Chemical Properties of Pentanoic acid, 3-(3-hydroxy-5,5-dimethyl-1-oxo-2-cyclohexenyl)-4-oxo- (CAS 93647-07-5)

InChI

InChI=1S/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18)

InChI Key

JSHYQFFZRQCDTK-UHFFFAOYSA-N

Formula

C13H18O5

SMILES

CC(=O)C(CC(=O)O)C1=C(O)CC(C)(C)CC1=O

Molecular Weight¹

254.28

CAS

93647-07-5

• 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°	22.77	kJ/mol	Joback Calculated Property
logPoct/wat	1.867		Crippen Calculated Property
McVol	195.320	ml/mol	McGowan Calculated Property
Inp	[2040.00; 2040.00]
Inp	2040.00		NIST
Inp	2040.00		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	[619.65; 693.09]	J/mol×K	[885.23; 1097.07]
Cp,gas	619.65	J/mol×K	885.23	Joback Calculated Property
Cp,gas	632.39	J/mol×K	920.54	Joback Calculated Property
Cp,gas	644.83	J/mol×K	955.84	Joback Calculated Property
Cp,gas	657.05	J/mol×K	991.15	Joback Calculated Property
Cp,gas	669.11	J/mol×K	1026.45	Joback Calculated Property
Cp,gas	681.10	J/mol×K	1061.76	Joback Calculated Property
Cp,gas	693.09	J/mol×K	1097.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 3-(3-hydroxy-5,5-dimethyl-1-oxo-2-cyclohexenyl)-4-oxo-.

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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