Chemical Properties of Equilin (CAS 474-86-2)

InChI

InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3

InChI Key

WKRLQDKEXYKHJB-UHFFFAOYSA-N

Formula

C18H20O2

SMILES

CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O

Molecular Weight¹

268.35

CAS

474-86-2

Other Names

• 1,3,5,7-Estratetraen-3-ol-17-one
• 3-Hydroxyestra-1,3,5(10),7-tetraen-17-one
• 3-hydroxyoestra-1,3,5(10),7-tetraen-17-one
• 7-Dehydroestrone
• Dihydroequilenin
• Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy-

• 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°	26.06	kJ/mol	Joback Calculated Property
log10WS	[-5.28; -4.40]
log10WS	-5.28		Aq. Solubility Prediction
log10WS	-5.28		Estimated Solubility
log10WS	-4.40		Rytting (2005)
log10WS	-5.28		Rytting (2005)
logPoct/wat	3.737		Crippen Calculated Property
McVol	211.280	ml/mol	McGowan Calculated Property
Inp	[2745.30; 2766.10]
Inp	2745.30		NIST
Inp	2765.40		NIST
Inp	2766.10		NIST
Tfus	512.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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	[267.92; 763.71]	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			-1.94450e+02
Coefficient B			2.17162e+00
Coefficient C			-1.95256e-03
Coefficient D			7.39100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	267.92	J/mol×K	273.00	Calculated Property
Cp,gas	362.17	J/mol×K	353.78	Calculated Property
Cp,gas	441.17	J/mol×K	434.56	Calculated Property
Cp,gas	507.27	J/mol×K	515.33	Calculated Property
Cp,gas	562.80	J/mol×K	596.11	Calculated Property
Cp,gas	610.10	J/mol×K	676.89	Calculated Property
Cp,gas	651.50	J/mol×K	757.67	Calculated Property
Cp,gas	689.34	J/mol×K	838.44	Calculated Property
Cp,gas	725.97	J/mol×K	919.22	Calculated Property
Cp,gas	763.71	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Equilin.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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