Chemical Properties of 5-«alpha»-Androst-1-ene-3-«beta»,17-«beta»-diol, TFA

InChI

InChI=1S/C23H28F6O4/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/h7,9,12-17H,3-6,8,10-11H2,1-2H3/t12-,13-,14?,15?,16?,17-,20-,21-/m1/s1

InChI Key

XEHYQXGMKFCQLK-KPNBZLMOSA-N

Formula

C23H28F6O4

SMILES

CC12C=CC(OC(=O)C(F)(F)F)CC1CCC1C2CCC2(C)C(OC(=O)C(F)(F)F)CCC12

Molecular Weight¹

482.46

• 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.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-1317.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-1934.51	kJ/mol	Joback Calculated Property
ΔfusH°	39.50	kJ/mol	Joback Calculated Property
ΔvapH°	74.88	kJ/mol	Joback Calculated Property
log10WS	-6.71		Crippen Calculated Property
logPoct/wat	5.753		Crippen Calculated Property
McVol	312.690	ml/mol	McGowan Calculated Property
Pc	1167.22	kPa	Joback Calculated Property
Inp	[2364.00; 2368.00]
Inp	2364.00		NIST
Inp	2368.00		NIST
Tboil	896.65	K	Joback Calculated Property
Tc	1110.46	K	Joback Calculated Property
Tfus	587.43	K	Joback Calculated Property
Vc	1.224	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1136.57; 1282.53]	J/mol×K	[896.65; 1110.46]
Cp,gas	1136.57	J/mol×K	896.65	Joback Calculated Property
Cp,gas	1159.70	J/mol×K	932.29	Joback Calculated Property
Cp,gas	1182.93	J/mol×K	967.92	Joback Calculated Property
Cp,gas	1206.54	J/mol×K	1003.56	Joback Calculated Property
Cp,gas	1230.82	J/mol×K	1039.19	Joback Calculated Property
Cp,gas	1256.06	J/mol×K	1074.83	Joback Calculated Property
Cp,gas	1282.53	J/mol×K	1110.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-«alpha»-Androst-1-ene-3-«beta»,17-«beta»-diol, TFA.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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