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

InChI

InChI=1S/C15H18F4O2/c1-2-3-4-5-6-10-21-14(20)11-8-7-9-12(13(11)16)15(17,18)19/h7-9H,2-6,10H2,1H3

InChI Key

MSRTYPGDBMKJJF-UHFFFAOYSA-N

Formula

C15H18F4O2

SMILES

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

Molecular Weight¹

306.30

• 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	0.7528		Relay (1.0) Calculated Property
ΔfH°gas	-1242.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.14	kJ/mol	Joback Calculated Property
ΔvapH°	73.59	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.70		Relay (1.0) Calculated Property
logPoct/wat	4.972		Crippen Calculated Property
McVol	212.970	ml/mol	McGowan Calculated Property
Pc	1583.49	kPa	Joback Calculated Property
Inp	[1671.00; 1671.00]
Inp	1671.00		NIST
Inp	1671.00		NIST
Tboil	554.54	K	Relay (1.0) Calculated Property
Tc	733.23	K	Relay (1.0) Calculated Property
Tfus	261.86	K	Relay (1.0) Calculated Property
Vc	0.800	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	[574.76; 651.21]	J/mol×K	[631.51; 808.23]
Cp,gas	574.76	J/mol×K	631.51	Joback Calculated Property
Cp,gas	589.47	J/mol×K	660.96	Joback Calculated Property
Cp,gas	603.35	J/mol×K	690.42	Joback Calculated Property
Cp,gas	616.44	J/mol×K	719.87	Joback Calculated Property
Cp,gas	628.77	J/mol×K	749.32	Joback Calculated Property
Cp,gas	640.35	J/mol×K	778.78	Joback Calculated Property
Cp,gas	651.21	J/mol×K	808.23	Joback Calculated Property

Similar Compounds

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

Sources

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

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