Chemical Properties of 2-Octanone, PFBO # 1

InChI

InChI=1S/C15H18F5NO/c1-3-4-5-6-7-9(2)21-22-8-10-11(16)13(18)15(20)14(19)12(10)17/h3-8H2,1-2H3

InChI Key

ZKTADPFWQHMKQT-UHFFFAOYSA-N

Formula

C15H18F5NO

SMILES

CCCCCCC(C)=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

323.30

• 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.
• I : 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	0.7904		Relay (... Calculated Property
ΔfG°	-627.60	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-835.37	kJ/mol	Relay (... Calculated Property
ΔvapH°	75.50	kJ/mol	Relay (... Calculated Property
IE	8.79	eV	Relay (... Calculated Property
log10WS	-6.53		Relay (... Calculated Property
logPoct/wat	5.245		Crippen Calculated Property
McVol	218.850	ml/mol	McGowan Calculated Property
Pc	1328.10	kPa	Joback Calculated Property
Inp	[1572.00; 1572.00]
Inp	1572.00		NIST
Inp	1572.00		NIST
I	1818.00		NIST
Tboil	534.32	K	Relay (... Calculated Property
Tc	717.86	K	Relay (... Calculated Property
Tfus	306.14	K	Relay (... Calculated Property
Vc	0.824	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2-Octanone, PFBO # 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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