Chemical Properties of (+)-Barbatenal

InChI

InChI=1S/C15H22O/c1-13-8-5-11(10-16)12(9-13)14(2)6-4-7-15(13,14)3/h5,10,12H,4,6-9H2,1-3H3/t12?,13-,14+,15-/m0/s1

InChI Key

GVADVPQNXLRSBB-DKUMPPAJSA-N

Formula

C15H22O

SMILES

CC12CC=C(C=O)C(C1)C1(C)CCCC21C

Molecular Weight¹

218.33

• 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_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
ΔfG°	130.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-160.74	kJ/mol	Joback Calculated Property
ΔfusH°	10.11	kJ/mol	Joback Calculated Property
ΔvapH°	52.98	kJ/mol	Joback Calculated Property
log10WS	-3.95		Crippen Calculated Property
logPoct/wat	3.738		Crippen Calculated Property
McVol	186.900	ml/mol	McGowan Calculated Property
Pc	2448.32	kPa	Joback Calculated Property
Inp	[1659.00; 1659.00]
Inp	1659.00		NIST
Inp	1659.00		NIST
Inp	1659.00		NIST
Tboil	620.21	K	Joback Calculated Property
Tc	856.90	K	Joback Calculated Property
Tfus	428.33	K	Joback Calculated Property
Vc	0.727	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[526.78; 638.48]	J/mol×K	[620.21; 856.90]
Cp,gas	526.78	J/mol×K	620.21	Joback Calculated Property
Cp,gas	546.55	J/mol×K	659.66	Joback Calculated Property
Cp,gas	565.25	J/mol×K	699.11	Joback Calculated Property
Cp,gas	583.33	J/mol×K	738.56	Joback Calculated Property
Cp,gas	601.25	J/mol×K	778.01	Joback Calculated Property
Cp,gas	619.48	J/mol×K	817.45	Joback Calculated Property
Cp,gas	638.48	J/mol×K	856.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to (+)-Barbatenal.

Sources

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

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