Chemical Properties of (1S,2S,3R,5S)-(+)-Pinanediol (CAS 18680-27-8)

InChI

InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3

InChI Key

MOILFCKRQFQVFS-UHFFFAOYSA-N

Formula

C10H18O2

SMILES

CC1(C)C2CC(O)C(C)(O)C1C2

Molecular Weight¹

170.25

CAS

18680-27-8

Other Names

• 2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol-, [1S-(1«alpha»,2«alpha»,3«alpha»,5«alpha»)]-
• (+)-Pinanediol
• cis-2,3-Pinanediol
• Bicyclo[3.1.1]heptane-2,3-diol, 2,6,6-trimethyl-, (1S,2S,3R,5S)-
• (1S,2S,3R,5S)-(+)-2,3-Pinanediol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	14.62	kJ/mol	Joback Calculated Property
ΔvapH°	91.66	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	1.164		Crippen Calculated Property
McVol	141.780	ml/mol	McGowan Calculated Property
Inp	[1313.00; 1319.00]
Inp	1313.00		NIST
Inp	1319.00		NIST
Inp	1313.00		NIST
Inp	1319.00		NIST
I	[2197.00; 2197.00]
I	2197.00		NIST
I	2197.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[414.79; 487.68]	J/mol×K	[616.98; 806.22]
Cp,gas	414.79	J/mol×K	616.98	Joback Calculated Property
Cp,gas	427.94	J/mol×K	648.52	Joback Calculated Property
Cp,gas	440.48	J/mol×K	680.06	Joback Calculated Property
Cp,gas	452.58	J/mol×K	711.60	Joback Calculated Property
Cp,gas	464.38	J/mol×K	743.14	Joback Calculated Property
Cp,gas	476.03	J/mol×K	774.68	Joback Calculated Property
Cp,gas	487.68	J/mol×K	806.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1S,2S,3R,5S)-(+)-Pinanediol.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
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