Chemical Properties of 3-Trifluoromethylbenzoic acid, pent-2-en-4-ynyl ester

InChI

InChI=1S/C13H9F3O2/c1-2-3-4-8-18-12(17)10-6-5-7-11(9-10)13(14,15)16/h1,3-7,9H,8H2

InChI Key

FJVUIZZYAQJBAJ-UHFFFAOYSA-N

Formula

C13H9F3O2

SMILES

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

Molecular Weight¹

254.20

• 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°	-350.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-519.35	kJ/mol	Joback Calculated Property
ΔfusH°	30.87	kJ/mol	Joback Calculated Property
ΔvapH°	52.70	kJ/mol	Joback Calculated Property
log10WS	-4.14		Crippen Calculated Property
logPoct/wat	3.052		Crippen Calculated Property
McVol	170.120	ml/mol	McGowan Calculated Property
Pc	2450.74	kPa	Joback Calculated Property
Inp	[1451.00; 1451.00]
Inp	1451.00		NIST
Inp	1451.00		NIST
Tboil	593.65	K	Joback Calculated Property
Tc	802.09	K	Joback Calculated Property
Tfus	393.45	K	Joback Calculated Property
Vc	0.664	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[409.28; 471.71]	J/mol×K	[593.65; 802.09]
Cp,gas	409.28	J/mol×K	593.65	Joback Calculated Property
Cp,gas	421.76	J/mol×K	628.39	Joback Calculated Property
Cp,gas	433.33	J/mol×K	663.13	Joback Calculated Property
Cp,gas	444.05	J/mol×K	697.87	Joback Calculated Property
Cp,gas	453.98	J/mol×K	732.61	Joback Calculated Property
Cp,gas	463.18	J/mol×K	767.35	Joback Calculated Property
Cp,gas	471.71	J/mol×K	802.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, pent-2-en-4-ynyl ester.

Sources

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

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