Chemical Properties of Ergosta-7,22-dien-3-ol, acetate, (3«beta»,5«alpha»)- (CAS 1449-60-1)

InChI

InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19-21,23-24,26-28H,10,12-18H2,1-7H3/b9-8+/t20?,21?,23-,24-,26?,27?,28?,29?,30?/m1/s1

InChI Key

MXEWOTISHNVRHW-OVHCQGATSA-N

Formula

C30H48O2

SMILES

CC(=O)OC1CCC2(C)C(CC=C3C2CCC2(C)C3CCC2C(C)C=CC(C)C(C)C)C1

Molecular Weight¹

440.70

CAS

1449-60-1

Other Names

• Ergosta-7,22-dien-3«beta»-ol, acetate
• 5«alpha»-Ergost-7,22-dien-3«beta»-ol acetate
• 7,22-Ergostadienol acetate

• ω : Acentric Factor.
• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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	0.6069		Relay (1.0) Calculated Property
ΔfG°	209.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-664.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.37	kJ/mol	Joback Calculated Property
ΔvapH°	128.39	kJ/mol	Relay (1.0) Calculated Property
IE	7.77	eV	Relay (1.0) Calculated Property
log10WS	-7.26		Relay (1.0) Calculated Property
logPoct/wat	7.982		Crippen Calculated Property
McVol	388.960	ml/mol	McGowan Calculated Property
Pc	907.79	kPa	Joback Calculated Property
Inp	[3269.00; 3269.00]
Inp	3269.00		NIST
Inp	3269.00		NIST
Tboil	687.89	K	Relay (1.0) Calculated Property
Tc	966.29	K	Relay (1.0) Calculated Property
Tfus	412.29	K	Relay (1.0) Calculated Property
Vc	1.359	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1477.08; 1704.06]	J/mol×K	[1003.85; 1239.22]
Cp,gas	1477.08	J/mol×K	1003.85	Joback Calculated Property
Cp,gas	1511.34	J/mol×K	1043.08	Joback Calculated Property
Cp,gas	1546.51	J/mol×K	1082.31	Joback Calculated Property
Cp,gas	1582.99	J/mol×K	1121.54	Joback Calculated Property
Cp,gas	1621.14	J/mol×K	1160.76	Joback Calculated Property
Cp,gas	1661.37	J/mol×K	1199.99	Joback Calculated Property
Cp,gas	1704.06	J/mol×K	1239.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ergosta-7,22-dien-3-ol, acetate, (3«beta»,5«alpha»)-.

Sources

• Cheméo Relay (1.0)
• 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.