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

InChI

InChI=1S/C20H20F12O10/c1-2-3-4-5-6-37-12-11(42-16(36)20(30,31)32)10(41-15(35)19(27,28)29)9(40-14(34)18(24,25)26)8(39-12)7-38-13(33)17(21,22)23/h8-12H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1

InChI Key

WIBWLTPJESIJNR-RMPHRYRLSA-N

Formula

C20H20F12O10

SMILES

CCCCCCOC1OC(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

Molecular Weight¹

648.35

Other Names

• Hexanol, Gly, TFA

• 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°	-3342.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-4114.91	kJ/mol	Joback Calculated Property
ΔfusH°	71.29	kJ/mol	Joback Calculated Property
ΔvapH°	87.86	kJ/mol	Joback Calculated Property
log10WS	-5.42		Crippen Calculated Property
logPoct/wat	3.836		Crippen Calculated Property
McVol	344.540	ml/mol	McGowan Calculated Property
Pc	880.00	kPa	Joback Calculated Property
Inp	[1632.00; 1640.00]
Inp	1632.00		NIST
Inp	1640.00		NIST
Inp	1632.00		NIST
Inp	1640.00		NIST
Inp	1632.00		NIST
Tboil	990.72	K	Joback Calculated Property
Tc	1231.77	K	Joback Calculated Property
Tfus	659.78	K	Joback Calculated Property
Vc	1.391	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1218.98; 1252.80]	J/mol×K	[990.72; 1231.77]
Cp,gas	1218.98	J/mol×K	990.72	Joback Calculated Property
Cp,gas	1229.82	J/mol×K	1030.89	Joback Calculated Property
Cp,gas	1238.49	J/mol×K	1071.07	Joback Calculated Property
Cp,gas	1245.07	J/mol×K	1111.24	Joback Calculated Property
Cp,gas	1249.60	J/mol×K	1151.42	Joback Calculated Property
Cp,gas	1252.16	J/mol×K	1191.59	Joback Calculated Property
Cp,gas	1252.80	J/mol×K	1231.77	Joback Calculated Property

Similar Compounds

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

Sources

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

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