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

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	96.25	kJ/mol	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	1160.08	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	782.01	K	Relay (1.0) Calculated Property
Tfus	340.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

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

Sources

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

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