Chemical Properties of Glycyrrhizin

InChI

InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19?,21?,22?,23-,24-,25-,26-,27+,28-,29-,30+,31?,34-,35+,38+,39-,40-,41-,42+/m0/s1

InChI Key

LPLVUJXQOOQHMX-QNEPSFRFSA-N

Formula

C42H62O16

SMILES

CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1

Molecular Weight¹

822.94

Other Names

• (2S,3S,4S,5R,6R)-6-(((2R,3R,4S,5S,6S)-6-carboxy-2-(((6aR,6bR,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

• 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[845.99; 2364.51]	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			-4.91890e+02
Coefficient B			6.23854e+00
Coefficient C			-5.47084e-03
Coefficient D			2.08870e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	845.99	J/mol×K	273.00	Calculated Property
Cp,gas	1122.93	J/mol×K	353.78	Calculated Property
Cp,gas	1357.40	J/mol×K	434.56	Calculated Property
Cp,gas	1556.01	J/mol×K	515.33	Calculated Property
Cp,gas	1725.36	J/mol×K	596.11	Calculated Property
Cp,gas	1872.07	J/mol×K	676.89	Calculated Property
Cp,gas	2002.73	J/mol×K	757.67	Calculated Property
Cp,gas	2123.95	J/mol×K	838.44	Calculated Property
Cp,gas	2242.35	J/mol×K	919.22	Calculated Property
Cp,gas	2364.51	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glycyrrhizin.

Mixtures

• Carbon dioxide + Glycyrrhizin
• Carbon dioxide + Ethanol + Glycyrrhizin

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
• Solubility of Glycyrrhizin in supercritical carbon dioxide with and without cosolvent
• Joback Method
• McGowan Method

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