Chemical Properties of Estradiol (CAS 50-28-2)

InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1

InChI Key

VOXZDWNPVJITMN-AWDGRILASA-N

Formula

C18H24O2

SMILES

CC12CCC3c4ccc(O)cc4CCC3C1CCC2O

Molecular Weight¹

272.38

CAS

50-28-2

Other Names

• (+)-3,17.beta.-estradiol
• (+)-3,17«beta»-Estradiol
• (17.beta.)-estra-1,3,5(10)-triene-3,17diol
• 1,3,5,(10)-Estratrien-3,17«beta»-diol
• 1,3,5-Estratriene-3,17«beta»-diol
• 17.beta.-estradiol
• 17.beta.-oestradiol
• 17«beta»-Estra-1,3,5(10)-triene-3,17-diol
• 17«beta»-Estradiol
• 17«beta»-OH-estradiol
• 17«beta»-OH-oestradiol
• 17«beta»-Oestra-1,3,5(10)-triene-3,17-diol
• 17«beta»-Oestradiol
• 3,17-Epidihydroxyestratrienelor
• 3,17-Epidihydroxyoestratriene
• 3,17-epidihydroxyestratriene
• 3,17-«beta»-Oestradiol
• 3,17.beta.-dihydroxyestra-1,3,5(10)-triene
• 3,17.beta.-estradiol
• 3,17«beta»-Dihydroxy-1,3,5(10)-estratriene
• 3,17«beta»-Dihydroxy-1,3,5(10)-oestratriene
• 3,17«beta»-Dihydroxyestra-1,3,5(10)-triene
• 3,17«beta»-Dihydroxyestra-1,3,5-triene
• 3,17«beta»-Dihydroxyoestra-1,3,5-triene
• 3,17«beta»-Estradiol
• Agofollin
• Altrad
• Amnestrogen
• Aquadiol
• Bardiol
• Benzogynestry
• Beta-estradiol
• Climara
• Corpagen
• D-3,17«beta»-Estradiol
• D-3,17«beta»-Oestradiol
• D-Estradiol
• D-Oestradiol
• Dihydrofollicular hormone
• Dihydrofolliculin
• Dihydromenformon
• Dihydrotheelin
• Dihydroxyesterin
• Dihydroxyestrin
• Dihydroxyoestrin
• Dimenformon
• Dimenformon prolongatum
• Diogyn
• Diogynets
• E 2
• E(sub 2)
• Epiestriol 50
• Estasorb
• Estra-1(10),2,4-triene-3,17-diol
• Estra-1,3,5(10)-triene-3,17-diol (17«beta»)-
• Estra-1,3,5(10)-triene-3,17beta-diol
• Estra-1,3,5(10)-triene-3,17«beta»-diol
• Estrace
• Estraderm
• Estraderm TTS
• Estradiol, «beta»-
• Estradiol-17«beta»
• Estradot
• Estraldine
• Estring vaginal ring
• Estroclim
• Estrol
• Estropause
• Estrovite
• Evex
• Evorel
• Femanest
• Femestral
• Femestrol
• Femogen
• Follicyclin
• Gelestra
• Ginosedol
• Gynergon
• Gynestrel
• Gynoestryl
• Lamdiol
• Macrodiol
• Macrol
• Menest
• Menorest
• Microdiol
• NSC-20293
• NSC-9895
• Nordicol
• Oesclim
• Oestergon
• Oestra-1,3,5(10)-triene-3,17«beta»-diol
• Oestradiol
• Oestradiol R
• Oestradiol-17«beta»
• Oestrogel
• Oestroglandol
• Oestrogynal
• Ovahormon
• Ovasterol
• Ovastevol
• Ovociclina
• Ovocyclin
• Ovocycline
• Ovocylin
• Perlatanol
• Primofol
• Profoliol
• Profoliol B
• Progynon
• Progynon-DH
• Ricifon
• Ritsifon
• SK-Estrogens
• Soldep
• Sotipox
• Syndiol
• Systen
• Theelin, dihydro-
• Trocosone
• Vagifem
• Vivelle
• Zumenon
• cis-Estradiol
• cis-Oestradiol
• component of Menrium
• estra-1,3,5(10)-triene-3,17-diol, (17.beta.)-
• estra-1,3,5(10)-triene-3,17.beta.-diol
• «alpha»-Estradiol
• «alpha»-Oestradiol
• «beta»-Estradiol
• «beta»-Oestradiol

• 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°	31.95	kJ/mol	Joback Calculated Property
IE	8.19	eV	Relay (1.0) Calculated Property
log10WS	-5.03		Estimated Solubility
logPoct/wat	3.609		Crippen Calculated Property
McVol	219.880	ml/mol	McGowan Calculated Property
Inp	[2667.00; 2716.50]
Inp	2716.50		NIST
Inp	2667.00		NIST
Inp	2668.00		NIST
Inp	2667.00		NIST
Tfus	453.00 ± 1.00	K	NIST

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	[282.50; 830.91]	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			-2.35790e+02
Coefficient B			2.43642e+00
Coefficient C			-2.19592e-03
Coefficient D			8.26200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	282.50	J/mol×K	273.00	Calculated Property
Cp,gas	387.91	J/mol×K	353.78	Calculated Property
Cp,gas	476.09	J/mol×K	434.56	Calculated Property
Cp,gas	549.68	J/mol×K	515.33	Calculated Property
Cp,gas	611.28	J/mol×K	596.11	Calculated Property
Cp,gas	663.51	J/mol×K	676.89	Calculated Property
Cp,gas	708.97	J/mol×K	757.67	Calculated Property
Cp,gas	750.28	J/mol×K	838.44	Calculated Property
Cp,gas	790.06	J/mol×K	919.22	Calculated Property
Cp,gas	830.91	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Estradiol.

Mixtures

• Estradiol + Water
• Potassium nitrate + Estradiol + Water

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
• Aqueous Solubilities of Estrone, 17p-Estradiol, 17a.-Ethynylestradiol, and Bisphenol A
• Joback 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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