Chemical Properties of Stigmastane-3,6-dione, (5«alpha»)- (CAS 22149-69-5)

InChI

InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m0/s1

InChI Key

HMMVBUVVQLUGQA-QSWZYIJZSA-N

Formula

C29H48O2

SMILES

CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C

Molecular Weight¹

428.69

CAS

22149-69-5

Other Names

• 5«alpha»-Stigmastane-3,6-dione
• 5«alpha»-Stigmast-3,6-dione

• 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	0.6844		Relay (1.0) Calculated Property
ΔfG°	89.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-666.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.97	kJ/mol	Joback Calculated Property
ΔvapH°	128.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
log10WS	-7.19		Relay (1.0) Calculated Property
logPoct/wat	7.492		Crippen Calculated Property
McVol	379.170	ml/mol	McGowan Calculated Property
Pc	934.06	kPa	Joback Calculated Property
Inp	[3601.00; 3601.00]
Inp	3601.00		NIST
Inp	3601.00		NIST
Tboil	700.30	K	Relay (1.0) Calculated Property
Tc	999.54	K	Relay (1.0) Calculated Property
Tfus	422.63	K	Relay (1.0) Calculated Property
Vc	1.327	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1505.04; 1727.53]	J/mol×K	[1032.02; 1274.97]
Cp,gas	1505.04	J/mol×K	1032.02	Joback Calculated Property
Cp,gas	1539.65	J/mol×K	1072.51	Joback Calculated Property
Cp,gas	1574.79	J/mol×K	1113.00	Joback Calculated Property
Cp,gas	1610.80	J/mol×K	1153.50	Joback Calculated Property
Cp,gas	1648.03	J/mol×K	1193.99	Joback Calculated Property
Cp,gas	1686.83	J/mol×K	1234.48	Joback Calculated Property
Cp,gas	1727.53	J/mol×K	1274.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to Stigmastane-3,6-dione, (5«alpha»)-.

Sources

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

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