Chemical Properties of (+)«beta»-Desmotroposantonin methyl ether (CAS 1693-61-4)

InChI

InChI=1S/C16H20O3/c1-8-7-13(18-4)10(3)14-11(8)5-6-12-9(2)16(17)19-15(12)14/h7,9,12,15H,5-6H2,1-4H3

InChI Key

GNCNKCJJKNUKGL-UHFFFAOYSA-N

Formula

C16H20O3

SMILES

COc1cc(C)c2c(c1C)C1OC(=O)C(C)C1CC2

Molecular Weight¹

260.33

CAS

1693-61-4

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	[289.86; 705.06]	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			-2.68800e+01
Coefficient B			1.37388e+00
Coefficient C			-8.35440e-04
Coefficient D			1.93500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	289.86	J/mol×K	273.00	Calculated Property
Cp,gas	363.17	J/mol×K	353.78	Calculated Property
Cp,gas	428.26	J/mol×K	434.56	Calculated Property
Cp,gas	485.74	J/mol×K	515.33	Calculated Property
Cp,gas	536.22	J/mol×K	596.11	Calculated Property
Cp,gas	580.31	J/mol×K	676.89	Calculated Property
Cp,gas	618.63	J/mol×K	757.67	Calculated Property
Cp,gas	651.79	J/mol×K	838.44	Calculated Property
Cp,gas	680.39	J/mol×K	919.22	Calculated Property
Cp,gas	705.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017220; 0.0011024]	Pa×s	[446.30; 637.18]	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			-7.85304e+00
Coefficient B			6.64450e+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.			446.30
Temperature range, max.			637.18
η	0.0017220	Pa×s	446.30	Calculated Property
η	0.0016096	Pa×s	467.51	Calculated Property
η	0.0015133	Pa×s	488.72	Calculated Property
η	0.0014301	Pa×s	509.93	Calculated Property
η	0.0013576	Pa×s	531.13	Calculated Property
η	0.0012939	Pa×s	552.34	Calculated Property
η	0.0012376	Pa×s	573.55	Calculated Property
η	0.0011875	Pa×s	594.76	Calculated Property
η	0.0011427	Pa×s	615.97	Calculated Property
η	0.0011024	Pa×s	637.18	Calculated Property

Similar Compounds

Find more compounds similar to (+)«beta»-Desmotroposantonin methyl ether.

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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