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

InChI

InChI=1S/C12H7F3O2/c1-2-3-4-7-17-12(16)8-5-6-9(13)11(15)10(8)14/h1,3-6H,7H2/b4-3+

InChI Key

NNNUEGOUIVSAFU-ONEGZZNKSA-N

Formula

C12H7F3O2

SMILES

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

Molecular Weight¹

240.18

• 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	0.5043		Relay (... Calculated Property
ΔfG°	-381.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-518.52	kJ/mol	Relay (... Calculated Property
ΔfusH°	34.91	kJ/mol	Joback Calculated Property
ΔvapH°	74.83	kJ/mol	Relay (... Calculated Property
IE	9.38	eV	Relay (... Calculated Property
log10WS	-4.42		Relay (... Calculated Property
logPoct/wat	2.450		Crippen Calculated Property
McVol	156.030	ml/mol	McGowan Calculated Property
Pc	2568.89	kPa	Joback Calculated Property
Inp	[1505.30; 1505.30]
Inp	1505.30		NIST
Inp	1505.30		NIST
Tboil	511.15	K	Relay (... Calculated Property
Tc	729.13	K	Relay (... Calculated Property
Tfus	319.50	K	Relay (... Calculated Property
Vc	0.538	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[357.44; 412.40]	J/mol×K	[583.96; 785.79]
Cp,gas	357.44	J/mol×K	583.96	Joback Calculated Property
Cp,gas	368.05	J/mol×K	617.60	Joback Calculated Property
Cp,gas	378.06	J/mol×K	651.24	Joback Calculated Property
Cp,gas	387.47	J/mol×K	684.88	Joback Calculated Property
Cp,gas	396.31	J/mol×K	718.51	Joback Calculated Property
Cp,gas	404.61	J/mol×K	752.15	Joback Calculated Property
Cp,gas	412.40	J/mol×K	785.79	Joback Calculated Property

Similar Compounds

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

Sources

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

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