Chemical Properties of Dihydrocapsaicin, O-heptafluorobutyryl-

InChI

InChI=1S/C22H28F7NO4/c1-14(2)8-6-4-5-7-9-18(31)30-13-15-10-11-16(17(12-15)33-3)34-19(32)20(23,24)21(25,26)22(27,28)29/h10-12,14H,4-9,13H2,1-3H3,(H,30,31)

InChI Key

XMFLKZAAVZSFNM-UHFFFAOYSA-N

Formula

C22H28F7NO4

SMILES

COc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

503.45

• 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

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[521.58; 1136.68]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.17700e+00
Coefficient B			2.29206e+00
Coefficient C			-1.52782e-03
Coefficient D			3.70260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	521.58	J/mol×K	273.00	Calculated Property
Cp,gas	638.23	J/mol×K	353.78	Calculated Property
Cp,gas	740.08	J/mol×K	434.56	Calculated Property
Cp,gas	828.28	J/mol×K	515.33	Calculated Property
Cp,gas	904.02	J/mol×K	596.11	Calculated Property
Cp,gas	968.46	J/mol×K	676.89	Calculated Property
Cp,gas	1022.78	J/mol×K	757.67	Calculated Property
Cp,gas	1068.14	J/mol×K	838.44	Calculated Property
Cp,gas	1105.71	J/mol×K	919.22	Calculated Property
Cp,gas	1136.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Dihydrocapsaicin, O-heptafluorobutyryl-.

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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