Chemical Properties of 10,12-Octadecadienoic acid, 9-oxo, PFBO, methyl ester, # 1

InChI

InChI=1S/C26H34F5NO3/c1-3-4-5-6-7-9-12-15-19(16-13-10-8-11-14-17-21(33)34-2)32-35-18-20-22(27)24(29)26(31)25(30)23(20)28/h7,9,12,15H,3-6,8,10-11,13-14,16-18H2,1-2H3/b9-7+,15-12+,32-19?

InChI Key

JKBVZIAOZGHJMV-STKYPROPSA-N

Formula

C26H34F5NO3

SMILES

CCCCCC=CC=CC(CCCCCCCC(=O)OC)=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

503.55

• 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	1.1390		Relay (... Calculated Property
ΔfG°	-683.96	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1247.25	kJ/mol	Relay (... Calculated Property
ΔvapH°	117.35	kJ/mol	Relay (... Calculated Property
IE	8.16	eV	Relay (... Calculated Property
log10WS	-8.54		Relay (... Calculated Property
logPoct/wat	7.851		Crippen Calculated Property
McVol	372.680	ml/mol	McGowan Calculated Property
Pc	750.61	kPa	Joback Calculated Property
Inp	[2798.00; 2806.00]
Inp	2798.00		NIST
Inp	2806.00		NIST
Inp	2798.00		NIST
Tboil	666.94	K	Relay (... Calculated Property
Tc	842.33	K	Relay (... Calculated Property
Tfus	381.40	K	Relay (... Calculated Property
Vc	1.334	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 10,12-Octadecadienoic acid, 9-oxo, PFBO, 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
• Joback Method
• McGowan Method
• NIST Webbook

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