Chemical Properties of Vomifolyl «beta»-D-glucopyranoside, TFA

InChI

InChI=1S/C29H25F15O13/c1-10-7-12(45)8-23(3,4)24(10,57-22(50)29(42,43)44)6-5-11(2)52-17-16(56-21(49)28(39,40)41)15(55-20(48)27(36,37)38)14(54-19(47)26(33,34)35)13(53-17)9-51-18(46)25(30,31)32/h5-7,11,13-17H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,24-/m0/s1

InChI Key

MIHGVFQWWLBUMI-PUBIYBJKSA-N

Formula

C29H25F15O13

SMILES

CC1=CC(=O)CC(C)(C)C1(C=CC(C)OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)OC(=O)C(F)(F)F

Molecular Weight¹

866.48

• 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).
• 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
ΔfG°	-4100.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-5057.54	kJ/mol	Joback Calculated Property
ΔfusH°	76.55	kJ/mol	Joback Calculated Property
ΔvapH°	115.89	kJ/mol	Joback Calculated Property
log10WS	-7.58		Crippen Calculated Property
logPoct/wat	4.990		Crippen Calculated Property
McVol	466.210	ml/mol	McGowan Calculated Property
Pc	648.45	kPa	Joback Calculated Property
Inp	[2200.00; 2200.00]
Inp	2200.00		NIST
Inp	2200.00		NIST
Tboil	1358.55	K	Joback Calculated Property
Tc	1820.86	K	Joback Calculated Property
Tfus	949.92	K	Joback Calculated Property
Vc	1.857	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1886.41; 2435.99]	J/mol×K	[1358.55; 1820.86]
Cp,gas	1886.41	J/mol×K	1358.55	Joback Calculated Property
Cp,gas	1948.01	J/mol×K	1435.60	Joback Calculated Property
Cp,gas	2018.74	J/mol×K	1512.65	Joback Calculated Property
Cp,gas	2100.76	J/mol×K	1589.71	Joback Calculated Property
Cp,gas	2196.21	J/mol×K	1666.76	Joback Calculated Property
Cp,gas	2307.24	J/mol×K	1743.81	Joback Calculated Property
Cp,gas	2435.99	J/mol×K	1820.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to Vomifolyl «beta»-D-glucopyranoside, TFA.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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