Chemical Properties of Elsholtzia ketone (CAS 488-05-1)

InChI

InChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3

InChI Key

MYPGRLGQLDFZMK-UHFFFAOYSA-N

Formula

C10H14O2

SMILES

Cc1ccoc1C(=O)CC(C)C

Molecular Weight¹

166.22

CAS

488-05-1

Other Names

• Dihydronaginata ketone
• Elsholtzione
• Elscholtzia ketone

• 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	0.5076		Relay (1.0) Calculated Property
ΔfG°	-124.54	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-330.83	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	54.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.63	eV	Relay (1.0) Calculated Property
log10WS	-2.78		Relay (1.0) Calculated Property
logPoct/wat	2.817		Crippen Calculated Property
McVol	139.740	ml/mol	McGowan Calculated Property
Pc	2537.64	kPa	Relay (1.0-beta) Calculated Property
Inp	[1167.00; 1180.00]
Inp	1178.00		NIST
Inp	1167.00		NIST
Inp	1175.00		NIST
Inp	1180.00		NIST
Inp	1178.00		NIST
Tboil	472.81	K	Relay (1.0) Calculated Property
Tc	688.68	K	Relay (1.0) Calculated Property
Tfus	289.19	K	Relay (1.0) Calculated Property
Vc	0.529	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Elsholtzia ketone.

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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