Chemical Properties of 1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1«alpha»,3a«alpha»,7«alpha»,8a«beta»)- (CAS 560-32-7)

InChI

InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3

InChI Key

KVQOADNSNSUAJT-UHFFFAOYSA-N

Formula

C15H24

SMILES

CC1=CCC2CC3C(C)CCC13C2(C)C

Molecular Weight¹

204.35

CAS

560-32-7

Other Names

• 1H-3a,7-Methanoazulene, 2,3,6,7,8,8a«alpha»-hexahydro-1«beta»,4,9,9-tetramethyl-
• (1R,3aS,7S,8aR)-1,4,9,9-Tetramethyl-2,3,6,7,8,8a-hexahydro-1H-3a,7-methanoazulene
• «alpha»-Patchoulene
• 1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1R,3aS,7S,8aR)-rel-

• 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.
• 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°	227.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-110.74	kJ/mol	Joback Calculated Property
ΔfusH°	15.19	kJ/mol	Joback Calculated Property
ΔvapH°	47.10	kJ/mol	Joback Calculated Property
log10WS	-4.43		Crippen Calculated Property
logPoct/wat	4.415		Crippen Calculated Property
McVol	185.330	ml/mol	McGowan Calculated Property
Pc	2117.78	kPa	Joback Calculated Property
Inp	[1443.00; 1486.00]
Inp	1456.00		NIST
Inp	1456.00		NIST
Inp	1444.00		NIST
Inp	1464.00		NIST
Inp	1445.00		NIST
Inp	1462.00		NIST
Inp	1457.00		NIST
Inp	1457.00		NIST
Inp	1456.00		NIST
Inp	1464.00		NIST
Inp	1450.00		NIST
Inp	1456.00		NIST
Inp	1450.00		NIST
Inp	1445.00		NIST
Inp	1461.00		NIST
Inp	Outlier 1486.00		NIST
Inp	1462.00		NIST
Inp	1460.00		NIST
Inp	1452.00		NIST
Inp	1443.00		NIST
Inp	Outlier 1486.00		NIST
Inp	1457.00		NIST
Inp	1463.00		NIST
Inp	1464.00		NIST
I	[1640.00; 1658.00]
I	1640.00		NIST
I	1640.00		NIST
I	1658.00		NIST
Tboil	566.64	K	Joback Calculated Property
Tc	792.17	K	Joback Calculated Property
Tfus	358.19	K	Joback Calculated Property
Vc	0.711	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[503.55; 623.74]	J/mol×K	[566.64; 792.17]
Cp,gas	503.55	J/mol×K	566.64	Joback Calculated Property
Cp,gas	526.55	J/mol×K	604.23	Joback Calculated Property
Cp,gas	547.97	J/mol×K	641.82	Joback Calculated Property
Cp,gas	568.10	J/mol×K	679.41	Joback Calculated Property
Cp,gas	587.25	J/mol×K	716.99	Joback Calculated Property
Cp,gas	605.70	J/mol×K	754.58	Joback Calculated Property
Cp,gas	623.74	J/mol×K	792.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1«alpha»,3a«alpha»,7«alpha»,8a«beta»)-.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.