Chemical Properties of Ergosta-7,24(28)-dien-3-ol, 4-methyl-, acetate, (3«beta»,4«alpha»)- (CAS 55399-28-5)

InChI

InChI=1S/C31H50O2/c1-19(2)20(3)9-10-21(4)25-13-14-27-24-11-12-26-22(5)29(33-23(6)32)16-18-31(26,8)28(24)15-17-30(25,27)7/h11,19,21-22,25-29H,3,9-10,12-18H2,1-2,4-8H3/t21-,22+,25-,26?,27+,28+,29+,30-,31+/m0/s1

InChI Key

ATSVMNCIUVPBNE-XIMYOJIASA-N

Formula

C31H50O2

SMILES

C=C(CCC(C)C1CCC2C3=CCC4C(C)C(OC(C)=O)CCC4(C)C3CCC21C)C(C)C

Molecular Weight¹

454.73

CAS

55399-28-5

Other Names

• 4-Methylergosta-7,24(28)-dien-3-yl acetate, (3«beta»,4«alpha»)-
• 24-Methyl-24(25)-dehydrolophenol acetate
• Gramisterol (24-methylenelophenol) 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	45.34	kJ/mol	Joback Calculated Property
logPoct/wat	8.372		Crippen Calculated Property
McVol	403.050	ml/mol	McGowan Calculated Property
Inp	[3364.00; 3416.00]
Inp	3416.00		NIST
Inp	3364.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[548.21; 1533.85]	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			-2.86648e+02
Coefficient B			3.80374e+00
Coefficient C			-3.01224e-03
Coefficient D			1.02900e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	548.21	J/mol×K	273.00	Calculated Property
Cp,gas	727.59	J/mol×K	353.78	Calculated Property
Cp,gas	881.90	J/mol×K	434.56	Calculated Property
Cp,gas	1014.42	J/mol×K	515.33	Calculated Property
Cp,gas	1128.38	J/mol×K	596.11	Calculated Property
Cp,gas	1227.05	J/mol×K	676.89	Calculated Property
Cp,gas	1313.67	J/mol×K	757.67	Calculated Property
Cp,gas	1391.52	J/mol×K	838.44	Calculated Property
Cp,gas	1463.82	J/mol×K	919.22	Calculated Property
Cp,gas	1533.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ergosta-7,24(28)-dien-3-ol, 4-methyl-, acetate, (3«beta»,4«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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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