Chemical Properties of 17«alpha»,21-Dihydroxypregn-4-en-3,20-dione, 17,21-anhydro (oxetanone)

InChI

InChI=1S/C21H28O3/c1-19-8-5-14(22)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20)18(23)12-24-21/h11,15-17H,3-10,12H2,1-2H3/t15?,16?,17?,19-,20-,21-/m1/s1

InChI Key

SMVGGQBTFHTJLW-YUXGLXIYSA-N

Formula

C21H28O3

SMILES

CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC21OCC1=O

Molecular Weight¹

328.45

• 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°	34.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-479.28	kJ/mol	Joback Calculated Property
ΔfusH°	20.33	kJ/mol	Joback Calculated Property
ΔvapH°	72.96	kJ/mol	Joback Calculated Property
log10WS	-4.49		Crippen Calculated Property
logPoct/wat	3.856		Crippen Calculated Property
McVol	257.160	ml/mol	McGowan Calculated Property
Pc	1932.13	kPa	Joback Calculated Property
Inp	[2775.00; 2775.00]
Inp	2775.00		NIST
Inp	2775.00		NIST
Tboil	897.71	K	Joback Calculated Property
Tc	1172.36	K	Joback Calculated Property
Tfus	642.28	K	Joback Calculated Property
Vc	0.971	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[946.91; 1183.89]	J/mol×K	[897.71; 1172.36]
Cp,gas	946.91	J/mol×K	897.71	Joback Calculated Property
Cp,gas	979.53	J/mol×K	943.48	Joback Calculated Property
Cp,gas	1013.99	J/mol×K	989.26	Joback Calculated Property
Cp,gas	1050.96	J/mol×K	1035.03	Joback Calculated Property
Cp,gas	1091.14	J/mol×K	1080.81	Joback Calculated Property
Cp,gas	1135.23	J/mol×K	1126.58	Joback Calculated Property
Cp,gas	1183.89	J/mol×K	1172.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to 17«alpha»,21-Dihydroxypregn-4-en-3,20-dione, 17,21-anhydro (oxetanone).

Sources

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

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