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
(16Â«alphaÂ»,17Â«betaÂ»)-Estra-1,3,5(10)-triene-3,16,17-triol
(16Â«alphaÂ»,17Â«betaÂ»)-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)-Estratrien-3,16Â«alphaÂ»,17Â«betaÂ»-triol
1,3,5(10)-Estratriene-3,16«alpha»,17«beta»-Triol
1,3,5(10)-Estratriene-3,16Â«alphaÂ»,17Â«betaÂ»-Triol
1,3,5-Estratriene-3«beta»,16-«alpha»,17-«beta»-triol
1,3,5-Estratriene-3Â«betaÂ»,16-Â«alphaÂ»,17-Â«betaÂ»-triol
1,3,5-Oestratriene-3-«beta»,16«alpha»,17«beta»-triol
1,3,5-Oestratriene-3-Â«betaÂ»,16Â«alphaÂ»,17Â«betaÂ»-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
16Â«alphaÂ»,17Â«betaÂ»-Estriol
16Â«alphaÂ»,17Â«betaÂ»-Oestriol
16Â«alphaÂ»-Estriol
16Â«alphaÂ»-Hydroxy-17Â«betaÂ»-estradiol
16Â«alphaÂ»-Hydroxyestradiol
16Â«alphaÂ»-Hydroxyoestradiol
3,16-«alpha»,17-«beta»-Oestriol
3,16-«alpha»,17-«beta»-Trihydroxyoestra-1,3,5(10)-triene
3,16-Â«alphaÂ»,17-Â«betaÂ»-Oestriol
3,16-Â«alphaÂ»,17-Â«betaÂ»-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
3,16Â«alphaÂ»,17Â«betaÂ»-Estriol
3,16Â«alphaÂ»,17Â«betaÂ»-Trihydroxy-1,3,5(10)-estratriene
3,16Â«alphaÂ»,17Â«betaÂ»-Trihydroxy-Â«deltaÂ»-1,3,5-estratriene
3,16Â«alphaÂ»,17Â«betaÂ»-Trihydroxy-Â«deltaÂ»-1,3,5-oestratriene
3,16Â«alphaÂ»,17Â«betaÂ»-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)-trien-3,16Â«alphaÂ»,17Â«betaÂ»-triol
Estra-1,3,5(10)-triene-3,16,17-triol, (16«alpha»,17«beta»)-
Estra-1,3,5(10)-triene-3,16,17-triol, (16Â«alphaÂ»,17Â«betaÂ»)-
Estra-1,3,5(10)-triene-3,16-«alpha», l7-«beta»-triol
Estra-1,3,5(10)-triene-3,16-Â«alphaÂ», l7-Â«betaÂ»-triol
Estra-1,3,5(10)-triene-3,16«alpha»,17«beta»-triol
Estra-1,3,5(10)-triene-3,16Â«alphaÂ»,17Â«betaÂ»-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
Oestra-1,3,5(10)-triene-3,16Â«alphaÂ», 17Â«betaÂ»-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_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.

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Physical Properties

Property	Value	Unit	Source
Δ_fG°	-95.37	kJ/mol	Joback Calculated Property
Δ_fH°_gas	-511.26	kJ/mol	Joback Calculated Property
Δ_fusH°	37.11	kJ/mol	Joback Calculated Property
Δ_vapH°	102.98	kJ/mol	Joback Calculated Property
log₁₀WS	[-4.96; -4.09]
log₁₀WS	-4.96		Estimat...
log₁₀WS	-4.09		Aq. Sol...
logP_oct/wat	2.580		Crippen Calculated Property
McVol	225.750	ml/mol	McGowan Calculated Property
P_c	2738.28	kPa	Joback Calculated Property
I_np	[2936.80; 2970.00]
I_np	2936.80		NIST
I_np	2970.00		NIST
I_np	2970.00		NIST
I_np	2970.00		NIST
I_np	2936.80		NIST
T_boil	922.87	K	Joback Calculated Property
T_c	1147.96	K	Joback Calculated Property
T_fus	[553.20; 554.82]	K
T_fus	554.82	K	Aq. Sol...
T_fus	553.20	K	Experim...
V_c	0.789	m³/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[816.84; 942.13]	J/mol×K	[922.87; 1147.96]

C_p,gas	816.84	J/mol×K	922.87	Joback Calculated Property
C_p,gas	835.77	J/mol×K	960.38	Joback Calculated Property
C_p,gas	855.14	J/mol×K	997.90	Joback Calculated Property
C_p,gas	875.20	J/mol×K	1035.41	Joback Calculated Property
C_p,gas	896.22	J/mol×K	1072.93	Joback Calculated Property
C_p,gas	918.44	J/mol×K	1110.44	Joback Calculated Property
C_p,gas	942.13	J/mol×K	1147.96	Joback Calculated Property

Similar Compounds

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Mixtures

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

Physical Properties

Temperature Dependent Properties

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