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-/m0/s1

InChI Key

NGUMVGJAUDODIR-FUQKTWFESA-N

Formula

C27H28F12O10

SMILES

CC1=CCCC(C)(C)C1/C=C/C(C)O[C@H]1O[C@@H](COC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F

Molecular Weight¹

740.49

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	79.87	kJ/mol	Joback Calculated Property
logPoct/wat	5.583		Crippen Calculated Property
McVol	423.710	ml/mol	McGowan Calculated Property
Inp	[2127.00; 2140.00]
Inp	2127.00		NIST
Inp	2140.00		NIST
Inp	2127.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1562.60; 1653.05]	J/mol×K	[1101.78; 1379.16]
Cp,gas	1562.60	J/mol×K	1101.78	Joback Calculated Property
Cp,gas	1579.41	J/mol×K	1148.01	Joback Calculated Property
Cp,gas	1595.07	J/mol×K	1194.24	Joback Calculated Property
Cp,gas	1609.93	J/mol×K	1240.47	Joback Calculated Property
Cp,gas	1624.32	J/mol×K	1286.70	Joback Calculated Property
Cp,gas	1638.58	J/mol×K	1332.93	Joback Calculated Property
Cp,gas	1653.05	J/mol×K	1379.16	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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