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)

• 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 : 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°	97.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-198.26	kJ/mol	Joback Calculated Property
ΔfusH°	17.11	kJ/mol	Joback Calculated Property
ΔvapH°	56.04	kJ/mol	Joback Calculated Property
log10WS	-4.15		Crippen 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	624.96	K	Joback Calculated Property
Tc	852.75	K	Joback Calculated Property
Tfus	365.71	K	Joback Calculated Property
Vc	0.734	m3/kmol	Joback 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.