Chemical Properties of Acorenone B (CAS 21653-33-8)

InChI

InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12?,13?,15-/m1/s1

InChI Key

HBTHUBMUAHAWBC-SSDMNJCBSA-N

Formula

C15H24O

SMILES

CC1=CCC2(CC1=O)C(C)CCC2C(C)C

Molecular Weight¹

220.35

CAS

21653-33-8

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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
ΔfG°	30.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-333.74	kJ/mol	Joback Calculated Property
ΔfusH°	14.07	kJ/mol	Joback Calculated Property
ΔvapH°	52.85	kJ/mol	Joback Calculated Property
log10WS	-4.06		Crippen Calculated Property
logPoct/wat	3.984		Crippen Calculated Property
McVol	197.760	ml/mol	McGowan Calculated Property
Pc	2025.41	kPa	Joback Calculated Property
Inp	[1676.00; 1701.00]
Inp	1696.00		NIST
Inp	1676.00		NIST
Inp	1700.00		NIST
Inp	1701.00		NIST
Inp	1698.00		NIST
Tboil	640.25	K	Joback Calculated Property
Tc	873.95	K	Joback Calculated Property
Tfus	366.77	K	Joback Calculated Property
Vc	0.742	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[563.37; 684.70]	J/mol×K	[640.25; 873.95]
Cp,gas	563.37	J/mol×K	640.25	Joback Calculated Property
Cp,gas	586.37	J/mol×K	679.20	Joback Calculated Property
Cp,gas	608.08	J/mol×K	718.15	Joback Calculated Property
Cp,gas	628.63	J/mol×K	757.10	Joback Calculated Property
Cp,gas	648.16	J/mol×K	796.05	Joback Calculated Property
Cp,gas	666.81	J/mol×K	835.00	Joback Calculated Property
Cp,gas	684.70	J/mol×K	873.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to Acorenone B.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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