Chemical Properties of Estra-1,3,5(10),7-tetraene-3,17-diol, (17«alpha»)- (CAS 651-55-8)

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/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3

InChI Key

NLLMJANWPUQQTA-UHFFFAOYSA-N

Formula

C18H22O2

SMILES

CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2O

Molecular Weight¹

270.37

CAS

651-55-8

Other Names

• «alpha»-Hydroequiline
• 17 «alpha»-Dihydroequilin
• Dihydroequilin
• Estra-1,3,5(10),7-tetraene-3,17«alpha»-diol

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.6609		Relay (1.0) Calculated Property
ΔfG°	77.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-214.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.71	kJ/mol	Joback Calculated Property
ΔvapH°	134.88	kJ/mol	Relay (1.0) Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
log10WS	-3.98		Relay (1.0) Calculated Property
logPoct/wat	3.529		Crippen Calculated Property
McVol	215.580	ml/mol	McGowan Calculated Property
Pc	2724.01	kPa	Joback Calculated Property
Inp	[2751.60; 2772.70]
Inp	2751.60		NIST
Inp	2772.70		NIST
Inp	2772.50		NIST
Inp	2751.60		NIST
Tboil	659.67	K	Relay (1.0) Calculated Property
Tc	966.54	K	Relay (1.0) Calculated Property
Tfus	452.31	K	Relay (1.0) Calculated Property
Vc	0.748	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[716.00; 833.47]	J/mol×K	[844.17; 1081.03]
Cp,gas	716.00	J/mol×K	844.17	Joback Calculated Property
Cp,gas	734.25	J/mol×K	883.65	Joback Calculated Property
Cp,gas	752.62	J/mol×K	923.12	Joback Calculated Property
Cp,gas	771.42	J/mol×K	962.60	Joback Calculated Property
Cp,gas	790.96	J/mol×K	1002.07	Joback Calculated Property
Cp,gas	811.54	J/mol×K	1041.55	Joback Calculated Property
Cp,gas	833.47	J/mol×K	1081.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to Estra-1,3,5(10),7-tetraene-3,17-diol, (17«alpha»)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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