Chemical Properties of 6-Methyl-6-(5-methylfuran-2-yl)heptan-2-one (CAS 50464-95-4)

InChI

InChI=1S/C13H20O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h7-8H,5-6,9H2,1-4H3

InChI Key

CQPPRTJQWXGAGK-UHFFFAOYSA-N

Formula

C13H20O2

SMILES

CC(=O)CCCC(C)(C)c1ccc(C)o1

Molecular Weight¹

208.30

CAS

50464-95-4

• 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	0.5751		Relay (1.0) Calculated Property
ΔfG°	-65.80	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-406.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	67.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-2.52		Relay (1.0) Calculated Property
logPoct/wat	3.625		Crippen Calculated Property
McVol	182.010	ml/mol	McGowan Calculated Property
Pc	2141.83	kPa	Relay (1.0-beta) Calculated Property
Inp	[1426.00; 1439.00]
Inp	1426.00		NIST
Inp	1439.00		NIST
Inp	1426.00		NIST
Tboil	538.96	K	Relay (1.0) Calculated Property
Tc	731.05	K	Relay (1.0) Calculated Property
Tfus	297.77	K	Relay (1.0) Calculated Property
Vc	0.668	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 6-Methyl-6-(5-methylfuran-2-yl)heptan-2-one.

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
• McGowan Method
• NIST Webbook

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