Chemical Properties of Allopregnane-7«alpha»,11«alpha»-diol-3,20-dione

InChI

InChI=1S/C21H32O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h12,14-19,24-25H,4-10H2,1-3H3/t12-,14-,15?,16-,17-,18?,19?,20+,21-/m0/s1

InChI Key

OUDYGQOKBCRPKZ-DOCSSMEGSA-N

Formula

C21H32O4

SMILES

CC(=O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3C(O)CC12C

Molecular Weight¹

348.48

• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.23	kJ/mol	Joback Calculated Property
logPoct/wat	2.745		Crippen Calculated Property
McVol	278.190	ml/mol	McGowan Calculated Property
Inp	[2613.00; 2613.00]
Inp	2613.00		NIST
Inp	2613.00		NIST
Inp	2613.00		NIST
Tfus	464.40	K	Relay (1.0) Calculated Property

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, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[368.51; 1104.03]	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			-2.58690e+02
Coefficient B			2.87746e+00
Coefficient C			-2.35370e-03
Coefficient D			8.38960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	368.51	J/mol×K	273.00	Calculated Property
Cp,gas	501.85	J/mol×K	353.78	Calculated Property
Cp,gas	616.10	J/mol×K	434.56	Calculated Property
Cp,gas	713.91	J/mol×K	515.33	Calculated Property
Cp,gas	797.93	J/mol×K	596.11	Calculated Property
Cp,gas	870.81	J/mol×K	676.89	Calculated Property
Cp,gas	935.21	J/mol×K	757.67	Calculated Property
Cp,gas	993.77	J/mol×K	838.44	Calculated Property
Cp,gas	1049.16	J/mol×K	919.22	Calculated Property
Cp,gas	1104.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Allopregnane-7«alpha»,11«alpha»-diol-3,20-dione.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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