Chemical Properties of 2,3,4-Trifluorobenzoic acid, but-3-yn-2-yl ester

InChI

InChI=1S/C11H7F3O2/c1-3-6(2)16-11(15)7-4-5-8(12)10(14)9(7)13/h1,4-6H,2H3

InChI Key

FMXYCPDFVXHTHE-UHFFFAOYSA-N

Formula

C11H7F3O2

SMILES

C#CC(C)OC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

228.17

• 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°	-472.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-614.76	kJ/mol	Joback Calculated Property
ΔfusH°	28.60	kJ/mol	Joback Calculated Property
ΔvapH°	50.52	kJ/mol	Joback Calculated Property
log10WS	-3.87		Crippen Calculated Property
logPoct/wat	2.282		Crippen Calculated Property
McVol	146.240	ml/mol	McGowan Calculated Property
Pc	2709.85	kPa	Joback Calculated Property
Inp	[1285.50; 1285.50]
Inp	1285.50		NIST
Inp	1285.50		NIST
Tboil	556.48	K	Joback Calculated Property
Tc	756.87	K	Joback Calculated Property
Tfus	383.61	K	Joback Calculated Property
Vc	0.578	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[332.50; 387.99]	J/mol×K	[556.48; 756.87]
Cp,gas	332.50	J/mol×K	556.48	Joback Calculated Property
Cp,gas	343.12	J/mol×K	589.88	Joback Calculated Property
Cp,gas	353.17	J/mol×K	623.28	Joback Calculated Property
Cp,gas	362.68	J/mol×K	656.67	Joback Calculated Property
Cp,gas	371.64	J/mol×K	690.07	Joback Calculated Property
Cp,gas	380.08	J/mol×K	723.47	Joback Calculated Property
Cp,gas	387.99	J/mol×K	756.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,3,4-Trifluorobenzoic acid, but-3-yn-2-yl ester.

Sources

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

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