Chemical Properties of 2-Trifluoromethylbenzoic acid, hex-4-yn-3-yl ester

InChI

InChI=1S/C14H13F3O2/c1-3-7-10(4-2)19-13(18)11-8-5-6-9-12(11)14(15,16)17/h5-6,8-10H,4H2,1-2H3

InChI Key

VTPKBXHSYNVGMH-UHFFFAOYSA-N

Formula

C14H13F3O2

SMILES

CC#CC(CC)OC(=O)c1ccccc1C(F)(F)F

Molecular Weight¹

270.25

• 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°	-445.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-682.09	kJ/mol	Joback Calculated Property
ΔfusH°	29.88	kJ/mol	Joback Calculated Property
ΔvapH°	56.87	kJ/mol	Joback Calculated Property
log10WS	-4.82		Crippen Calculated Property
logPoct/wat	3.664		Crippen Calculated Property
McVol	188.510	ml/mol	McGowan Calculated Property
Pc	2167.36	kPa	Joback Calculated Property
Inp	[1516.00; 1516.00]
Inp	1516.00		NIST
Inp	1516.00		NIST
Tboil	630.81	K	Joback Calculated Property
Tc	841.27	K	Joback Calculated Property
Tfus	453.93	K	Joback Calculated Property
Vc	0.735	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[480.30; 553.01]	J/mol×K	[630.81; 841.27]
Cp,gas	480.30	J/mol×K	630.81	Joback Calculated Property
Cp,gas	494.66	J/mol×K	665.89	Joback Calculated Property
Cp,gas	508.06	J/mol×K	700.96	Joback Calculated Property
Cp,gas	520.56	J/mol×K	736.04	Joback Calculated Property
Cp,gas	532.19	J/mol×K	771.12	Joback Calculated Property
Cp,gas	542.99	J/mol×K	806.20	Joback Calculated Property
Cp,gas	553.01	J/mol×K	841.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Trifluoromethylbenzoic acid, hex-4-yn-3-yl ester.

Sources

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

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