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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.97	kJ/mol	Joback Calculated Property
logPoct/wat	7.492		Crippen Calculated Property
McVol	379.170	ml/mol	McGowan Calculated Property
Inp	[3601.00; 3601.00]
Inp	3601.00		NIST
Inp	3601.00		NIST
Tfus	410.67	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[513.19; 1477.82]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.64397e+02
Coefficient B			3.49992e+00
Coefficient C			-2.62320e-03
Coefficient D			8.65500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	513.19	J/mol×K	273.00	Calculated Property
Cp,gas	683.80	J/mol×K	353.78	Calculated Property
Cp,gas	832.18	J/mol×K	434.56	Calculated Property
Cp,gas	961.04	J/mol×K	515.33	Calculated Property
Cp,gas	1073.13	J/mol×K	596.11	Calculated Property
Cp,gas	1171.19	J/mol×K	676.89	Calculated Property
Cp,gas	1257.95	J/mol×K	757.67	Calculated Property
Cp,gas	1336.15	J/mol×K	838.44	Calculated Property
Cp,gas	1408.53	J/mol×K	919.22	Calculated Property
Cp,gas	1477.82	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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