Chemical Properties of (S)-Linalol rutinoside, TFA

InChI

InChI=1S/C34H32F18O16/c1-6-28(5,9-7-8-11(2)3)68-21-19(67-27(58)34(50,51)52)17(65-25(56)32(44,45)46)15(63-23(54)30(38,39)40)13(61-21)10-59-20-18(66-26(57)33(47,48)49)16(64-24(55)31(41,42)43)14(12(4)60-20)62-22(53)29(35,36)37/h6,8,12-21H,1,7,9-10H2,2-5H3/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21-,28?/m1/s1

InChI Key

GMMCRRIKSGFQIA-AYVOIJCJSA-N

Formula

C34H32F18O16

SMILES

C=CC(C)(CCC=C(C)C)OC1OC(COC2OC(C)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=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

1038.58

• 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°	-4890.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-6154.78	kJ/mol	Joback Calculated Property
ΔfusH°	112.26	kJ/mol	Joback Calculated Property
ΔvapH°	134.03	kJ/mol	Joback Calculated Property
log10WS	-9.27		Crippen Calculated Property
logPoct/wat	6.025		Crippen Calculated Property
McVol	559.580	ml/mol	McGowan Calculated Property
Pc	454.63	kPa	Joback Calculated Property
Inp	[2124.00; 2130.00]
Inp	2124.00		NIST
Inp	2130.00		NIST
Tboil	1500.51	K	Joback Calculated Property
Tc	2374.90	K	Joback Calculated Property
Tfus	991.10	K	Joback Calculated Property
Vc	2.228	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1511.24; 2007.14]	J/mol×K	[1500.51; 2374.90]
Cp,gas	2007.14	J/mol×K	1500.51	Joback Calculated Property
Cp,gas	1946.13	J/mol×K	1646.24	Joback Calculated Property
Cp,gas	1867.85	J/mol×K	1791.97	Joback Calculated Property
Cp,gas	1778.77	J/mol×K	1937.71	Joback Calculated Property
Cp,gas	1685.33	J/mol×K	2083.44	Joback Calculated Property
Cp,gas	1594.01	J/mol×K	2229.17	Joback Calculated Property
Cp,gas	1511.24	J/mol×K	2374.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to (S)-Linalol rutinoside, TFA.

Sources

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

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