Chemical Properties of Vomifoliol 1A, Gly, TFA

InChI

InChI=1S/C27H26F12O12/c1-10-7-12(40)8-22(3,4)23(10,45)6-5-11(2)47-17-16(51-21(44)27(37,38)39)15(50-20(43)26(34,35)36)14(49-19(42)25(31,32)33)13(48-17)9-46-18(41)24(28,29)30/h5-7,11,13-17,45H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,23+/m0/s1

InChI Key

RLAMSVSKZSJPFN-RNPOMOAQSA-N

Formula

C27H26F12O12

SMILES

CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)OC1OC(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

770.47

• 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°	-3438.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-4326.61	kJ/mol	Joback Calculated Property
ΔfusH°	70.84	kJ/mol	Joback Calculated Property
ΔvapH°	122.71	kJ/mol	Joback Calculated Property
log10WS	-6.48		Crippen Calculated Property
logPoct/wat	3.877		Crippen Calculated Property
McVol	431.150	ml/mol	McGowan Calculated Property
Pc	783.31	kPa	Joback Calculated Property
Inp	[2215.00; 2239.00]
Inp	2215.00		NIST
Inp	2239.00		NIST
Inp	2215.00		NIST
Tboil	1334.10	K	Joback Calculated Property
Tc	1763.09	K	Joback Calculated Property
Tfus	911.85	K	Joback Calculated Property
Vc	1.698	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1757.13; 2234.24]	J/mol×K	[1334.10; 1763.09]
Cp,gas	1757.13	J/mol×K	1334.10	Joback Calculated Property
Cp,gas	1813.20	J/mol×K	1405.60	Joback Calculated Property
Cp,gas	1876.47	J/mol×K	1477.10	Joback Calculated Property
Cp,gas	1948.58	J/mol×K	1548.59	Joback Calculated Property
Cp,gas	2031.16	J/mol×K	1620.09	Joback Calculated Property
Cp,gas	2125.84	J/mol×K	1691.59	Joback Calculated Property
Cp,gas	2234.24	J/mol×K	1763.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Vomifoliol 1A, Gly, TFA.

Sources

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

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