Chemical Properties of 2H-Cyclohepta[b]furan-2-one, 6-[1-(acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-

InChI

InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3

InChI Key

DPSCQKGSAHTWSP-UHFFFAOYSA-N

Formula

C17H22O5

SMILES

C=C1C(=O)OC2CC(C)C(C(CC(C)=O)OC(C)=O)=CCC12

Molecular Weight¹

306.36

Other Names

• 2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-6-(1-hydroxy-3-oxobutyl)-7-methyl-3-methylene-, acetate, (3aR,7S,8aS)-
• Xanthinin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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°	39.41	kJ/mol	Joback Calculated Property
logPoct/wat	2.351		Crippen Calculated Property
McVol	236.520	ml/mol	McGowan Calculated Property
Inp	[2383.00; 2383.00]
Inp	2383.00		NIST
Inp	2383.00		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	[725.24; 802.14]	J/mol×K	[779.08; 987.11]
Cp,gas	725.24	J/mol×K	779.08	Joback Calculated Property
Cp,gas	740.97	J/mol×K	813.75	Joback Calculated Property
Cp,gas	755.50	J/mol×K	848.42	Joback Calculated Property
Cp,gas	768.85	J/mol×K	883.10	Joback Calculated Property
Cp,gas	781.05	J/mol×K	917.77	Joback Calculated Property
Cp,gas	792.14	J/mol×K	952.44	Joback Calculated Property
Cp,gas	802.14	J/mol×K	987.11	Joback Calculated Property
η	[0.0003902; 0.0021111]	Pa×s	[452.50; 779.08]
η	0.0021111	Pa×s	452.50	Joback Calculated Property
η	0.0013699	Pa×s	506.93	Joback Calculated Property
η	0.0009667	Pa×s	561.36	Joback Calculated Property
η	0.0007256	Pa×s	615.79	Joback Calculated Property
η	0.0005705	Pa×s	670.22	Joback Calculated Property
η	0.0004651	Pa×s	724.65	Joback Calculated Property
η	0.0003902	Pa×s	779.08	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2H-Cyclohepta[b]furan-2-one, 6-[1-(acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-.

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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