Chemical Properties of «beta»-phenylethyl 6- O-(«beta»-D-apiofuranosyl)-«beta»-D-glucopyranoside, TFA

InChI

InChI=1S/C31H22F18O16/c32-26(33,34)19(50)59-10-25(65-24(55)31(47,48)49)9-58-18(16(25)64-23(54)30(44,45)46)57-8-12-13(61-20(51)27(35,36)37)14(62-21(52)28(38,39)40)15(63-22(53)29(41,42)43)17(60-12)56-7-6-11-4-2-1-3-5-11/h1-5,12-18H,6-10H2/t12-,13-,14+,15-,16+,17-,18-,25?/m0/s1

InChI Key

BCADYELELJDYHQ-DSTUDXICSA-N

Formula

C31H22F18O16

SMILES

O=C(OCC1(OC(=O)C(F)(F)F)COC(OCC2OC(OCCc3ccccc3)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C(F)(F)F

Molecular Weight¹

992.47

• 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	1.2686		Relay (1.0) Calculated Property
ΔfG°	-4943.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-6135.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	102.00	kJ/mol	Joback Calculated Property
ΔvapH°	166.13	kJ/mol	Relay (1.0) Calculated Property
IE	10.48	eV	Relay (1.0) Calculated Property
log10WS	-8.55		Relay (1.0) Calculated Property
logPoct/wat	4.190		Crippen Calculated Property
McVol	502.150	ml/mol	McGowan Calculated Property
Pc	594.01	kPa	Joback Calculated Property
Inp	[2167.00; 2167.00]
Inp	2167.00		NIST
Inp	2167.00		NIST
Tboil	739.65	K	Relay (1.0) Calculated Property
Tc	902.86	K	Relay (1.0) Calculated Property
Tfus	387.72	K	Relay (1.0) Calculated Property
Vc	1.907	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1920.67; 2375.67]	J/mol×K	[1466.37; 2156.72]
Cp,gas	1920.67	J/mol×K	1466.37	Joback Calculated Property
Cp,gas	1954.46	J/mol×K	1581.43	Joback Calculated Property
Cp,gas	1997.96	J/mol×K	1696.49	Joback Calculated Property
Cp,gas	2056.50	J/mol×K	1811.55	Joback Calculated Property
Cp,gas	2135.41	J/mol×K	1926.61	Joback Calculated Property
Cp,gas	2240.02	J/mol×K	2041.66	Joback Calculated Property
Cp,gas	2375.67	J/mol×K	2156.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-phenylethyl 6- O-(«beta»-D-apiofuranosyl)-«beta»-D-glucopyranoside, TFA.

Sources

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

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