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

InChI

InChI=1S/C12H9F3O2/c1-3-8(2)17-11(16)9-5-4-6-10(7-9)12(13,14)15/h1,4-8H,2H3

InChI Key

BQMCGHSTKXWCNK-UHFFFAOYSA-N

Formula

C12H9F3O2

SMILES

C#CC(C)OC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

242.19

• 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°	-441.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-621.21	kJ/mol	Joback Calculated Property
ΔfusH°	24.55	kJ/mol	Joback Calculated Property
ΔvapH°	50.12	kJ/mol	Joback Calculated Property
log10WS	-3.98		Crippen Calculated Property
logPoct/wat	2.884		Crippen Calculated Property
McVol	160.330	ml/mol	McGowan Calculated Property
Pc	2581.96	kPa	Joback Calculated Property
Inp	[1251.00; 1251.00]
Inp	1251.00		NIST
Inp	1251.00		NIST
Tboil	566.17	K	Joback Calculated Property
Tc	773.39	K	Joback Calculated Property
Tfus	372.26	K	Joback Calculated Property
Vc	0.623	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[382.80; 446.84]	J/mol×K	[566.17; 773.39]
Cp,gas	382.80	J/mol×K	566.17	Joback Calculated Property
Cp,gas	395.53	J/mol×K	600.71	Joback Calculated Property
Cp,gas	407.38	J/mol×K	635.24	Joback Calculated Property
Cp,gas	418.39	J/mol×K	669.78	Joback Calculated Property
Cp,gas	428.61	J/mol×K	704.31	Joback Calculated Property
Cp,gas	438.08	J/mol×K	738.85	Joback Calculated Property
Cp,gas	446.84	J/mol×K	773.39	Joback Calculated Property

Similar Compounds

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

Sources

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

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