Chemical Properties of Coniferyl alcohol, bis(heptafluorobutyrate)

InChI

InChI=1S/C18H10F14O5/c1-35-10-7-8(3-2-6-36-11(33)13(19,20)15(23,24)17(27,28)29)4-5-9(10)37-12(34)14(21,22)16(25,26)18(30,31)32/h2-5,7H,6H2,1H3/b3-2+

InChI Key

SEPCGRZKBLLNAP-NSCUHMNNSA-N

Formula

C18H10F14O5

SMILES

COc1cc(/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

572.25

• 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°	44.40	kJ/mol	Joback Calculated Property
logPoct/wat	5.823		Crippen Calculated Property
McVol	281.950	ml/mol	McGowan Calculated Property
Inp	[1704.00; 1704.00]
Inp	1704.00		NIST
Inp	1704.00		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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[475.27; 935.29]	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			-1.82090e+01
Coefficient B			2.28312e+00
Coefficient C			-1.89652e-03
Coefficient D			5.66900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	475.27	J/mol×K	273.00	Calculated Property
Cp,gas	577.24	J/mol×K	353.78	Calculated Property
Cp,gas	662.32	J/mol×K	434.56	Calculated Property
Cp,gas	732.29	J/mol×K	515.33	Calculated Property
Cp,gas	788.94	J/mol×K	596.11	Calculated Property
Cp,gas	834.08	J/mol×K	676.89	Calculated Property
Cp,gas	869.49	J/mol×K	757.67	Calculated Property
Cp,gas	896.97	J/mol×K	838.44	Calculated Property
Cp,gas	918.30	J/mol×K	919.22	Calculated Property
Cp,gas	935.29	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Coniferyl alcohol, bis(heptafluorobutyrate).

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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