Chemical Properties of methyl epijasmonate (CAS 39924-52-2)

InChI

InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11+/m1/s1

InChI Key

GEWDNTWNSAZUDX-ZJRFNNFUSA-N

Formula

C13H20O3

SMILES

CCC=CCC1C(=O)CCC1CC(=O)OC

Molecular Weight¹

224.30

CAS

39924-52-2

Other Names

• methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate

• 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.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	26.93	kJ/mol	Joback Calculated Property
logPoct/wat	2.501		Crippen Calculated Property
McVol	187.880	ml/mol	McGowan Calculated Property
Inp	[1614.00; 1614.00]
Inp	1614.00		NIST
Inp	1614.00		NIST
I	[2253.00; 2349.00]
I	2349.00		NIST
I	2253.00		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	[522.90; 615.53]	J/mol×K	[655.72; 866.01]
Cp,gas	522.90	J/mol×K	655.72	Joback Calculated Property
Cp,gas	540.85	J/mol×K	690.77	Joback Calculated Property
Cp,gas	557.79	J/mol×K	725.82	Joback Calculated Property
Cp,gas	573.72	J/mol×K	760.87	Joback Calculated Property
Cp,gas	588.65	J/mol×K	795.91	Joback Calculated Property
Cp,gas	602.59	J/mol×K	830.96	Joback Calculated Property
Cp,gas	615.53	J/mol×K	866.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to methyl epijasmonate.

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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