Chemical Properties of Desmosterol (CAS 313-04-2)

InChI

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m1/s1

InChI Key

AVSXSVCZWQODGV-VUDDDUNTSA-N

Formula

C27H44O

SMILES

CC(C)=CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

Molecular Weight¹

384.64

CAS

313-04-2

Other Names

• 24-Dehydrocholesterol
• Cholesta-5,24-dien-3-ol
• Cholesta-5,24-dien-3-ol, (3«beta»)-
• Cholesta-5,24-dien-3«beta»-ol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.63	kJ/mol	Joback Calculated Property
ΔvapH°	146.82	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.93		Relay (1.0) Calculated Property
logPoct/wat	7.309		Crippen Calculated Property
McVol	345.120	ml/mol	McGowan Calculated Property
Inp	[3125.00; 3163.00]
Inp	3155.00		NIST
Inp	3163.00		NIST
Inp	3125.00		NIST
Inp	3163.00		NIST
Tboil	688.16	K	Relay (1.0) Calculated Property
Tfus	393.70	K	Solubility of Desmosterol in Five Organic Solvents

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[453.37; 1328.78]	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			-3.18578e+02
Coefficient B			3.57310e+00
Coefficient C			-3.03274e-03
Coefficient D			1.10700e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	453.37	J/mol×K	273.00	Calculated Property
Cp,gas	614.95	J/mol×K	353.78	Calculated Property
Cp,gas	752.28	J/mol×K	434.56	Calculated Property
Cp,gas	868.86	J/mol×K	515.33	Calculated Property
Cp,gas	968.20	J/mol×K	596.11	Calculated Property
Cp,gas	1053.80	J/mol×K	676.89	Calculated Property
Cp,gas	1129.15	J/mol×K	757.67	Calculated Property
Cp,gas	1197.77	J/mol×K	838.44	Calculated Property
Cp,gas	1263.15	J/mol×K	919.22	Calculated Property
Cp,gas	1328.78	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Desmosterol.

Mixtures

• n-Hexane + Ethanol + Desmosterol
• Desmosterol + Methyl Alcohol
• Ethanol + Desmosterol
• Desmosterol + Acetone
• Desmosterol + Ethyl Acetate
• Acetonitrile + Desmosterol

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
• Solubilities of cholesterol and desmosterol in binary solvent mixtures of n-hexane + ethanol
• Solubility of Desmosterol in Five Organic Solvents
• Joback Method
• McGowan Method
• NIST Webbook

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