Chemical Properties of Estran-3-one, 17-hydroxy-, (5«alpha»,17«beta»)- (CAS 1434-85-1)

InChI

InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m1/s1

InChI Key

RHVBIEJVJWNXBU-FKGILJEKSA-N

Formula

C18H28O2

SMILES

CC12CCC3C4CCC(=O)CC4CCC3C1CCC2O

Molecular Weight¹

276.41

CAS

1434-85-1

Other Names

• 5«alpha»-Estran-3-one, 17«beta»-hydroxy-
• 19-Nor-5«alpha»-dihydrotestosterone
• 5«alpha»-Estran-3-on-17«beta»-ol
• 17-Hydroxyestran-3-one-, (5«alpha»,17«beta»)-
• 5A-Estran-3-on-17B-ol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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°	24.93	kJ/mol	Joback Calculated Property
log10WS	-4.60		Relay (1.0) Calculated Property
logPoct/wat	3.569		Crippen Calculated Property
McVol	228.480	ml/mol	McGowan Calculated Property
Inp	[2395.00; 2395.00]
Inp	2395.00		NIST
Inp	2395.00		NIST
Tfus	470.27	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, Ionization energy 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[813.75; 939.69]	J/mol×K	[805.78; 1036.50]
Cp,gas	813.75	J/mol×K	805.78	Joback Calculated Property
Cp,gas	836.59	J/mol×K	844.23	Joback Calculated Property
Cp,gas	858.43	J/mol×K	882.69	Joback Calculated Property
Cp,gas	879.47	J/mol×K	921.14	Joback Calculated Property
Cp,gas	899.90	J/mol×K	959.59	Joback Calculated Property
Cp,gas	919.91	J/mol×K	998.05	Joback Calculated Property
Cp,gas	939.69	J/mol×K	1036.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to Estran-3-one, 17-hydroxy-, (5«alpha»,17«beta»)-.

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.
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