Chemical Properties of «alpha»-Thujenal (CAS 57129-54-1)

InChI

InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3,6-7,9H,4-5H2,1-2H3

InChI Key

YZNIFKFTGCAOST-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CC(C)C12CC=C(C=O)C1C2

Molecular Weight¹

150.22

CAS

57129-54-1

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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	[299.04; 374.07]	J/mol×K	[494.28; 705.65]
Cp,gas	299.04	J/mol×K	494.28	Joback Calculated Property
Cp,gas	314.06	J/mol×K	529.51	Joback Calculated Property
Cp,gas	327.87	J/mol×K	564.74	Joback Calculated Property
Cp,gas	340.62	J/mol×K	599.97	Joback Calculated Property
Cp,gas	352.47	J/mol×K	635.20	Joback Calculated Property
Cp,gas	363.57	J/mol×K	670.42	Joback Calculated Property
Cp,gas	374.07	J/mol×K	705.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Thujenal.

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

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