Chemical Properties of 17beta-Acetoxy-10-isoandrost-4-en-3-one (CAS 2681-55-2)

InChI

InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18?,20-,21-/m1/s1

InChI Key

XWFWMYFLNHTEBF-NLPWGACESA-N

Formula

C21H30O3

SMILES

COC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

Molecular Weight¹

330.46

CAS

2681-55-2

Other Names

• Methyl 3-keto-4-etiocholenate
• 4-Androstene-17-carboxylic acid, 3-oxo-, methyl ester
• Androst-4-ene-17-carboxylic acid, 3-oxo-, methyl ester, (17«beta»)-
• Methyl 3-oxo-4-androstene-17beta-carboxylate
• Methyl-3-oxoandrost-4-ene-17B-carboxylate

• 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°	26.44	kJ/mol	Joback Calculated Property
log10WS	-4.75		Relay (1.0) Calculated Property
logPoct/wat	4.307		Crippen Calculated Property
McVol	268.020	ml/mol	McGowan Calculated Property
Inp	[2730.00; 2730.00]
Inp	2730.00		NIST
Inp	2730.00		NIST
Tfus	405.11	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[348.20; 1031.46]	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			-2.46960e+02
Coefficient B			2.74666e+00
Coefficient C			-2.30344e-03
Coefficient D			8.35200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	348.20	J/mol×K	273.00	Calculated Property
Cp,gas	473.43	J/mol×K	353.78	Calculated Property
Cp,gas	580.18	J/mol×K	434.56	Calculated Property
Cp,gas	671.07	J/mol×K	515.33	Calculated Property
Cp,gas	748.75	J/mol×K	596.11	Calculated Property
Cp,gas	815.86	J/mol×K	676.89	Calculated Property
Cp,gas	875.05	J/mol×K	757.67	Calculated Property
Cp,gas	928.95	J/mol×K	838.44	Calculated Property
Cp,gas	980.21	J/mol×K	919.22	Calculated Property
Cp,gas	1031.46	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 17beta-Acetoxy-10-isoandrost-4-en-3-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

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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