Chemical Properties of Methyl phaseate (CAS 41670-48-8)

InChI

InChI=1S/C16H22O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,19H,8-10H2,1-4H3/b6-5+,11-7+

InChI Key

BGXJFSPEUCRBIH-LCAICKDSSA-N

Formula

C16H22O5

SMILES

COC(=O)C=C(C)C=CC1(O)C2(C)COC1(C)CC(=O)C2

Molecular Weight¹

294.34

CAS

41670-48-8

Other Names

• 2,4-Pentadienoic acid, 5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl)-3-methyl-, methyl ester, [1R-[1«alpha»,5«alpha»,8S*(2Z,4E)]]-
• 2,4-Pentadienoic acid, 5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl)-3-methyl-, methyl ester, [1R-[1«alpha»,5«alpha»,8S*(Z,E)]]-
• Methyl (2Z,4E)-5-(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl)-3-methyl-2,4-pentadienoate
• Phaseic acid methyl ester
• Me-2-trans-phaseic acid

• 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

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[303.43; 820.46]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.10020e+02
Coefficient B			2.50348e+00
Coefficient C			-2.58440e-03
Coefficient D			1.11140e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	303.43	J/mol×K	273.00	Calculated Property
Cp,gas	401.41	J/mol×K	353.78	Calculated Property
Cp,gas	481.05	J/mol×K	434.56	Calculated Property
Cp,gas	545.87	J/mol×K	515.33	Calculated Property
Cp,gas	599.39	J/mol×K	596.11	Calculated Property
Cp,gas	645.13	J/mol×K	676.89	Calculated Property
Cp,gas	686.58	J/mol×K	757.67	Calculated Property
Cp,gas	727.28	J/mol×K	838.44	Calculated Property
Cp,gas	770.74	J/mol×K	919.22	Calculated Property
Cp,gas	820.46	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl phaseate.

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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