Chemical Properties of Glutaric acid, hex-4-yn-3-yl pentafluorobenzyl ester

InChI

InChI=1S/C18H17F5O4/c1-3-6-10(4-2)27-13(25)8-5-7-12(24)26-9-11-14(19)16(21)18(23)17(22)15(11)20/h10H,4-5,7-9H2,1-2H3

InChI Key

HFXPEDGNKPYJCL-UHFFFAOYSA-N

Formula

C18H17F5O4

SMILES

CC#CC(CC)OC(=O)CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

392.32

• 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	0.8087		Relay (1.0) Calculated Property
ΔfG°	-1076.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-1315.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.05	kJ/mol	Joback Calculated Property
ΔvapH°	92.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-6.11		Relay (1.0) Calculated Property
logPoct/wat	3.941		Crippen Calculated Property
McVol	255.850	ml/mol	McGowan Calculated Property
Pc	1418.64	kPa	Joback Calculated Property
Inp	[2047.00; 2047.00]
Inp	2047.00		NIST
Inp	2047.00		NIST
Tboil	589.76	K	Relay (1.0) Calculated Property
Tc	779.21	K	Relay (1.0) Calculated Property
Tfus	340.91	K	Relay (1.0) Calculated Property
Vc	0.923	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[745.41; 807.44]	J/mol×K	[820.31; 1014.01]
Cp,gas	745.41	J/mol×K	820.31	Joback Calculated Property
Cp,gas	757.99	J/mol×K	852.59	Joback Calculated Property
Cp,gas	769.69	J/mol×K	884.88	Joback Calculated Property
Cp,gas	780.48	J/mol×K	917.16	Joback Calculated Property
Cp,gas	790.37	J/mol×K	949.45	Joback Calculated Property
Cp,gas	799.36	J/mol×K	981.73	Joback Calculated Property
Cp,gas	807.44	J/mol×K	1014.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, hex-4-yn-3-yl pentafluorobenzyl ester.

Sources

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

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