Chemical Properties of Estra-1,3,5(10)-trien-17-one, 3-methoxy- (CAS 1624-62-0)

InChI

InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3

InChI Key

BCWWDWHFBMPLFQ-UHFFFAOYSA-N

Formula

C19H24O2

SMILES

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

Molecular Weight¹

284.39

CAS

1624-62-0

Other Names

• Estrone methyl ether
• Estrone 3-methyl ether
• Oestrone methyl ether
• 3-Methoxyestra-1,3,5(10)-trien-17-one
• 3-Methoxyestrone
• 3-Methoxyoestra-1,3,5(10)-trien-17-one
• 3-O-Methylestrone
• NSC 88911

• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.90	kJ/mol	Joback Calculated Property
IE	7.86	eV	Relay (1.0) Calculated Property
log10WS	-5.08		Relay (1.0) Calculated Property
logPoct/wat	4.120		Crippen Calculated Property
McVol	229.670	ml/mol	McGowan Calculated Property
Inp	[2634.80; 2634.80]
Inp	2634.80		NIST
Inp	2634.80		NIST
Tfus	388.98	K	Relay (1.0) Calculated Property

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	[296.39; 849.34]	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			-1.62780e+02
Coefficient B			2.07834e+00
Coefficient C			-1.59692e-03
Coefficient D			5.30700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	296.39	J/mol×K	273.00	Calculated Property
Cp,gas	396.12	J/mol×K	353.78	Calculated Property
Cp,gas	482.36	J/mol×K	434.56	Calculated Property
Cp,gas	556.80	J/mol×K	515.33	Calculated Property
Cp,gas	621.10	J/mol×K	596.11	Calculated Property
Cp,gas	676.94	J/mol×K	676.89	Calculated Property
Cp,gas	726.01	J/mol×K	757.67	Calculated Property
Cp,gas	769.98	J/mol×K	838.44	Calculated Property
Cp,gas	810.53	J/mol×K	919.22	Calculated Property
Cp,gas	849.34	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Estra-1,3,5(10)-trien-17-one, 3-methoxy-.

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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