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

InChI

InChI=1S/C20H14F12O12/c1-4-7(33)8(5(2)39-4)41-12-11(44-16(37)20(30,31)32)10(43-15(36)19(27,28)29)9(42-14(35)18(24,25)26)6(40-12)3-38-13(34)17(21,22)23/h4,6,9-12H,3H2,1-2H3/t4?,6-,9-,10+,11-,12+/m0/s1

InChI Key

RTCLBMVJHDXPSV-MFLTXKOCSA-N

Formula

C20H14F12O12

SMILES

CC1=C(OC2OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=O)C(F)(F)F)C(=O)C(C)O1

Molecular Weight¹

674.30

• 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°	-3503.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-4289.29	kJ/mol	Joback Calculated Property
ΔfusH°	73.16	kJ/mol	Joback Calculated Property
ΔvapH°	98.49	kJ/mol	Joback Calculated Property
log10WS	-4.64		Crippen Calculated Property
logPoct/wat	2.475		Crippen Calculated Property
McVol	336.820	ml/mol	McGowan Calculated Property
Pc	1002.08	kPa	Joback Calculated Property
Inp	[1668.00; 1672.00]
Inp	1668.00		NIST
Inp	1672.00		NIST
Inp	1672.00		NIST
Tboil	1109.89	K	Joback Calculated Property
Tc	1379.40	K	Joback Calculated Property
Tfus	791.27	K	Joback Calculated Property
Vc	1.347	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1165.56; 1204.73]	J/mol×K	[1109.89; 1379.40]
Cp,gas	1203.23	J/mol×K	1109.89	Joback Calculated Property
Cp,gas	1204.73	J/mol×K	1154.81	Joback Calculated Property
Cp,gas	1203.09	J/mol×K	1199.73	Joback Calculated Property
Cp,gas	1198.34	J/mol×K	1244.64	Joback Calculated Property
Cp,gas	1190.49	J/mol×K	1289.56	Joback Calculated Property
Cp,gas	1179.55	J/mol×K	1334.48	Joback Calculated Property
Cp,gas	1165.56	J/mol×K	1379.40	Joback Calculated Property

Similar Compounds

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

Sources

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

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