp,gas	683.10	J/mol×K	771.68	Joback Calculated Property
Cp,gas	695.01	J/mol×K	801.01	Joback Calculated Property
Cp,gas	706.19	J/mol×K	830.33	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.