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

InChI

InChI=1S/C14H9F15O2/c1-3-5-6(4-2)31-7(30)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h6H,4H2,1-2H3

InChI Key

WIUXGCBDNKBVII-UHFFFAOYSA-N

Formula

C14H9F15O2

SMILES

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

Molecular Weight¹

494.20

• 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	0.5999		Relay (1.0) Calculated Property
ΔfG°	-2868.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-3399.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.70	kJ/mol	Joback Calculated Property
ΔvapH°	71.19	kJ/mol	Relay (1.0) Calculated Property
IE	10.35	eV	Relay (1.0) Calculated Property
log10WS	-7.55		Relay (1.0) Calculated Property
logPoct/wat	5.706		Crippen Calculated Property
McVol	233.510	ml/mol	McGowan Calculated Property
Pc	1197.30	kPa	Joback Calculated Property
Inp	[1079.00; 1079.00]
Inp	1079.00		NIST
Inp	1079.00		NIST
Tboil	472.02	K	Relay (1.0) Calculated Property
Tc	615.81	K	Relay (1.0) Calculated Property
Tfus	309.44	K	Relay (1.0) Calculated Property
Vc	0.903	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[671.03; 736.09]	J/mol×K	[571.01; 718.02]
Cp,gas	671.03	J/mol×K	571.01	Joback Calculated Property
Cp,gas	684.06	J/mol×K	595.51	Joback Calculated Property
Cp,gas	696.14	J/mol×K	620.01	Joback Calculated Property
Cp,gas	707.33	J/mol×K	644.52	Joback Calculated Property
Cp,gas	717.68	J/mol×K	669.02	Joback Calculated Property
Cp,gas	727.25	J/mol×K	693.52	Joback Calculated Property
Cp,gas	736.09	J/mol×K	718.02	Joback Calculated Property

Similar Compounds

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

Sources

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

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