Chemical Properties of Curzerenone (CAS 20493-56-5)

InChI

InChI=1S/C15H20O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h8,13H,2,6-7H2,1,3-5H3/t13-,15-/m1/s1

InChI Key

KTDQZLJOUMVWTK-UKRRQHHQSA-N

Formula

C15H18O2

SMILES

C=C(C)C1C(=O)c2c(C)coc2CC1(C)CC

Molecular Weight¹

230.30

CAS

20493-56-5

• 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	0.5017		Relay (1.0) Calculated Property
ΔfG°	-21.45	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-272.67	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	70.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-3.90		Relay (1.0) Calculated Property
logPoct/wat	3.935		Crippen Calculated Property
McVol	195.030	ml/mol	McGowan Calculated Property
Pc	2046.41	kPa	Relay (1.0-beta) Calculated Property
Inp	[1568.00; 1610.00]
Inp	1574.00		NIST
Inp	1576.00		NIST
Inp	1595.50		NIST
Inp	1609.60		NIST
Inp	1590.00		NIST
Inp	1610.00		NIST
Inp	1568.00		NIST
Inp	1599.00		NIST
I	[2240.00; 2278.00]
I	2278.00		NIST
I	2240.00		NIST
I	2240.00		NIST
Tboil	585.26	K	Relay (1.0) Calculated Property
Tc	810.96	K	Relay (1.0) Calculated Property
Tfus	333.37	K	Relay (1.0) Calculated Property
Vc	0.680	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 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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