Chemical Properties of .BETA.-alanine, n-heptafluorobutyryl-, tetradecyl ester

InChI

InChI=1S/C21H34F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-32-17(30)14-15-29-18(31)19(22,23)20(24,25)21(26,27)28/h2-16H2,1H3,(H,29,31)

InChI Key

HZXRIAXXRDQPLP-UHFFFAOYSA-N

Formula

C21H34F7NO3

SMILES

CCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

481.49

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-2335.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.53	kJ/mol	Joback Calculated Property
ΔvapH°	108.72	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.25		Relay (1.0) Calculated Property
logPoct/wat	6.570		Crippen Calculated Property
McVol	338.130	ml/mol	McGowan Calculated Property
Inp	[2266.00; 2266.00]
Inp	2266.00		NIST
Inp	2266.00		NIST
Tboil	608.95	K	Relay (1.0) Calculated Property
Tc	739.81	K	Relay (1.0) Calculated Property
Tfus	310.29	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[537.43; 1190.65]	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			-1.54250e+01
Coefficient B			2.45222e+00
Coefficient C			-1.68410e-03
Coefficient D			4.37960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	537.43	J/mol×K	273.00	Calculated Property
Cp,gas	660.73	J/mol×K	353.78	Calculated Property
Cp,gas	768.12	J/mol×K	434.56	Calculated Property
Cp,gas	860.98	J/mol×K	515.33	Calculated Property
Cp,gas	940.70	J/mol×K	596.11	Calculated Property
Cp,gas	1008.66	J/mol×K	676.89	Calculated Property
Cp,gas	1066.26	J/mol×K	757.67	Calculated Property
Cp,gas	1114.86	J/mol×K	838.44	Calculated Property
Cp,gas	1155.87	J/mol×K	919.22	Calculated Property
Cp,gas	1190.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to .BETA.-alanine, n-heptafluorobutyryl-, tetradecyl ester.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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