Chemical Properties of Prednisolone Acetate (CAS 52-21-1)

InChI

InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23+/m1/s1

InChI Key

LRJOMUJRLNCICJ-RJNDBBCYSA-N

Formula

C23H30O6

SMILES

CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C

Molecular Weight¹

402.48

CAS

52-21-1

Other Names

• (11«beta»)-21-(Acetyloxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione
• 1,4-Pregnadiene-3,20-dione, 11beta,17alpha,21-trihydroxy-, 21-acetate
• 1,4-Pregnadiene-3,20-dione, 11beta,17alpha,21-trihydroxy-, acetate
• 11«beta»,17«alpha»,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate
• Ak-Tate
• Cormalone
• Cortipred
• Delcort-E
• Deltilen
• Durapred
• Econopred
• Hydroprednisone acetate
• Inflanefran
• Meticortelone acetate
• Meticotelone acetate
• NSC 10966
• Nisolone
• Pred Forte
• Pred Forte TM
• Pred Mild
• Predalone 50
• Prediacortine
• Predicort
• Prednelan-N
• Prednidoren
• Prednisolone 21-acetate
• Predonine injection
• Pregna-1,4-diene-3,20-dione, 11«beta»,17,21-trihydroxy-, 21-acetate
• Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11«beta»)-
• Prenema
• Pricortin
• Sterane
• Supercortyl

• 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).
• 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

Property	Value	Unit	Source
ΔfusH°	35.81	kJ/mol	Joback Calculated Property
log10WS	[-4.37; -4.37]
log10WS	-4.37		Aq. Solubility Prediction
log10WS	-4.37		Estimated Solubility
logPoct/wat	2.128		Crippen Calculated Property
McVol	305.210	ml/mol	McGowan Calculated Property
Tfus	487.44	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 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	[1273.90; 1623.21]	J/mol×K	[1146.30; 1403.40]
Cp,gas	1273.90	J/mol×K	1146.30	Joback Calculated Property
Cp,gas	1319.57	J/mol×K	1189.15	Joback Calculated Property
Cp,gas	1369.55	J/mol×K	1232.00	Joback Calculated Property
Cp,gas	1424.36	J/mol×K	1274.85	Joback Calculated Property
Cp,gas	1484.55	J/mol×K	1317.70	Joback Calculated Property
Cp,gas	1550.66	J/mol×K	1360.55	Joback Calculated Property
Cp,gas	1623.21	J/mol×K	1403.40	Joback Calculated Property
ΔfusH	[38.67; 42.30]	kJ/mol	[511.00; 515.00]
ΔfusH	38.67	kJ/mol	511.00	NIST
ΔfusH	42.30	kJ/mol	515.00	NIST

Similar Compounds

Find more compounds similar to Prednisolone 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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.