Chemical Properties of Estra-1,3,5(10)-trien-17-one, 3-(acetyloxy)- (CAS 901-93-9)

InChI

InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+/m0/s1

InChI Key

KDPQTPZDVJHMET-PNYFIKQUSA-N

Formula

C20H24O3

SMILES

CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12

Molecular Weight¹

312.40

CAS

901-93-9

Other Names

• Estrone, acetate
• Estrone 3-acetate
• Hogival
• Oestrone-3-acetate
• 3-Acetoxyestrone
• 3-Acetoxyestrone R
• 3-Hydroxyestra-1,3,5(10)-17-one acetate
• 3Beta-acetoxyestra-1,3,5(10)-trien-17-one
• 3-(Acetyloxy)-estra-1,3,5(10)-trien-17-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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°	29.68	kJ/mol	Joback Calculated Property
IE	7.95	eV	Relay (1.0) Calculated Property
log10WS	-5.03		Relay (1.0) Calculated Property
logPoct/wat	4.037		Crippen Calculated Property
McVol	245.330	ml/mol	McGowan Calculated Property
Inp	[2397.00; 2397.00]
Inp	2397.00		NIST
Inp	2397.00		NIST
Tfus	402.48	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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[318.53; 890.54]	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			-1.63780e+02
Coefficient B			2.18174e+00
Coefficient C			-1.66772e-03
Coefficient D			5.40300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	318.53	J/mol×K	273.00	Calculated Property
Cp,gas	423.27	J/mol×K	353.78	Calculated Property
Cp,gas	513.71	J/mol×K	434.56	Calculated Property
Cp,gas	591.59	J/mol×K	515.33	Calculated Property
Cp,gas	658.61	J/mol×K	596.11	Calculated Property
Cp,gas	716.47	J/mol×K	676.89	Calculated Property
Cp,gas	766.88	J/mol×K	757.67	Calculated Property
Cp,gas	811.56	J/mol×K	838.44	Calculated Property
Cp,gas	852.21	J/mol×K	919.22	Calculated Property
Cp,gas	890.54	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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