Chemical Properties of l-Phenylalanine, N-butyryl-, methyl ester

InChI

InChI=1S/C14H19NO3/c1-3-7-13(16)15-12(14(17)18-2)10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3,(H,15,16)

InChI Key

RBBWRWZNNKHWQT-UHFFFAOYSA-N

Formula

C14H19NO3

SMILES

CCCC(=O)NC(Cc1ccccc1)C(=O)OC

Molecular Weight¹

249.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.60	kJ/mol	Joback Calculated Property
ΔvapH°	93.97	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-2.45		Relay (1.0) Calculated Property
logPoct/wat	1.687		Crippen Calculated Property
McVol	203.350	ml/mol	McGowan Calculated Property
Inp	[1819.00; 1819.00]
Inp	1819.00		NIST
Inp	1819.00		NIST
Tboil	580.31	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[563.95; 637.53]	J/mol×K	[708.42; 916.95]
Cp,gas	563.95	J/mol×K	708.42	Joback Calculated Property
Cp,gas	578.70	J/mol×K	743.18	Joback Calculated Property
Cp,gas	592.42	J/mol×K	777.93	Joback Calculated Property
Cp,gas	605.13	J/mol×K	812.69	Joback Calculated Property
Cp,gas	616.86	J/mol×K	847.44	Joback Calculated Property
Cp,gas	627.65	J/mol×K	882.20	Joback Calculated Property
Cp,gas	637.53	J/mol×K	916.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Phenylalanine, N-butyryl-, methyl 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.
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