Chemical Properties of Stigmast-7-en-3-ol, acetate, (3«beta»,5«alpha»)- (CAS 14473-77-9)

InChI

InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29H,8-11,13-19H2,1-7H3/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m0/s1

InChI Key

MAIIZFGSYSUIIV-FEQOIQHDSA-N

Formula

C31H52O2

SMILES

CCC(CCC(C)C1CCC2C3=CCC4CC(OC(C)=O)CCC4(C)C3CCC21C)C(C)C

Molecular Weight¹

456.74

CAS

14473-77-9

Other Names

• 5«alpha»-Stigmast-7-en-3«beta»-ol, acetate
• Stigmast-7-enyl acetate
• 22-Dihydrospinasterol acetate
• Schottenol acetate
• 22-Dihydrochondrillasterol acetate

• 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°	43.34	kJ/mol	Joback Calculated Property
logPoct/wat	8.596		Crippen Calculated Property
McVol	407.350	ml/mol	McGowan Calculated Property
Inp	[3401.00; 3403.00]
Inp	3401.00		NIST
Inp	3403.00		NIST
Inp	3401.00		NIST
Tfus	371.44	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	[555.29; 1556.51]	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			-2.91587e+02
Coefficient B			3.85624e+00
Coefficient C			-3.04564e-03
Coefficient D			1.03750e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	555.29	J/mol×K	273.00	Calculated Property
Cp,gas	737.42	J/mol×K	353.78	Calculated Property
Cp,gas	894.17	J/mol×K	434.56	Calculated Property
Cp,gas	1028.82	J/mol×K	515.33	Calculated Property
Cp,gas	1144.67	J/mol×K	596.11	Calculated Property
Cp,gas	1244.98	J/mol×K	676.89	Calculated Property
Cp,gas	1333.04	J/mol×K	757.67	Calculated Property
Cp,gas	1412.12	J/mol×K	838.44	Calculated Property
Cp,gas	1485.52	J/mol×K	919.22	Calculated Property
Cp,gas	1556.51	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Stigmast-7-en-3-ol, acetate, (3«beta»,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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