Chemical Properties of Nootkatin (CAS 4431-03-2)

InChI

InChI=1S/C15H20O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,16,17)

InChI Key

MNMNTZYOZZLKSV-UHFFFAOYSA-N

Formula

C15H20O2

SMILES

CC(C)=CCc1ccc(O)c(=O)cc1C(C)C

Molecular Weight¹

232.32

CAS

4431-03-2

• 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.
• 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	0.6702		Relay (1.0) Calculated Property
ΔfG°	-48.32	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-295.50	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.35	kJ/mol	Relay (1.0) Calculated Property
IE	8.29	eV	Relay (1.0) Calculated Property
log10WS	-3.82		Relay (1.0) Calculated Property
logPoct/wat	3.384		Crippen Calculated Property
McVol	201.590	ml/mol	McGowan Calculated Property
Pc	2425.78	kPa	Relay (1.0-beta) Calculated Property
Inp	[1961.00; 1961.00]
Inp	1961.00		NIST
Inp	1961.00		NIST
Tboil	588.09	K	Relay (1.0) Calculated Property
Tc	812.29	K	Relay (1.0) Calculated Property
Tfus	379.32	K	Relay (1.0) Calculated Property
Vc	0.685	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Nootkatin.

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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