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

InChI

InChI=1S/C27H30F14O4/c1-20-9-7-13(44-18(42)22(28,29)24(32,33)26(36,37)38)11-12(20)3-4-14-15-5-6-17(21(15,2)10-8-16(14)20)45-19(43)23(30,31)25(34,35)27(39,40)41/h12-17H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17-,20-,21-/m1/s1

InChI Key

KOMLRGSNUAXTDU-KPNBZLMOSA-N

Formula

C27H30F14O4

SMILES

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

Molecular Weight¹

684.50

• 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	0.7949		Relay (... Calculated Property
ΔfG°	-2861.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-3815.03	kJ/mol	Relay (... Calculated Property
ΔfusH°	43.62	kJ/mol	Joback Calculated Property
ΔvapH°	124.89	kJ/mol	Relay (... Calculated Property
IE	10.01	eV	Relay (... Calculated Property
log10WS	-9.55		Relay (... Calculated Property
logPoct/wat	8.519		Crippen Calculated Property
McVol	387.510	ml/mol	McGowan Calculated Property
Pc	758.49	kPa	Joback Calculated Property
Inp	[2465.00; 2475.00]
Inp	2465.00		NIST
Inp	2471.00		NIST
Inp	2475.00		NIST
Tboil	675.16	K	Relay (... Calculated Property
Tc	883.25	K	Relay (... Calculated Property
Tfus	384.63	K	Relay (... Calculated Property
Vc	1.498	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1482.73; 1663.70]	J/mol×K	[970.25; 1188.59]
Cp,gas	1482.73	J/mol×K	970.25	Joback Calculated Property
Cp,gas	1509.14	J/mol×K	1006.64	Joback Calculated Property
Cp,gas	1536.50	J/mol×K	1043.03	Joback Calculated Property
Cp,gas	1565.23	J/mol×K	1079.42	Joback Calculated Property
Cp,gas	1595.73	J/mol×K	1115.81	Joback Calculated Property
Cp,gas	1628.42	J/mol×K	1152.20	Joback Calculated Property
Cp,gas	1663.70	J/mol×K	1188.59	Joback Calculated Property

Similar Compounds

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

Sources

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

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