Chemical Properties of 2,6-Difluorobenzoic acid, pent-2-en-4-ynyl ester

InChI

InChI=1S/C12H8F2O2/c1-2-3-4-8-16-12(15)11-9(13)6-5-7-10(11)14/h1,3-7H,8H2/b4-3+

InChI Key

PXUHUXMKEIVSBN-ONEGZZNKSA-N

Formula

C12H8F2O2

SMILES

C#CC=CCOC(=O)c1c(F)cccc1F

Molecular Weight¹

222.19

• 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°	-176.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-305.32	kJ/mol	Joback Calculated Property
ΔfusH°	32.22	kJ/mol	Joback Calculated Property
ΔvapH°	53.24	kJ/mol	Joback Calculated Property
log10WS	-3.70		Crippen Calculated Property
logPoct/wat	2.311		Crippen Calculated Property
McVol	154.260	ml/mol	McGowan Calculated Property
Pc	2732.56	kPa	Joback Calculated Property
Inp	[1522.20; 1522.20]
Inp	1522.20		NIST
Inp	1522.20		NIST
Tboil	579.71	K	Joback Calculated Property
Tc	790.32	K	Joback Calculated Property
Tfus	391.69	K	Joback Calculated Property
Vc	0.602	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[350.06; 408.61]	J/mol×K	[579.71; 790.32]
Cp,gas	350.06	J/mol×K	579.71	Joback Calculated Property
Cp,gas	361.48	J/mol×K	614.81	Joback Calculated Property
Cp,gas	372.19	J/mol×K	649.91	Joback Calculated Property
Cp,gas	382.23	J/mol×K	685.01	Joback Calculated Property
Cp,gas	391.63	J/mol×K	720.11	Joback Calculated Property
Cp,gas	400.41	J/mol×K	755.22	Joback Calculated Property
Cp,gas	408.61	J/mol×K	790.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Difluorobenzoic acid, pent-2-en-4-ynyl ester.

Sources

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

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