Chemical Properties of «alpha»-Damascone (CAS 31089-90-4)

InChI

InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,8,12H,1,6-7,9H2,2-4H3

InChI Key

GCGZDUFEEQNVPR-UHFFFAOYSA-N

Formula

C13H20O

SMILES

C=CCC(=O)C1C(C)=CCCC1(C)C

Molecular Weight¹

192.30

CAS

31089-90-4

• 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.
• 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	0.3156		Relay (1.0) Calculated Property
ΔfG°	49.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-174.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.19	kJ/mol	Joback Calculated Property
ΔvapH°	56.41	kJ/mol	Relay (1.0) Calculated Property
IE	8.17	eV	Relay (1.0) Calculated Property
log10WS	-3.30		Relay (1.0) Calculated Property
logPoct/wat	3.514		Crippen Calculated Property
McVol	176.140	ml/mol	McGowan Calculated Property
Pc	2218.71	kPa	Joback Calculated Property
Inp	[1378.00; 1392.00]
Inp	1378.00		NIST
Inp	1384.00		NIST
Inp	1386.00		NIST
Inp	1392.00		NIST
Inp	1380.00		NIST
I	[1774.00; 1812.00]
I	1812.00		NIST
I	1774.00		NIST
Tboil	520.29	K	Relay (1.0) Calculated Property
Tc	718.58	K	Relay (1.0) Calculated Property
Tfus	276.59	K	Relay (1.0) Calculated Property
Vc	0.561	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[437.08; 534.22]	J/mol×K	[566.65; 779.77]
Cp,gas	437.08	J/mol×K	566.65	Joback Calculated Property
Cp,gas	455.58	J/mol×K	602.17	Joback Calculated Property
Cp,gas	473.01	J/mol×K	637.69	Joback Calculated Property
Cp,gas	489.48	J/mol×K	673.21	Joback Calculated Property
Cp,gas	505.09	J/mol×K	708.73	Joback Calculated Property
Cp,gas	519.97	J/mol×K	744.25	Joback Calculated Property
Cp,gas	534.22	J/mol×K	779.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Damascone.

Sources

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

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