Chemical Properties of 9-Oxanonanoic acid, PFBO, methyl ester

InChI

InChI=1S/C17H20F5NO3/c1-25-12(24)8-6-4-2-3-5-7-9-23-26-10-11-13(18)15(20)17(22)16(21)14(11)19/h9H,2-8,10H2,1H3/b23-9+

InChI Key

KMAWDKLZQXDMIE-NUGSKGIGSA-N

Formula

C17H20F5NO3

SMILES

COC(=O)CCCCCCCC=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

381.34

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.9576		Relay (1.0) Calculated Property
ΔfG°	-808.61	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1200.24	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	95.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-6.50		Relay (1.0) Calculated Property
logPoct/wat	4.788		Crippen Calculated Property
McVol	254.470	ml/mol	McGowan Calculated Property
Pc	1193.17	kPa	Joback Calculated Property
Inp	[2062.00; 2062.00]
Inp	2062.00		NIST
Inp	2062.00		NIST
Tboil	587.68	K	Relay (1.0) Calculated Property
Tc	779.37	K	Relay (1.0) Calculated Property
Tfus	343.73	K	Relay (1.0) Calculated Property
Vc	0.949	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 9-Oxanonanoic acid, PFBO, methyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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