Chemical Properties of 3-Oxo-«alpha»-ionol, Gly, TFA

InChI

InChI=1S/C27H28F12O10/c1-11-6-5-9-23(3,4)13(11)8-7-12(2)45-18-17(49-22(43)27(37,38)39)16(48-21(42)26(34,35)36)15(47-20(41)25(31,32)33)14(46-18)10-44-19(40)24(28,29)30/h6-8,12-18H,5,9-10H2,1-4H3/b8-7+/t12?,13?,14-,15-,16+,17-,18-/m1/s1

InChI Key

NGUMVGJAUDODIR-FUQKTWFESA-N

Formula

C27H28F12O10

SMILES

CC1=CCCC(C)(C)C1C=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

740.49

• 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	0.8637		Relay (1.0) Calculated Property
ΔfG°	-3173.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-4168.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	73.54	kJ/mol	Joback Calculated Property
ΔvapH°	130.57	kJ/mol	Relay (1.0) Calculated Property
IE	9.48	eV	Relay (1.0) Calculated Property
log10WS	-7.33		Relay (1.0) Calculated Property
logPoct/wat	5.583		Crippen Calculated Property
McVol	423.710	ml/mol	McGowan Calculated Property
Pc	713.01	kPa	Joback Calculated Property
Inp	[2127.00; 2140.00]
Inp	2127.00		NIST
Inp	2140.00		NIST
Inp	2127.00		NIST
Tboil	650.07	K	Relay (1.0) Calculated Property
Tc	807.29	K	Relay (1.0) Calculated Property
Tfus	385.36	K	Relay (1.0) Calculated Property
Vc	1.541	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1597.03; 1723.32]	J/mol×K	[1173.86; 1484.05]
Cp,gas	1597.03	J/mol×K	1173.86	Joback Calculated Property
Cp,gas	1617.81	J/mol×K	1225.56	Joback Calculated Property
Cp,gas	1638.10	J/mol×K	1277.26	Joback Calculated Property
Cp,gas	1658.34	J/mol×K	1328.96	Joback Calculated Property
Cp,gas	1678.99	J/mol×K	1380.66	Joback Calculated Property
Cp,gas	1700.50	J/mol×K	1432.36	Joback Calculated Property
Cp,gas	1723.32	J/mol×K	1484.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Oxo-«alpha»-ionol, Gly, TFA.

Sources

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

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