Chemical Properties of (+)-(1R,6R,10S)-Amorpha-4,7(11)-dien-2-one

InChI

InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,11,13,15H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1

InChI Key

ABZDLUFXOKZOMD-WHOFXGATSA-N

Formula

C15H22O

SMILES

CC1=CC2C(=C(C)C)CCC(C)C2C(=O)C1

Molecular Weight¹

218.33

• ω : Acentric Factor.
• 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).
• 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	0.3548		Relay (1.0) Calculated Property
ΔfG°	75.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-137.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.90	kJ/mol	Joback Calculated Property
ΔvapH°	71.00	kJ/mol	Relay (1.0) Calculated Property
IE	8.01	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	3.904		Crippen Calculated Property
McVol	193.460	ml/mol	McGowan Calculated Property
Pc	1991.21	kPa	Joback Calculated Property
Inp	[1645.00; 1645.00]
Inp	1645.00		NIST
Inp	1645.00		NIST
Tboil	555.49	K	Relay (1.0) Calculated Property
Tc	782.46	K	Relay (1.0) Calculated Property
Tfus	401.83	K	Relay (1.0) Calculated Property
Vc	0.640	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[544.31; 655.99]	J/mol×K	[646.97; 877.91]
Cp,gas	544.31	J/mol×K	646.97	Joback Calculated Property
Cp,gas	566.22	J/mol×K	685.46	Joback Calculated Property
Cp,gas	586.78	J/mol×K	723.95	Joback Calculated Property
Cp,gas	606.00	J/mol×K	762.44	Joback Calculated Property
Cp,gas	623.93	J/mol×K	800.93	Joback Calculated Property
Cp,gas	640.58	J/mol×K	839.42	Joback Calculated Property
Cp,gas	655.99	J/mol×K	877.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to (+)-(1R,6R,10S)-Amorpha-4,7(11)-dien-2-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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