Chemical Properties of (3R,3aR,4aS,5R,9aS)-3,5,8-Trimethyl-3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one (CAS 66873-38-9)

InChI

InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,10,12-14H,4-7H2,1-3H3

InChI Key

LGGWYHIMEGQREQ-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

CC1=C2CCC(C)C2CC2C(C1)OC(=O)C2C

Molecular Weight¹

234.33

CAS

66873-38-9

• 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°	31.77	kJ/mol	Joback Calculated Property
logPoct/wat	3.320		Crippen Calculated Property
McVol	192.770	ml/mol	McGowan Calculated Property
Inp	[1899.00; 1918.30]
Inp	1918.30		NIST
Inp	1899.00		NIST
Inp	1918.30		NIST
Inp	1899.00		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	[263.07; 720.01]	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			-9.80500e+01
Coefficient B			1.57956e+00
Coefficient C			-1.00780e-03
Coefficient D			2.46300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.07	J/mol×K	273.00	Calculated Property
Cp,gas	345.53	J/mol×K	353.78	Calculated Property
Cp,gas	418.26	J/mol×K	434.56	Calculated Property
Cp,gas	482.02	J/mol×K	515.33	Calculated Property
Cp,gas	537.60	J/mol×K	596.11	Calculated Property
Cp,gas	585.77	J/mol×K	676.89	Calculated Property
Cp,gas	627.32	J/mol×K	757.67	Calculated Property
Cp,gas	663.02	J/mol×K	838.44	Calculated Property
Cp,gas	693.66	J/mol×K	919.22	Calculated Property
Cp,gas	720.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021017; 0.0015411]	Pa×s	[365.24; 589.24]	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			-6.98123e+00
Coefficient B			2.98120e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			365.24
Temperature range, max.			589.24
η	0.0021017	Pa×s	365.24	Calculated Property
η	0.0019951	Pa×s	390.13	Calculated Property
η	0.0019057	Pa×s	415.02	Calculated Property
η	0.0018298	Pa×s	439.91	Calculated Property
η	0.0017646	Pa×s	464.80	Calculated Property
η	0.0017080	Pa×s	489.68	Calculated Property
η	0.0016584	Pa×s	514.57	Calculated Property
η	0.0016147	Pa×s	539.46	Calculated Property
η	0.0015758	Pa×s	564.35	Calculated Property
η	0.0015411	Pa×s	589.24	Calculated Property

Similar Compounds

Find more compounds similar to (3R,3aR,4aS,5R,9aS)-3,5,8-Trimethyl-3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one.

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.
These property values are available through the Cheméo API. A free account gives you an access key.