Chemical Properties of L-Phenylalanine, N-heptafluorobutyryl-, pentadecyl ester

InChI

InChI=1S/C28H40F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-39-24(37)23(21-22-18-15-14-16-19-22)36-25(38)26(29,30)27(31,32)28(33,34)35/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,36,38)

InChI Key

QWZNASQTTVGIIH-UHFFFAOYSA-N

Formula

C28H40F7NO3

SMILES

CCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

571.62

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	67.60	kJ/mol	Joback Calculated Property
log10WS	-8.53		Relay (1.0) Calculated Property
logPoct/wat	8.181		Crippen Calculated Property
McVol	413.000	ml/mol	McGowan Calculated Property
Pc	729.28	kPa	Joback Calculated Property
Inp	[2788.00; 2788.00]
Inp	2788.00		NIST
Inp	2788.00		NIST
Tboil	679.03	K	Relay (1.0) Calculated Property
Tfus	329.41	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1448.62; 1549.99]	J/mol×K	[1031.81; 1281.15]
Cp,gas	1448.62	J/mol×K	1031.81	Joback Calculated Property
Cp,gas	1467.56	J/mol×K	1073.37	Joback Calculated Property
Cp,gas	1485.38	J/mol×K	1114.92	Joback Calculated Property
Cp,gas	1502.29	J/mol×K	1156.48	Joback Calculated Property
Cp,gas	1518.55	J/mol×K	1198.04	Joback Calculated Property
Cp,gas	1534.37	J/mol×K	1239.59	Joback Calculated Property
Cp,gas	1549.99	J/mol×K	1281.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Phenylalanine, N-heptafluorobutyryl-, pentadecyl ester.

Sources

• Cheméo Relay (1.0)
• 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.