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

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-330.83	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	56.38	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.817		Crippen Calculated Property
McVol	139.740	ml/mol	McGowan Calculated Property
Inp	[1167.00; 1180.00]
Inp	1178.00		NIST
Inp	1178.00		NIST
Inp	1167.00		NIST
Inp	1175.00		NIST
Inp	1180.00		NIST
Tboil	472.81	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.