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

Patchouli alcohol

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
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 13.22 kJ/mol Joback Calculated Property
log10WS -4.28 Relay (1.0) Calculated Property
logPoct/wat 3.610 Crippen Calculated Property
McVol 195.500 ml/mol McGowan Calculated Property
Inp [1625.00; 1695.00]   Show Hide
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]   Show Hide
I 2156.00 NIST
I 2186.00 NIST
I 2188.00 NIST
I 2156.00 NIST
I 2156.00 NIST
Tboil 539.85 K Relay (1.0) Calculated Property
Tfus 440.46 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [595.87; 710.99] J/mol×K [650.45; 863.93] Show Hide
Cp,gas 595.87 J/mol×K 650.45 Joback Calculated Property
Cp,gas 615.86 J/mol×K 686.03 Joback Calculated Property
Cp,gas 635.09 J/mol×K 721.61 Joback Calculated Property
Cp,gas 653.89 J/mol×K 757.19 Joback Calculated Property
Cp,gas 672.58 J/mol×K 792.77 Joback Calculated Property
Cp,gas 691.51 J/mol×K 828.35 Joback Calculated Property
Cp,gas 710.99 J/mol×K 863.93 Joback Calculated Property

Similar Compounds

5-neo-Cedranol. Cedrol-5-neo. 5-Isocedranol. Adamantan-1-ol, 2,2-dimethyl. Neoisolongifolane, hydroxy-. Isolongifolol. 3,3,7,11-TETRAMETHYLTRICYCLO[5.4.0.0(4,11)]UNDECAN-1-OL. 2-Bornanol, 2-methyl-. 2-Methylisoborneol. 1,3a-Ethano(1H)inden-4-ol, octahydro-2,2,4,7a-tetramethyl-. 1-Methyl-3-tert-butyl-3-cyclohexanol. Bicyclo[2.2.1]heptan-2-ol, 2,7,7-trimethyl, endo. (3S,3aS,6R,7S,8aS)-3,7,8,8-Tetramethyloctahydro-1H-3a,6-methanoazulen-7-ol. 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-,(4«alpha»,4a«alpha»,8a«beta»)-. (-)-Nopsan-4-ol.

Find more compounds similar to Patchouli alcohol.

Mixtures

Sources

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.