Chemical Properties of Acetic acid, (17beta-hydroxy-3-oxo-5beta-androstan-16-beta-yl)-, lactone (CAS 104713-06-6)

InChI

InChI=1S/C21H30O3/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12-10-18(23)24-19(12)21/h12-13,15-17,19H,3-11H2,1-2H3

InChI Key

QLIYDRBKFUETLS-UHFFFAOYSA-N

Formula

C21H30O3

SMILES

CC12CCC(=O)CC1CCC1C2CCC2(C)C1CC1CC(=O)OC12

Molecular Weight¹

330.46

CAS

104713-06-6

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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 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	[340.73; 1048.64]	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			-3.03100e+02
Coefficient B			3.00574e+00
Coefficient C			-2.64080e-03
Coefficient D			9.86800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	340.73	J/mol×K	273.00	Calculated Property
Cp,gas	473.44	J/mol×K	353.78	Calculated Property
Cp,gas	585.35	J/mol×K	434.56	Calculated Property
Cp,gas	679.59	J/mol×K	515.33	Calculated Property
Cp,gas	759.28	J/mol×K	596.11	Calculated Property
Cp,gas	827.54	J/mol×K	676.89	Calculated Property
Cp,gas	887.48	J/mol×K	757.67	Calculated Property
Cp,gas	942.23	J/mol×K	838.44	Calculated Property
Cp,gas	994.91	J/mol×K	919.22	Calculated Property
Cp,gas	1048.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, (17beta-hydroxy-3-oxo-5beta-androstan-16-beta-yl)-, lactone.

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.
These property values are available through the Cheméo API. A free account gives you an access key.