Chemical Properties of Diosgenin (CAS 512-04-9)

InChI

InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16?,17?,19-,20?,21?,22?,23?,24?,25?,26?,27?/m1/s1

InChI Key

WQLVFSAGQJTQCK-ICPPQKBESA-N

Formula

C27H42O3

SMILES

CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C

Molecular Weight¹

414.62

CAS

512-04-9

Other Names

• (20R,25R)-spirost-5-en-3«beta»-ol
• (25R)-Spirost-5-en-3beta-ol
• (25R)-Spirost-5-en-3«beta»-ol
• (3.beta.,25R)-spirost-5-en-3-ol
• 22«alpha»-Spirost-5-en-3«beta»-ol
• 25D-Spirost-5-en-3beta-ol
• 25D-spirost-5-en-3«beta»-ol
• NSC 33396
• Nitogenin
• SP 37
• Spiro(8H-naphth(2',1':4,5)-indeno(2,1-b)furan-8,2'-(2H)-pyran)-2-ol, 1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-eicosahydro-4a,5',6a,7-tetramethyl-
• Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran], spirost-5-en-3-ol deriv.
• Spirost-5-en-3-ol, (3beta,25R)-
• Spirost-5-en-3-ol, (3«beta»,25R)-
• Spirost-5-en-3beta-ol, (25R)-
• Spirost-5-en-3«beta»-ol, (25R)-

• 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°	47.14	kJ/mol	Joback Calculated Property
ΔvapH°	149.28	kJ/mol	Relay (1.0) Calculated Property
log10WS	[-7.32; -2.62]
log10WS	-5.37		Aq. Solubility Prediction
log10WS	-7.32		Estimated Solubility
log10WS	-2.62		Rytting (2005)
logPoct/wat	5.714		Crippen Calculated Property
McVol	339.440	ml/mol	McGowan Calculated Property
Inp	[3220.00; 3220.00]
Inp	3220.00		NIST
Inp	3220.00		NIST
Tboil	716.97	K	Relay (1.0) Calculated Property
Tfus	[474.40; 480.24]	K
Tfus	480.24	K	Application of the NRTL method to correlate solubility of diosgenin
Tfus	474.40	K	Experimental solubility of diosgenin and estriol in various solvents between T = (293.2-328.2) K
Tfus	478.65	K	Aq. Solubility Prediction

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1396.58; 1692.03]	J/mol×K	[1015.28; 1258.30]
Cp,gas	1396.58	J/mol×K	1015.28	Joback Calculated Property
Cp,gas	1437.23	J/mol×K	1055.78	Joback Calculated Property
Cp,gas	1480.56	J/mol×K	1096.29	Joback Calculated Property
Cp,gas	1527.14	J/mol×K	1136.79	Joback Calculated Property
Cp,gas	1577.54	J/mol×K	1177.29	Joback Calculated Property
Cp,gas	1632.31	J/mol×K	1217.80	Joback Calculated Property
Cp,gas	1692.03	J/mol×K	1258.30	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diosgenin.

Mixtures

• Diosgenin + Methyl Alcohol
• Diosgenin + Ethanol
• Diosgenin + 2-Propanol
• Diosgenin + Acetone
• Diosgenin + Ethyl Acetate
• Diosgenin + Acetic acid, propyl ester
• 1-Propanol + Diosgenin
• Diosgenin + 1-Butanol
• Diosgenin + 1-Propanol, 2-methyl-
• 2-Propanol, 2-methyl- + Diosgenin
• Diosgenin + 1-Pentanol
• Diosgenin + Monoethanolamine
• Diosgenin + Acetonitrile
• Diosgenin + Dodecane
• Diosgenin + Formamide, N,N-dimethyl-
• Diosgenin + Octane
• Diosgenin + Water
• Diosgenin + 1-Octanol
• Diosgenin + N-Formylmorpholine
• Diosgenin + Hexadecane

Find more mixtures with Diosgenin.

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
• Solubility of diosgenin in different solvents
• Determination and correlation of the solubility for diosgenin in alcohols solvents
• Application of the NRTL method to correlate solubility of diosgenin
• Experimental solubility for betulin and estrone in various solvents within the temperature range T = (293.2 to 328.2) K
• Experimental solubility of diosgenin and estriol in various solvents between T = (293.2-328.2) K
• Solubility of diosgenin in several imidazolium-based ionic liquids
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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