Chemical Properties of 3-Hydroxyestra-1,3,5(10)-trien-17-one

InChI

InChI=1S/C18H22O2/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,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

InChI Key

DNXHEGUUPJUMQT-UHFFFAOYSA-N

Formula

C18H22O2

SMILES

CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O

Molecular Weight¹

270.37

Other Names

• (+)-Estrone
• 1,3,5(10)-Estratrien-3-ol-17-one
• 1,3,5(10)-Oestratrien-3-ol-17-one
• 1,3,5-Oestratrien-3-ol-17-one
• 3-Hydroxy-1,3,5(10)-oestratrien-17-one
• 3-Hydroxy-17-keto-estra-1,3,5-triene
• 3-Hydroxy-17-keto-oestra-1,3,5-triene
• 3-Hydroxy-oestra-1,3,5(10)-trien-17-one
• 3-Hydroxyestra-1,3,5(10)-triene-17-one
• 3-hydroxy-1,3,5(10)-estratrien-17-one
• 3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• Aquacrine
• Crinovaryl
• Cristallovar
• Crystogen
• Destrone
• Disynformon
• E(sub 1)
• Endofolliculina
• Esterone
• Estra-1,3,5(10)-trien-17-one, 3-hydroxy-
• Estrin
• Estrol
• Estron
• Estrona
• Estrone-A
• Estrugenone
• Estrusol
• Fem-O-Gen
• Femestrone inj.
• Femestrone injection
• Femidyn
• Fermidyn
• Folikrin
• Folipex
• Folisan
• Follestrine
• Follestrol
• Follicular hormone
• Folliculin
• Folliculine
• Folliculine benzoate
• Folliculinum
• Follicunodis
• Follidrin
• Follidrin (tablets)
• Glandubolin
• Hiestrone
• Hormestrin
• Hormofollin
• Hormovarine
• Kestrone
• Ketodestrin
• Ketohydroxy-Estratriene
• Ketohydroxyestrin
• Ketohydroxyoestrin
• Kolpon
• Menagen
• Menformon
• Menformon A
• Mestronaq
• Oestrin
• Oestroform
• Oestrone
• Oestroperos
• Ovifollin
• Perlatan
• Solliculin
• Theelin
• Thelestrin
• Thelykinin
• Thynestron
• Tokokin
• Unden
• Unden (pharmaceutical)
• WAY 164397
• Wynestron
• delta-1,3,5-Estratrien-3«beta»-ol-17-one
• delta-1,3,5-Oestratrien-3«beta»-ol-17-one
• estrone
• estrovarin
• «DELTA»-1,3,5(10)-Estratrien-3-ol-17-one

• 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°	45.11	kJ/mol	Experimental solubility for betulin and estrone in various solvents within the temperature range T = (293.2 to 328.2) K
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	[-4.23; -3.96]
log10WS	-4.23		Aq. Solubility Prediction
log10WS	-3.96		Estimated Solubility
log10WS	-3.96		Rytting (2005)
logPoct/wat	3.817		Crippen Calculated Property
McVol	215.580	ml/mol	McGowan Calculated Property
Inp	[2693.80; 2756.20]
Inp	2736.60		NIST
Inp	2755.90		NIST
Inp	2756.20		NIST
Inp	2693.80		NIST
Tfus	457.25	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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[715.07; 846.45]	J/mol×K	[815.67; 1079.71]
Cp,gas	715.07	J/mol×K	815.67	Joback Calculated Property
Cp,gas	736.60	J/mol×K	859.68	Joback Calculated Property
Cp,gas	757.77	J/mol×K	903.68	Joback Calculated Property
Cp,gas	778.96	J/mol×K	947.69	Joback Calculated Property
Cp,gas	800.56	J/mol×K	991.70	Joback Calculated Property
Cp,gas	822.93	J/mol×K	1035.71	Joback Calculated Property
Cp,gas	846.45	J/mol×K	1079.71	Joback Calculated Property

Similar Compounds

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

Mixtures

• 3-Hydroxyestra-1,3,5(10)-trien-17-one + 1-Pentanol
• Monoethanolamine + 3-Hydroxyestra-1,3,5(10)-trien-17-one
• Acetonitrile + 3-Hydroxyestra-1,3,5(10)-trien-17-one
• Dodecane + 3-Hydroxyestra-1,3,5(10)-trien-17-one
• Formamide, N,N-dimethyl- + 3-Hydroxyestra-1,3,5(10)-trien-17-one
• Octane + 3-Hydroxyestra-1,3,5(10)-trien-17-one
• 3-Hydroxyestra-1,3,5(10)-trien-17-one + Water
• 3-Hydroxyestra-1,3,5(10)-trien-17-one + 1-Octanol
• 3-Hydroxyestra-1,3,5(10)-trien-17-one + N-Formylmorpholine
• Hexadecane + 3-Hydroxyestra-1,3,5(10)-trien-17-one
• 2-Pyrrolidinone, 1-methyl- + 3-Hydroxyestra-1,3,5(10)-trien-17-one
• Potassium nitrate + 3-Hydroxyestra-1,3,5(10)-trien-17-one + 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
• Experimental solubility for betulin and estrone in various solvents within the temperature range T = (293.2 to 328.2) K
• Aqueous Solubilities of Estrone, 17p-Estradiol, 17a.-Ethynylestradiol, and Bisphenol A
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• 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.