Chemical Properties of 9-Oxo-11-octadecenoic acid, 13-hydroxy, PFBO, TMS, methyl ester, # 1

InChI

InChI=1S/C29H44F5NO4Si/c1-6-7-11-17-22(39-40(3,4)5)18-14-16-21(15-12-9-8-10-13-19-24(36)37-2)35-38-20-23-25(30)27(32)29(34)28(33)26(23)31/h14,18,22H,6-13,15-17,19-20H2,1-5H3/b18-14-,35-21?

InChI Key

KBXSLHZIIQGLRI-UJTXETAMSA-N

Formula

C29H44F5NO4Si

SMILES

CCCCCC(C=CCC(CCCCCCCC(=O)OC)=NOCc1c(F)c(F)c(F)c(F)c1F)O[Si](C)(C)C

Molecular Weight¹

593.74

• 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.
• 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	1.2221		Relay (1.0) Calculated Property
ΔfG°	-775.31	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1615.58	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	119.31	kJ/mol	Relay (1.0) Calculated Property
IE	8.53	eV	Relay (1.0) Calculated Property
log10WS	-8.07		Relay (1.0) Calculated Property
logPoct/wat	8.905		Crippen Calculated Property
Pc	99.03	kPa	Relay (1.0-beta) Calculated Property
Inp	[2856.00; 2856.00]
Inp	2856.00		NIST
Inp	2856.00		NIST
Tboil	701.39	K	Relay (1.0) Calculated Property
Tc	846.52	K	Relay (1.0) Calculated Property
Tfus	332.22	K	Relay (1.0) Calculated Property
Vc	1.638	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 9-Oxo-11-octadecenoic acid, 13-hydroxy, PFBO, TMS, methyl ester, # 1.

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
• NIST Webbook

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