Chemical Properties of Ergosterol (CAS 57-87-4)

InChI

InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m1/s1

InChI Key

DNVPQKQSNYMLRS-CVGROQQCSA-N

Formula

C28H44O

SMILES

CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C

Molecular Weight¹

396.65

CAS

57-87-4

Other Names

• (22E)-ergosta-5,7,22-trien-3.beta.-ol
• (3«beta»)-Ergosta-5,7,22- trien-3-ol
• (3«beta»,22E)-Ergosta-5,7,22-trien-3-ol
• Ergosta-5,7,22-trien-3-ol, (3«beta»,22E)-
• Ergosterin
• Ergosterol, # 1
• Ergosterol, # 2
• Provitamin D
• Provitamin D2

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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
ΔcH°solid	-16518.40	kJ/mol	NIST
ΔfH°solid	-788.20 ± 2.10	kJ/mol	NIST
ΔfusH°	35.25	kJ/mol	Joback Calculated Property
ΔsubH°	118.80	kJ/mol	NIST
logPoct/wat	7.331		Crippen Calculated Property
McVol	354.910	ml/mol	McGowan Calculated Property
Inp	[3080.00; 3152.00]
Inp	3087.00		NIST
Inp	3123.00		NIST
Inp	3144.00		NIST
Inp	3080.00		NIST
Inp	3080.00		NIST
Inp	3080.00		NIST
Inp	3152.00		NIST
Tfus	431.00	K	Sublimation Thermodynamic Parameters for Cholesterol, Ergosterol,

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1326.72; 1540.81]	J/mol×K	[982.99; 1212.16]
Cp,gas	1326.72	J/mol×K	982.99	Joback Calculated Property
Cp,gas	1358.41	J/mol×K	1021.19	Joback Calculated Property
Cp,gas	1391.20	J/mol×K	1059.38	Joback Calculated Property
Cp,gas	1425.46	J/mol×K	1097.58	Joback Calculated Property
Cp,gas	1461.56	J/mol×K	1135.77	Joback Calculated Property
Cp,gas	1499.89	J/mol×K	1173.97	Joback Calculated Property
Cp,gas	1540.81	J/mol×K	1212.16	Joback Calculated Property
ΔsubH	147.00 ± 0.90	kJ/mol	365.00	NIST
ΔvapH	118.70	kJ/mol	437.50	NIST

Similar Compounds

Find more compounds similar to Ergosterol.

Sources

• 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
• Sublimation Thermodynamic Parameters for Cholesterol, Ergosterol,
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.