Chemical Properties of Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, [3R-(3«alpha»,3a«beta»,9a«beta»,9b«alpha»)]- (CAS 5956-04-7)

InChI

InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3

InChI Key

BJPSSVHNEGMBDQ-UHFFFAOYSA-N

Formula

C15H18O3

SMILES

CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12

Molecular Weight¹

246.30

CAS

5956-04-7

Other Names

• Guaia-1(10),3-dien-12-oic acid, 6«alpha»-hydroxy-2-oxo-, «gamma»-lactone, (11R)-
• Achillin
• Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, (3R,3aS,9aS,9bS)-
• 3,6,9-Trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione-, (3R,3aS,9aS,9bS)-

• 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°	31.04	kJ/mol	Joback Calculated Property
logPoct/wat	2.420		Crippen Calculated Property
McVol	190.040	ml/mol	McGowan Calculated Property
Inp	[2206.40; 2206.40]
Inp	2206.40		NIST
Inp	2206.40		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	[263.25; 678.14]	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			-4.54800e+01
Coefficient B			1.32226e+00
Coefficient C			-7.39440e-04
Coefficient D			1.40800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.25	J/mol×K	273.00	Calculated Property
Cp,gas	335.99	J/mol×K	353.78	Calculated Property
Cp,gas	401.03	J/mol×K	434.56	Calculated Property
Cp,gas	458.82	J/mol×K	515.33	Calculated Property
Cp,gas	509.80	J/mol×K	596.11	Calculated Property
Cp,gas	554.41	J/mol×K	676.89	Calculated Property
Cp,gas	593.11	J/mol×K	757.67	Calculated Property
Cp,gas	626.33	J/mol×K	838.44	Calculated Property
Cp,gas	654.53	J/mol×K	919.22	Calculated Property
Cp,gas	678.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, [3R-(3«alpha»,3a«beta»,9a«beta»,9b«alpha»)]-.

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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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