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

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_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 standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.6261		Relay (1.0) Calculated Property
ΔcH°solid	-16518.40	kJ/mol	NIST
ΔfG°	317.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-396.47	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-788.20 ± 2.10	kJ/mol	NIST
ΔfusH°	35.25	kJ/mol	Joback Calculated Property
ΔsubH°	118.80	kJ/mol	NIST
ΔvapH°	141.02	kJ/mol	Relay (1.0) Calculated Property
IE	7.93	eV	Relay (1.0) Calculated Property
log10WS	-6.74		Relay (1.0) Calculated Property
logPoct/wat	7.331		Crippen Calculated Property
McVol	354.910	ml/mol	McGowan Calculated Property
Pc	1091.38	kPa	Joback 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
Tboil	681.05	K	Relay (1.0) Calculated Property
Tc	954.25	K	Relay (1.0) Calculated Property
Tfus	431.00	K	Sublimation Thermodynamic Parameters for Cholesterol, Ergosterol,
Vc	1.239	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1326.55; 1540.54]	J/mol×K	[982.79; 1211.92]
Cp,gas	1326.55	J/mol×K	982.79	Joback Calculated Property
Cp,gas	1358.23	J/mol×K	1020.98	Joback Calculated Property
Cp,gas	1391.01	J/mol×K	1059.17	Joback Calculated Property
Cp,gas	1425.25	J/mol×K	1097.35	Joback Calculated Property
Cp,gas	1461.34	J/mol×K	1135.54	Joback Calculated Property
Cp,gas	1499.64	J/mol×K	1173.73	Joback Calculated Property
Cp,gas	1540.54	J/mol×K	1211.92	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)
• Crippen Method
• Crippen Method
• Sublimation Thermodynamic Parameters for Cholesterol, Ergosterol,
• Joback Method
• McGowan Method
• NIST Webbook

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