Chemical Properties of «alpha»-Barbatenal

InChI

InChI=1S/C16H24/c1-5-12-7-10-14(2)11-13(12)15(3)8-6-9-16(14,15)4/h5,7,13H,1,6,8-11H2,2-4H3/t13-,14-,15+,16-/m0/s1

InChI Key

OGCDVJZYJHNLRC-JONQDZQNSA-N

Formula

C16H24

SMILES

C=CC1=CCC2(C)CC1C1(C)CCCC21C

Molecular Weight¹

216.36

• 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	0.3186		Relay (1.0) Calculated Property
ΔfG°	325.88	kJ/mol	Joback Calculated Property
ΔfH°gas	31.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.13	kJ/mol	Joback Calculated Property
ΔvapH°	66.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	-4.86		Relay (1.0) Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	195.120	ml/mol	McGowan Calculated Property
Pc	2165.35	kPa	Joback Calculated Property
Inp	[1707.00; 1707.00]
Inp	1707.00		NIST
Inp	1707.00		NIST
Tboil	539.52	K	Relay (1.0) Calculated Property
Tc	792.40	K	Relay (1.0) Calculated Property
Tfus	387.88	K	Relay (1.0) Calculated Property
Vc	0.679	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[532.38; 651.64]	J/mol×K	[591.11; 826.45]
Cp,gas	532.38	J/mol×K	591.11	Joback Calculated Property
Cp,gas	554.40	J/mol×K	630.33	Joback Calculated Property
Cp,gas	574.95	J/mol×K	669.56	Joback Calculated Property
Cp,gas	594.48	J/mol×K	708.78	Joback Calculated Property
Cp,gas	613.47	J/mol×K	748.01	Joback Calculated Property
Cp,gas	632.36	J/mol×K	787.23	Joback Calculated Property
Cp,gas	651.64	J/mol×K	826.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Barbatenal.

Sources

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

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