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

• 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°	-4943.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-6018.36	kJ/mol	Joback Calculated Property
ΔfusH°	102.00	kJ/mol	Joback Calculated Property
ΔvapH°	130.85	kJ/mol	Joback Calculated Property
log10WS	-7.08		Crippen 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	1466.37	K	Joback Calculated Property
Tc	2156.72	K	Joback Calculated Property
Tfus	1037.99	K	Joback Calculated Property
Vc	2.010	m3/kmol	Joback 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.