Chemical Properties of 17«alpha»-ethynylestradiol, 3-acetate

InChI

InChI=1S/C22H26O3/c1-4-22(24)12-10-20-19-7-5-15-13-16(25-14(2)23)6-8-17(15)18(19)9-11-21(20,22)3/h1,6,8,13,18-20,24H,5,7,9-12H2,2-3H3

InChI Key

WHONTIANOSNSAH-UHFFFAOYSA-N

Formula

C22H26O3

SMILES

C#CC1(O)CCC2C3CCc4cc(OC(C)=O)ccc4C3CCC21C

Molecular Weight¹

338.44

• 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°	37.18	kJ/mol	Joback Calculated Property
IE	8.01	eV	Relay (1.0) Calculated Property
log10WS	-5.37		Relay (1.0) Calculated Property
logPoct/wat	3.832		Crippen Calculated Property
McVol	269.210	ml/mol	McGowan Calculated Property
Inp	[2420.00; 2420.00]
Inp	2420.00		NIST
Inp	2420.00		NIST
Tfus	445.28	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	[354.25; 969.57]	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			-2.27010e+02
Coefficient B			2.74554e+00
Coefficient C			-2.52405e-03
Coefficient D			9.75090e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	354.25	J/mol×K	273.00	Calculated Property
Cp,gas	471.57	J/mol×K	353.78	Calculated Property
Cp,gas	569.46	J/mol×K	434.56	Calculated Property
Cp,gas	651.00	J/mol×K	515.33	Calculated Property
Cp,gas	719.27	J/mol×K	596.11	Calculated Property
Cp,gas	777.36	J/mol×K	676.89	Calculated Property
Cp,gas	828.35	J/mol×K	757.67	Calculated Property
Cp,gas	875.33	J/mol×K	838.44	Calculated Property
Cp,gas	921.37	J/mol×K	919.22	Calculated Property
Cp,gas	969.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 17«alpha»-ethynylestradiol, 3-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

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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