Chemical Properties of 6-Methyl-5-hepten-2-one, PFBO # 1

InChI

InChI=1S/C15H16F5NO/c1-8(2)5-4-6-9(3)21-22-7-10-11(16)13(18)15(20)14(19)12(10)17/h5H,4,6-7H2,1-3H3

InChI Key

UNYXAVQWMIOYNJ-UHFFFAOYSA-N

Formula

C15H16F5NO

SMILES

CC(C)=CCCC(C)=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

321.29

• 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	0.6922		Relay (... Calculated Property
ΔfG°	-578.58	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-755.99	kJ/mol	Relay (... Calculated Property
ΔvapH°	76.47	kJ/mol	Relay (... Calculated Property
IE	8.46	eV	Relay (... Calculated Property
log10WS	-6.07		Relay (... Calculated Property
logPoct/wat	5.021		Crippen Calculated Property
McVol	214.550	ml/mol	McGowan Calculated Property
Pc	1385.05	kPa	Joback Calculated Property
Inp	[1567.00; 1567.00]
Inp	1567.00		NIST
Inp	1567.00		NIST
I	[1865.00; 1865.00]
I	1865.00		NIST
I	1865.00		NIST
Tboil	536.47	K	Relay (... Calculated Property
Tc	717.83	K	Relay (... Calculated Property
Tfus	300.80	K	Relay (... Calculated Property
Vc	0.784	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 6-Methyl-5-hepten-2-one, 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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