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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[337.58; 805.59]	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			-1.64890e+01
Coefficient B			1.51026e+00
Coefficient C			-8.16340e-04
Coefficient D			1.28160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	337.58	J/mol×K	273.00	Calculated Property
Cp,gas	421.31	J/mol×K	353.78	Calculated Property
Cp,gas	496.16	J/mol×K	434.56	Calculated Property
Cp,gas	562.54	J/mol×K	515.33	Calculated Property
Cp,gas	620.86	J/mol×K	596.11	Calculated Property
Cp,gas	671.51	J/mol×K	676.89	Calculated Property
Cp,gas	714.90	J/mol×K	757.67	Calculated Property
Cp,gas	751.44	J/mol×K	838.44	Calculated Property
Cp,gas	781.54	J/mol×K	919.22	Calculated Property
Cp,gas	805.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021111; 0.0005258]	Pa×s	[452.50; 690.98]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.01882e+01
Coefficient B			1.82254e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			452.50
Temperature range, max.			690.98
η	0.0021111	Pa×s	452.50	Calculated Property
η	0.0016895	Pa×s	479.00	Calculated Property
η	0.0013840	Pa×s	505.50	Calculated Property
η	0.0011565	Pa×s	531.99	Calculated Property
η	0.0009830	Pa×s	558.49	Calculated Property
η	0.0008479	Pa×s	584.99	Calculated Property
η	0.0007408	Pa×s	611.49	Calculated Property
η	0.0006546	Pa×s	637.98	Calculated Property
η	0.0005841	Pa×s	664.48	Calculated Property
η	0.0005258	Pa×s	690.98	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

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