Chemical Properties of Isoacorone (CAS 6168-64-5)

InChI

InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11+,14+,15+/m0/s1

InChI Key

AGUISGUERLMHFF-RBDSIQFVSA-N

Formula

C15H24O2

SMILES

CC1CCC2(CC1=O)C(C)CC(=O)C2C(C)C

Molecular Weight¹

236.35

CAS

6168-64-5

Other Names

• [1R-(1«alpha»,4«beta»,5«beta»,8S*)]-1-isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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

Property	Value	Unit	Source
ΔfusH°	13.82	kJ/mol	Joback Calculated Property
logPoct/wat	3.243		Crippen Calculated Property
McVol	203.630	ml/mol	McGowan Calculated Property
Inp	[1771.00; 1820.00]
Inp	1820.00		NIST
Inp	1771.00		NIST
Inp	1813.00		NIST
Inp	1820.00		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, Enthalpy of vaporization 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	[628.74; 754.08]	J/mol×K	[699.26; 941.42]
Cp,gas	628.74	J/mol×K	699.26	Joback Calculated Property
Cp,gas	652.57	J/mol×K	739.62	Joback Calculated Property
Cp,gas	675.10	J/mol×K	779.98	Joback Calculated Property
Cp,gas	696.41	J/mol×K	820.34	Joback Calculated Property
Cp,gas	716.60	J/mol×K	860.70	Joback Calculated Property
Cp,gas	735.80	J/mol×K	901.06	Joback Calculated Property
Cp,gas	754.08	J/mol×K	941.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isoacorone.

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.