Chemical Properties of (+)«beta»-Desmotroposantonin acetate (CAS 14794-69-5)

InChI

InChI=1S/C17H20O4/c1-8-7-14(20-11(4)18)10(3)15-12(8)5-6-13-9(2)17(19)21-16(13)15/h7,9,13,16H,5-6H2,1-4H3

InChI Key

ZWPKGSNVVQTUMS-UHFFFAOYSA-N

Formula

C17H20O4

SMILES

CC(=O)Oc1cc(C)c2c(c1C)C1OC(=O)C(C)C1CC2

Molecular Weight¹

288.34

CAS

14794-69-5

• 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	[312.01; 746.26]	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			-2.78800e+01
Coefficient B			1.47728e+00
Coefficient C			-9.06240e-04
Coefficient D			2.03100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	312.01	J/mol×K	273.00	Calculated Property
Cp,gas	390.32	J/mol×K	353.78	Calculated Property
Cp,gas	459.61	J/mol×K	434.56	Calculated Property
Cp,gas	520.54	J/mol×K	515.33	Calculated Property
Cp,gas	573.73	J/mol×K	596.11	Calculated Property
Cp,gas	619.84	J/mol×K	676.89	Calculated Property
Cp,gas	659.51	J/mol×K	757.67	Calculated Property
Cp,gas	693.37	J/mol×K	838.44	Calculated Property
Cp,gas	722.07	J/mol×K	919.22	Calculated Property
Cp,gas	746.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020654; 0.0010919]	Pa×s	[477.67; 679.17]	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			-8.33085e+00
Coefficient B			1.02624e+03
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.			477.67
Temperature range, max.			679.17
η	0.0020654	Pa×s	477.67	Calculated Property
η	0.0018760	Pa×s	500.06	Calculated Property
η	0.0017181	Pa×s	522.45	Calculated Property
η	0.0015848	Pa×s	544.84	Calculated Property
η	0.0014713	Pa×s	567.23	Calculated Property
η	0.0013736	Pa×s	589.62	Calculated Property
η	0.0012889	Pa×s	612.01	Calculated Property
η	0.0012148	Pa×s	634.40	Calculated Property
η	0.0011496	Pa×s	656.79	Calculated Property
η	0.0010919	Pa×s	679.17	Calculated Property

Similar Compounds

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

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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