Chemical Properties of 2-Fluoro-5-trifluoromethylbenzoic acid, heptyl ester

InChI

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

InChI Key

YTBSWIJQERHZAT-UHFFFAOYSA-N

Formula

C15H18F4O2

SMILES

CCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

306.30

• 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	0.7541		Relay (1.0) Calculated Property
ΔfG°	-841.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-1263.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.56	kJ/mol	Joback Calculated Property
ΔvapH°	72.98	kJ/mol	Relay (1.0) Calculated Property
IE	9.47	eV	Relay (1.0) Calculated Property
log10WS	-5.84		Relay (1.0) Calculated Property
logPoct/wat	4.972		Crippen Calculated Property
McVol	212.970	ml/mol	McGowan Calculated Property
Pc	1636.45	kPa	Joback Calculated Property
Inp	[1620.00; 1620.00]
Inp	1620.00		NIST
Inp	1620.00		NIST
Tboil	549.24	K	Relay (1.0) Calculated Property
Tc	739.56	K	Relay (1.0) Calculated Property
Tfus	295.54	K	Relay (1.0) Calculated Property
Vc	0.799	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[580.55; 655.84]	J/mol×K	[649.38; 828.47]
Cp,gas	580.55	J/mol×K	649.38	Joback Calculated Property
Cp,gas	594.98	J/mol×K	679.23	Joback Calculated Property
Cp,gas	608.62	J/mol×K	709.08	Joback Calculated Property
Cp,gas	621.50	J/mol×K	738.93	Joback Calculated Property
Cp,gas	633.64	J/mol×K	768.78	Joback Calculated Property
Cp,gas	645.08	J/mol×K	798.62	Joback Calculated Property
Cp,gas	655.84	J/mol×K	828.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-5-trifluoromethylbenzoic acid, heptyl ester.

Sources

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

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