Chemical Properties of «beta»-Betulenal

InChI

InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,10,13-14H,1,4-5,7-9H2,2-3H3/b12-6-

InChI Key

PDGJMGSNVOPQRK-SDQBBNPISA-N

Formula

C15H22O

SMILES

C=C1CCC=C(C=O)CCC2C1CC2(C)C

Molecular Weight¹

218.33

Other Names

• Isocaryophyllen-14-al («beta»-Betulenal)

• 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 : 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	0.3506		Relay (1.0) Calculated Property
ΔfG°	97.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-136.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.11	kJ/mol	Joback Calculated Property
ΔvapH°	74.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	Relay (1.0) Calculated Property
log10WS	-4.21		Relay (1.0) Calculated Property
logPoct/wat	3.904		Crippen Calculated Property
McVol	193.460	ml/mol	McGowan Calculated Property
Pc	2169.38	kPa	Joback Calculated Property
I	[2193.00; 2193.00]
I	2193.00		NIST
I	2193.00		NIST
I	2193.00		NIST
I	2193.00		NIST
I	2193.00		NIST
I	2193.00		NIST
I	2193.00		NIST
Tboil	582.54	K	Relay (1.0) Calculated Property
Tc	813.48	K	Relay (1.0) Calculated Property
Tfus	297.63	K	Relay (1.0) Calculated Property
Vc	0.624	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[529.57; 640.60]	J/mol×K	[624.96; 852.75]
Cp,gas	529.57	J/mol×K	624.96	Joback Calculated Property
Cp,gas	550.73	J/mol×K	662.92	Joback Calculated Property
Cp,gas	570.64	J/mol×K	700.89	Joback Calculated Property
Cp,gas	589.44	J/mol×K	738.85	Joback Calculated Property
Cp,gas	607.27	J/mol×K	776.82	Joback Calculated Property
Cp,gas	624.28	J/mol×K	814.78	Joback Calculated Property
Cp,gas	640.60	J/mol×K	852.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Betulenal.

Sources

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

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