Chemical Properties of 16«alpha»,17-dihydroxy-16,17-dihydroGA4-17-O-«beta»-D-glucopyranoside, permethylated

InChI

InChI=1S/C32H50O12/c1-29-20(36-3)11-12-32(44-28(29)34)19-10-9-17-13-30(19,21(25(29)32)26(33)40-7)15-31(17,41-8)16-42-27-24(39-6)23(38-5)22(37-4)18(43-27)14-35-2/h17-25,27H,9-16H2,1-8H3/t17?,18-,19-,20+,21-,22-,23+,24-,25-,27-,29-,30-,31+,32-/m1/s1

InChI Key

DYZOPYIERZRHQX-QULGNCHQSA-N

Formula

C32H50O12

SMILES

COCC1OC(OCC2(OC)CC34CC2CCC3C23CCC(OC)C(C)(C(=O)O2)C3C4C(=O)OC)C(OC)C(OC)C1OC

Molecular Weight¹

626.73

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9285		Relay (1.0) Calculated Property
ΔfG°	-824.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-1919.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.89	kJ/mol	Joback Calculated Property
ΔvapH°	153.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
log10WS	-3.20		Relay (1.0) Calculated Property
logPoct/wat	2.141		Crippen Calculated Property
McVol	458.420	ml/mol	McGowan Calculated Property
Pc	804.79	kPa	Joback Calculated Property
Inp	[3775.00; 3780.00]
Inp	3775.00		NIST
Inp	3780.00		NIST
Inp	3775.00		NIST
Tboil	792.69	K	Relay (1.0) Calculated Property
Tc	1119.83	K	Relay (1.0) Calculated Property
Tfus	396.12	K	Relay (1.0) Calculated Property
Vc	1.743	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[2234.19; 2923.02]	J/mol×K	[1311.90; 1621.26]
Cp,gas	2234.19	J/mol×K	1311.90	Joback Calculated Property
Cp,gas	2324.27	J/mol×K	1363.46	Joback Calculated Property
Cp,gas	2422.92	J/mol×K	1415.02	Joback Calculated Property
Cp,gas	2531.13	J/mol×K	1466.58	Joback Calculated Property
Cp,gas	2649.89	J/mol×K	1518.14	Joback Calculated Property
Cp,gas	2780.19	J/mol×K	1569.70	Joback Calculated Property
Cp,gas	2923.02	J/mol×K	1621.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to 16«alpha»,17-dihydroxy-16,17-dihydroGA4-17-O-«beta»-D-glucopyranoside, permethylated.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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