Chemical Properties of 3«beta»-Hydroxy-5«alpha»-estran-16-one, TFA

InChI

InChI=1S/C20H27F3O3/c1-19-7-6-15-14-5-3-13(26-18(25)20(21,22)23)8-11(14)2-4-16(15)17(19)9-12(24)10-19/h11,13-17H,2-10H2,1H3/t11?,13-,14?,15?,16?,17?,19+/m1/s1

InChI Key

GNIHRIPHOVZFAN-LCGHUAIBSA-N

Formula

C20H27F3O3

SMILES

CC12CCC3C4CCC(OC(=O)C(F)(F)F)CC4CCC3C1CC(=O)C2

Molecular Weight¹

372.42

• 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	0.5458		Relay (1.0) Calculated Property
ΔfG°	-666.70	kJ/mol	Joback Calculated Property
ΔfH°gas	-1315.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.63	kJ/mol	Joback Calculated Property
ΔvapH°	99.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	-5.35		Relay (1.0) Calculated Property
logPoct/wat	4.682		Crippen Calculated Property
McVol	263.540	ml/mol	McGowan Calculated Property
Pc	1499.99	kPa	Joback Calculated Property
Inp	[2303.00; 2369.00]
Inp	2303.00		NIST
Inp	2369.00		NIST
Tboil	640.62	K	Relay (1.0) Calculated Property
Tc	868.95	K	Relay (1.0) Calculated Property
Tfus	416.13	K	Relay (1.0) Calculated Property
Vc	0.952	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[940.84; 1065.12]	J/mol×K	[830.23; 1057.36]
Cp,gas	940.84	J/mol×K	830.23	Joback Calculated Property
Cp,gas	963.52	J/mol×K	868.08	Joback Calculated Property
Cp,gas	985.15	J/mol×K	905.94	Joback Calculated Property
Cp,gas	1005.93	J/mol×K	943.79	Joback Calculated Property
Cp,gas	1026.05	J/mol×K	981.65	Joback Calculated Property
Cp,gas	1045.72	J/mol×K	1019.50	Joback Calculated Property
Cp,gas	1065.12	J/mol×K	1057.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3«beta»-Hydroxy-5«alpha»-estran-16-one, TFA.

Sources

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

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