Chemical Properties of Patchouli alcohol (CAS 5986-55-0)

InChI

InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15+/m1/s1

InChI Key

GGHMUJBZYLPWFD-UIWQZIKGSA-N

Formula

C15H26O

SMILES

CC1CCC2(O)C(C)(C)C3CCC2(C)C1C3

Molecular Weight¹

222.37

CAS

5986-55-0

Other Names

• (-)-Patchouli alcohol
• (-)-Patchoulol
• (1R,4S,4aS,6R,8aS)-4,8a,9,9-Tetramethyldecahydro-1,6-methanonaphthalen-1-ol
• 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1«alpha»,4«beta»,4a«alpha»,6«beta»,8a«alpha»)-
• 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, [1R-(1«alpha»,4«beta»,4a«alpha»,6«beta»,8a«alpha»)]-
• Patchoulanol
• Patchoulic alcohol
• [1R-(1«alpha»,4«beta»,4a«alpha»,6«beta»,8a«alpha»)]-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol
• patchoulol

• 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°	57.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-314.38	kJ/mol	Joback Calculated Property
ΔfusH°	13.22	kJ/mol	Joback Calculated Property
ΔvapH°	61.37	kJ/mol	Joback Calculated Property
log10WS	-3.95		Crippen Calculated Property
logPoct/wat	3.610		Crippen Calculated Property
McVol	195.500	ml/mol	McGowan Calculated Property
Pc	2289.32	kPa	Joback Calculated Property
Inp	[1625.00; 1695.00]
Inp	1639.80		NIST
Inp	1654.00		NIST
Inp	1663.00		NIST
Inp	1660.00		NIST
Inp	1653.00		NIST
Inp	1666.00		NIST
Inp	1657.00		NIST
Inp	1639.00		NIST
Inp	1665.00		NIST
Inp	1657.00		NIST
Inp	1683.00		NIST
Inp	1657.00		NIST
Inp	1665.00		NIST
Inp	1659.00		NIST
Inp	1664.00		NIST
Inp	Outlier 1625.00		NIST
Inp	Outlier 1625.00		NIST
Inp	Outlier 1625.00		NIST
Inp	1651.00		NIST
Inp	1661.00		NIST
Inp	Outlier 1695.00		NIST
Inp	1659.00		NIST
Inp	1660.00		NIST
Inp	1667.00		NIST
Inp	1658.00		NIST
Inp	1639.80		NIST
Inp	1661.00		NIST
Inp	1658.00		NIST
I	[2156.00; 2188.00]
I	2156.00		NIST
I	2186.00		NIST
I	2188.00		NIST
I	2156.00		NIST
I	2156.00		NIST
Tboil	650.25	K	Joback Calculated Property
Tc	863.66	K	Joback Calculated Property
Tfus	425.39	K	Joback Calculated Property
Vc	0.741	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[595.75; 710.84]	J/mol×K	[650.25; 863.66]
Cp,gas	595.75	J/mol×K	650.25	Joback Calculated Property
Cp,gas	615.74	J/mol×K	685.82	Joback Calculated Property
Cp,gas	634.97	J/mol×K	721.39	Joback Calculated Property
Cp,gas	653.76	J/mol×K	756.96	Joback Calculated Property
Cp,gas	672.45	J/mol×K	792.52	Joback Calculated Property
Cp,gas	691.37	J/mol×K	828.09	Joback Calculated Property
Cp,gas	710.84	J/mol×K	863.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to Patchouli alcohol.

Mixtures

• Patchouli alcohol + Carbon dioxide

Sources

• Crippen Method
• Crippen Method
• Solubility of the Sesquiterpene Alcohol Patchoulol in Supercritical Carbon Dioxide
• 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.