Chemical Properties of 5-«beta»-Androstan-3-«beta»,17-«alpha»-diol, TFA

InChI

InChI=1S/C23H30F6O4/c1-20-9-7-13(32-18(30)22(24,25)26)11-12(20)3-4-14-15-5-6-17(33-19(31)23(27,28)29)21(15,2)10-8-16(14)20/h12-17H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,17-,20+,21+/m0/s1

InChI Key

NXQFDYRIAIABNB-JMKLMKSXSA-N

Formula

C23H30F6O4

SMILES

CC12CCC(OC(=O)C(F)(F)F)CC1CCC1C2CCC2(C)C(OC(=O)C(F)(F)F)CCC12

Molecular Weight¹

484.47

• 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	0.6220		Relay (1.0) Calculated Property
ΔfG°	-1347.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-2074.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.28	kJ/mol	Joback Calculated Property
ΔvapH°	113.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.72	eV	Relay (1.0) Calculated Property
log10WS	-6.64		Relay (1.0) Calculated Property
logPoct/wat	5.977		Crippen Calculated Property
McVol	316.990	ml/mol	McGowan Calculated Property
Pc	1139.03	kPa	Joback Calculated Property
Inp	[2203.00; 2212.00]
Inp	2203.00		NIST
Inp	2212.00		NIST
Tboil	639.89	K	Relay (1.0) Calculated Property
Tc	886.03	K	Relay (1.0) Calculated Property
Tfus	388.12	K	Relay (1.0) Calculated Property
Vc	1.174	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1166.32; 1315.58]	J/mol×K	[897.49; 1110.56]
Cp,gas	1166.32	J/mol×K	897.49	Joback Calculated Property
Cp,gas	1190.15	J/mol×K	933.00	Joback Calculated Property
Cp,gas	1214.03	J/mol×K	968.51	Joback Calculated Property
Cp,gas	1238.23	J/mol×K	1004.03	Joback Calculated Property
Cp,gas	1263.04	J/mol×K	1039.54	Joback Calculated Property
Cp,gas	1288.73	J/mol×K	1075.05	Joback Calculated Property
Cp,gas	1315.58	J/mol×K	1110.56	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-«beta»-Androstan-3-«beta»,17-«alpha»-diol, TFA.

Sources

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

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