Chemical Properties of Estriol (CAS 50-27-1)

InChI

InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m0/s1

InChI Key

PROQIPRRNZUXQM-PVGHXWSTSA-N

Formula

C18H24O3

SMILES

CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O

Molecular Weight¹

288.38

CAS

50-27-1

Other Names

• (16.alpha.,17.beta.)-estra-1,3,5(10)-triene-3,16,17-triol
• (16«alpha»,17«beta»)-Estra-1,3,5(10)-triene-3,16,17-triol
• (16«alpha»,17«beta»)-Oestra-1,3,5(10)-triene-3,16,17-triol
• (8R,9S,13S,14S,16R,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
• 1,3,5(10)-Estratrien-3,16«alpha»,17«beta»-triol
• 1,3,5(10)-Estratriene-3,16«alpha»,17«beta»-Triol
• 1,3,5-Estratriene-3«beta»,16-«alpha»,17-«beta»-triol
• 1,3,5-Oestratriene-3-«beta»,16«alpha»,17«beta»-triol
• 16«alpha»,17«beta»-Estriol
• 16«alpha»,17«beta»-Oestriol
• 16«alpha»-Estriol
• 16«alpha»-Hydroxy-17«beta»-estradiol
• 16«alpha»-Hydroxyestradiol
• 16«alpha»-Hydroxyoestradiol
• 3,16-«alpha»,17-«beta»-Oestriol
• 3,16-«alpha»,17-«beta»-Trihydroxyoestra-1,3,5(10)-triene
• 3,16«alpha»,17«beta»-Estriol
• 3,16«alpha»,17«beta»-Trihydroxy-1,3,5(10)-estratriene
• 3,16«alpha»,17«beta»-Trihydroxy-«delta»-1,3,5-estratriene
• 3,16«alpha»,17«beta»-Trihydroxy-«delta»-1,3,5-oestratriene
• 3,16«alpha»,17«beta»-Trihydroxyestra-1,3,5(10)-triene
• A 13610
• Aacifemine
• Colpogyn
• Colpovister
• Destriol
• Deuslon A
• Estra-1(10),2,4-triene-3,16,17-triol
• Estra-1,3,5(10)-trien-3,16«alpha»,17«beta»-triol
• Estra-1,3,5(10)-triene-3,16,17-triol, (16«alpha»,17«beta»)-
• Estra-1,3,5(10)-triene-3,16-«alpha», l7-«beta»-triol
• Estra-1,3,5(10)-triene-3,16«alpha»,17«beta»-triol
• Estratriol
• Estriel
• Estriolo
• Folicular hormone
• Follicular hormone hydrate
• Gynaesan
• Gynasan
• Hemostyptanon
• Holin
• Hormomed
• Hormonin
• Incurin
• Klimax E
• Klimoral
• NSC-12169
• OE3
• Oekolp
• Oestra-1,3,5(10)-triene-3,16«alpha», 17«beta»-triol
• Oestratriol
• Oestriol
• Orestin
• Orgastyptin
• Ortho-Gynest
• Overstin
• Ovesterin
• Ovestin
• Ovestinon
• Ovestrion
• Ovo-Vinces
• Stiptanon
• Synapause
• Theelol
• Thulol
• Tridestrin
• Trihydroxyestrin
• Trihydroxyoestrin
• Triodurin
• Triovex

• 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°	37.11	kJ/mol	Joback Calculated Property
IE	8.29	eV	Relay (1.0) Calculated Property
log10WS	[-4.96; -4.09]
log10WS	-4.09		Aq. Solubility Prediction
log10WS	-4.96		Estimated Solubility
logPoct/wat	2.580		Crippen Calculated Property
McVol	225.750	ml/mol	McGowan Calculated Property
Inp	[2936.80; 2970.00]
Inp	2936.80		NIST
Inp	2970.00		NIST
Inp	2970.00		NIST
Inp	2936.80		NIST
Inp	2970.00		NIST
Tfus	[553.20; 554.82]	K
Tfus	553.20	K	Experimental solubility of diosgenin and estriol in various solvents between T = (293.2-328.2) K
Tfus	554.82	K	Aq. Solubility Prediction

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	[297.27; 856.24]	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			-2.24560e+02
Coefficient B			2.44392e+00
Coefficient C			-2.17092e-03
Coefficient D			8.07800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	297.27	J/mol×K	273.00	Calculated Property
Cp,gas	404.10	J/mol×K	353.78	Calculated Property
Cp,gas	493.79	J/mol×K	434.56	Calculated Property
Cp,gas	568.90	J/mol×K	515.33	Calculated Property
Cp,gas	631.97	J/mol×K	596.11	Calculated Property
Cp,gas	685.56	J/mol×K	676.89	Calculated Property
Cp,gas	732.23	J/mol×K	757.67	Calculated Property
Cp,gas	774.53	J/mol×K	838.44	Calculated Property
Cp,gas	815.01	J/mol×K	919.22	Calculated Property
Cp,gas	856.24	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Estriol.

Mixtures

• Estriol + 1-Pentanol
• Estriol + Monoethanolamine
• Estriol + Dodecane
• Estriol + Formamide, N,N-dimethyl-
• Estriol + Octane
• Estriol + Water
• Estriol + 1-Octanol
• Estriol + N-Formylmorpholine
• Estriol + Hexadecane
• Estriol + 2-Pyrrolidinone, 1-methyl-

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
• Experimental solubility of diosgenin and estriol in various solvents between T = (293.2-328.2) K
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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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