Chemical Properties of Androstane-17beta-carboxylic acid,5alpha,6beta-dichloro-3-hydroxy-, acetate (CAS 116405-12-0)

InChI

InChI=1S/C22H32Cl2O4/c1-12(25)28-13-6-9-21(3)16-7-8-20(2)15(4-5-17(20)19(26)27)14(16)10-18(23)22(21,24)11-13/h13-18H,4-11H2,1-3H3,(H,26,27)

InChI Key

QQUMOUYAMOTHCF-UHFFFAOYSA-N

Formula

C22H32Cl2O4

SMILES

CC(=O)OC1CCC2(C)C3CCC4(C)C(C(=O)O)CCC4C3CC(Cl)C2(Cl)C1

Molecular Weight¹

431.39

CAS

116405-12-0

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1178.70; 1437.36]	J/mol×K	[1007.23; 1257.65]
Cp,gas	1178.70	J/mol×K	1007.23	Joback Calculated Property
Cp,gas	1213.55	J/mol×K	1048.97	Joback Calculated Property
Cp,gas	1250.99	J/mol×K	1090.70	Joback Calculated Property
Cp,gas	1291.54	J/mol×K	1132.44	Joback Calculated Property
Cp,gas	1335.76	J/mol×K	1174.18	Joback Calculated Property
Cp,gas	1384.19	J/mol×K	1215.92	Joback Calculated Property
Cp,gas	1437.36	J/mol×K	1257.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to Androstane-17beta-carboxylic acid,5alpha,6beta-dichloro-3-hydroxy-, acetate.

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

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