Chemical Properties of 3«beta»-Hydroxystigmast-5-en-7-one

InChI

InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24?,25?,27?,28+,29-/m0/s1

InChI Key

ICFXJOAKQGDRCT-CGUUZUFZSA-N

Formula

C29H48O2

SMILES

CCC(CCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

Molecular Weight¹

428.69

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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°	37.38	kJ/mol	Joback Calculated Property
ΔvapH°	159.90	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.69		Relay (1.0) Calculated Property
logPoct/wat	7.204		Crippen Calculated Property
McVol	379.170	ml/mol	McGowan Calculated Property
Inp	[3609.00; 3609.00]
Inp	3609.00		NIST
Inp	3609.00		NIST
Tboil	704.37	K	Relay (1.0) Calculated Property
Tfus	428.22	K	Relay (1.0) Calculated Property

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[515.39; 1463.02]	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			-2.73457e+02
Coefficient B			3.58672e+00
Coefficient C			-2.81784e-03
Coefficient D			9.67600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	515.39	J/mol×K	273.00	Calculated Property
Cp,gas	685.61	J/mol×K	353.78	Calculated Property
Cp,gas	832.46	J/mol×K	434.56	Calculated Property
Cp,gas	958.99	J/mol×K	515.33	Calculated Property
Cp,gas	1068.28	J/mol×K	596.11	Calculated Property
Cp,gas	1163.37	J/mol×K	676.89	Calculated Property
Cp,gas	1247.33	J/mol×K	757.67	Calculated Property
Cp,gas	1323.22	J/mol×K	838.44	Calculated Property
Cp,gas	1394.10	J/mol×K	919.22	Calculated Property
Cp,gas	1463.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3«beta»-Hydroxystigmast-5-en-7-one.

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.
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