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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	99.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-237.17	kJ/mol	Joback Calculated Property
ΔfusH°	26.06	kJ/mol	Joback Calculated Property
ΔvapH°	75.75	kJ/mol	Joback Calculated Property
log10WS	[-5.28; -5.28]
log10WS	-5.28		Aq. Sol...
log10WS	-5.28		Estimat...
log10WS	-5.28		Rytting...
logPoct/wat	3.737		Crippen Calculated Property
McVol	211.280	ml/mol	McGowan Calculated Property
Pc	2657.03	kPa	Joback Calculated Property
Inp	[2745.30; 2766.10]
Inp	2745.30		NIST
Inp	2765.40		NIST
Inp	2766.10		NIST
Tboil	824.48	K	Joback Calculated Property
Tc	1091.16	K	Joback Calculated Property
Tfus	595.46	K	Joback Calculated Property
Vc	0.748	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[682.95; 810.57]	J/mol×K	[824.48; 1091.16]
Cp,gas	682.95	J/mol×K	824.48	Joback Calculated Property
Cp,gas	703.18	J/mol×K	868.93	Joback Calculated Property
Cp,gas	723.31	J/mol×K	913.37	Joback Calculated Property
Cp,gas	743.72	J/mol×K	957.82	Joback Calculated Property
Cp,gas	764.81	J/mol×K	1002.27	Joback Calculated Property
Cp,gas	786.96	J/mol×K	1046.71	Joback Calculated Property
Cp,gas	810.57	J/mol×K	1091.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to Equilin.

Sources

• 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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