Chemical Properties of geranyl 6- O-(«alpha»-L-rhamonopyranosyl)-«beta»-D-glucopyranoside, TFA

InChI

InChI=1S/C34H32F18O16/c1-11(2)6-5-7-12(3)8-9-59-21-20(68-28(58)34(50,51)52)18(66-26(56)32(44,45)46)16(64-24(54)30(38,39)40)14(62-21)10-60-22-19(67-27(57)33(47,48)49)17(65-25(55)31(41,42)43)15(13(4)61-22)63-23(53)29(35,36)37/h6,8,13-22H,5,7,9-10H2,1-4H3/b12-8+/t13-,14?,15-,16+,17+,18-,19+,20-,21+,22+/m1/s1

InChI Key

KRKOLWZUQOBRQW-LKVZFRRBSA-N

Formula

C34H32F18O16

SMILES

CC(C)=CCCC(C)=CCOC1OC(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

Other Names

• Geraniol, Rut, 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°	-4909.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-6164.03	kJ/mol	Joback Calculated Property
ΔfusH°	119.85	kJ/mol	Joback Calculated Property
ΔvapH°	136.03	kJ/mol	Joback Calculated Property
log10WS	-9.16		Crippen Calculated Property
logPoct/wat	6.027		Crippen Calculated Property
McVol	559.580	ml/mol	McGowan Calculated Property
Pc	453.85	kPa	Joback Calculated Property
Inp	[2205.00; 2219.00]
Inp	2205.00		NIST
Inp	2205.00		NIST
Inp	2219.00		NIST
Inp	2205.00		NIST
Tboil	1511.10	K	Joback Calculated Property
Tc	2434.03	K	Joback Calculated Property
Tfus	971.40	K	Joback Calculated Property
Vc	2.240	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1351.23; 1996.83]	J/mol×K	[1511.10; 2434.03]
Cp,gas	1996.83	J/mol×K	1511.10	Joback Calculated Property
Cp,gas	1923.46	J/mol×K	1664.92	Joback Calculated Property
Cp,gas	1827.45	J/mol×K	1818.74	Joback Calculated Property
Cp,gas	1715.50	J/mol×K	1972.56	Joback Calculated Property
Cp,gas	1594.34	J/mol×K	2126.38	Joback Calculated Property
Cp,gas	1470.68	J/mol×K	2280.21	Joback Calculated Property
Cp,gas	1351.23	J/mol×K	2434.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to geranyl 6- O-(«alpha»-L-rhamonopyranosyl)-«beta»-D-glucopyranoside, TFA.

Sources

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

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