Chemical Properties of epi-Curzerenone (CAS 20085-85-2)

InChI

InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3

InChI Key

ZVMJXSJCBLRAPD-UHFFFAOYSA-N

Formula

C15H18O2

SMILES

C=CC1(C)Cc2occ(C)c2C(=O)C1C(=C)C

Molecular Weight¹

230.30

CAS

20085-85-2

• 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	0.4584		Relay (1.0) Calculated Property
ΔfG°	40.97	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-144.15	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	69.79	kJ/mol	Relay (1.0) Calculated Property
IE	8.49	eV	Relay (1.0) Calculated Property
log10WS	-3.79		Relay (1.0) Calculated Property
logPoct/wat	3.711		Crippen Calculated Property
McVol	190.730	ml/mol	McGowan Calculated Property
Pc	2108.25	kPa	Relay (1.0-beta) Calculated Property
Inp	[1584.00; 1623.20]
Inp	1584.00		NIST
Inp	1584.00		NIST
Inp	1601.90		NIST
Inp	1623.20		NIST
Inp	1623.20		NIST
I	[2219.00; 2219.00]
I	2219.00		NIST
I	2219.00		NIST
Tboil	583.23	K	Relay (1.0) Calculated Property
Tc	811.09	K	Relay (1.0) Calculated Property
Tfus	332.42	K	Relay (1.0) Calculated Property
Vc	0.660	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to epi-Curzerenone.

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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