Chemical Properties of «alpha»-Terpineol, 6-O-(«alpha»-arabinofuranosyl)-«beta»-D-glucopyranoside, TFA

InChI

InChI=1S/C34H27F21O18/c1-8-4-5-9(6-10(8)64-17-14(68-23(59)31(44,45)46)12(66-21(57)29(38,39)40)11(65-17)7-63-20(56)28(35,36)37)27(2,3)73-19-16(70-25(61)33(50,51)52)13(67-22(58)30(41,42)43)15(69-24(60)32(47,48)49)18(71-19)72-26(62)34(53,54)55/h4,9-19H,5-7H2,1-3H3/t9?,10?,11-,12-,13-,14+,15-,16+,17+,18+,19-/m0/s1

InChI Key

QFCQZRLAHCHDOF-BTFPHHTRSA-N

Formula

C34H27F21O18

SMILES

CC1=CCC(C(C)(C)OC2OC(OC(=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)CC1OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F

Molecular Weight¹

1122.53

• 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	1.2462		Relay (1.0) Calculated Property
ΔfG°	-5808.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-7240.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	114.03	kJ/mol	Joback Calculated Property
ΔvapH°	167.34	kJ/mol	Relay (1.0) Calculated Property
IE	10.68	eV	Relay (1.0) Calculated Property
log10WS	-9.89		Relay (1.0) Calculated Property
logPoct/wat	5.512		Crippen Calculated Property
McVol	565.770	ml/mol	McGowan Calculated Property
Pc	460.89	kPa	Joback Calculated Property
Inp	[2334.00; 2345.00]
Inp	2334.00		NIST
Inp	2345.00		NIST
Tboil	720.09	K	Relay (1.0) Calculated Property
Tc	884.29	K	Relay (1.0) Calculated Property
Tfus	413.12	K	Relay (1.0) Calculated Property
Vc	2.142	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[953.48; 1946.42]	J/mol×K	[1590.08; 2706.70]
Cp,gas	1946.42	J/mol×K	1590.08	Joback Calculated Property
Cp,gas	1812.33	J/mol×K	1776.18	Joback Calculated Property
Cp,gas	1648.94	J/mol×K	1962.29	Joback Calculated Property
Cp,gas	1468.80	J/mol×K	2148.39	Joback Calculated Property
Cp,gas	1284.47	J/mol×K	2334.49	Joback Calculated Property
Cp,gas	1108.51	J/mol×K	2520.60	Joback Calculated Property
Cp,gas	953.48	J/mol×K	2706.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Terpineol, 6-O-(«alpha»-arabinofuranosyl)-«beta»-D-glucopyranoside, TFA.

Sources

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

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