Chemical Properties of atractylone (CAS 6989-21-5)

InChI

InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13?,15-/m0/s1

InChI Key

TYPSVDGIQAOBAD-WUJWULDRSA-N

Formula

C15H20O

SMILES

C=C1CCCC2(C)Cc3occ(C)c3CC12

Molecular Weight¹

216.32

CAS

6989-21-5

Other Names

• Atractylon

• 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	0.3949		Relay (1.0) Calculated Property
ΔfG°	149.84	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-67.81	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	72.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.17	eV	Relay (1.0) Calculated Property
log10WS	-4.32		Relay (1.0) Calculated Property
logPoct/wat	4.049		Crippen Calculated Property
McVol	182.600	ml/mol	McGowan Calculated Property
Pc	2323.08	kPa	Relay (1.0-beta) Calculated Property
Inp	[1621.00; 1673.00]
Inp	1652.00		NIST
Inp	1669.30		NIST
Inp	1621.00		NIST
Inp	1655.00		NIST
Inp	1673.00		NIST
Tboil	576.51	K	Relay (1.0) Calculated Property
Tc	802.76	K	Relay (1.0) Calculated Property
Tfus	295.18	K	Relay (1.0) Calculated Property
Vc	0.649	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to atractylone.

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.