Chemical Properties of 3-Methoxy-17alpha-oxa-d-homoestra-1,3,5(10)-trien-17-one (CAS 64945-54-6)

InChI

InChI=1S/C19H24O3/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(20)22-19/h4,6,11,15-17H,3,5,7-10H2,1-2H3

InChI Key

INHMMEWBTMZXLR-UHFFFAOYSA-N

Formula

C19H24O3

SMILES

COc1ccc2c(c1)CCC1C2CCC2(C)OC(=O)CCC12

Molecular Weight¹

300.39

CAS

64945-54-6

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[311.25; 856.54]	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			-1.68680e+02
Coefficient B			2.20144e+00
Coefficient C			-1.79272e-03
Coefficient D			6.16500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	311.25	J/mol×K	273.00	Calculated Property
Cp,gas	413.06	J/mol×K	353.78	Calculated Property
Cp,gas	500.02	J/mol×K	434.56	Calculated Property
Cp,gas	574.08	J/mol×K	515.33	Calculated Property
Cp,gas	637.17	J/mol×K	596.11	Calculated Property
Cp,gas	691.26	J/mol×K	676.89	Calculated Property
Cp,gas	738.29	J/mol×K	757.67	Calculated Property
Cp,gas	780.22	J/mol×K	838.44	Calculated Property
Cp,gas	818.98	J/mol×K	919.22	Calculated Property
Cp,gas	856.54	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy-17alpha-oxa-d-homoestra-1,3,5(10)-trien-17-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

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