Chemical Properties of Phenylalanine (CAS 63-91-2)

InChI

InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1

InChI Key

COLNVLDHVKWLRT-MRVPVSSYSA-N

Formula

C9H11NO2

SMILES

NC(Cc1ccccc1)C(=O)O

Molecular Weight¹

165.19

CAS

63-91-2

Other Names

• (-)-Phenylalanine
• (-)-«beta»-Phenylalanine
• (-)-«beta»-Phenylalanine
• (S)-2-Amino-3-phenylpropanoic acid
• (S)-2-Amino-3-phenylpropionic acid
• (S)-Phenylalanine
• (S)-«alpha»-Aminobenzenepropanoic acid
• (S)-«alpha»-Aminobenzenepropanoic acid
• 3-Phenyl-L-alanine
• 3-Phenylalanine
• Alanine, 3-phenyl-
• Alanine, phenyl-
• Alanine, phenyl-, L-
• Antibiotic FN 1636
• Benzenepropanoic acid, «alpha»-amino-, (S)-
• Benzenepropanoic acid, «alpha»-amino-, (S)-
• DL-3-PHENYLALANINE
• DL-PHENYLALANINE
• Hydrocinnamic acid, «alpha»-amino-
• Hydrocinnamic acid, «alpha»-amino-
• L-Alanine, 3-phenyl-
• L-Alanine, phenyl-
• L-Antibiotic FN 1636
• L-Phenylalanine
• L-«beta»-Phenylalanine
• L-«beta»-Phenylalanine
• NSC 79477
• PAL
• Phenyl-«alpha»-alanine
• Phenyl-«alpha»-alanine
• «alpha»-Amino-«beta»-phenylpropionic acid
• «alpha»-Aminohydrocinnamic acid
• «beta»-Phenyl-L-alanine
• «beta»-Phenyl-«alpha»-alanine
• «beta»-Phenyl-«alpha»-alanine, L-
• «beta»-Phenylalanine
• «alpha»-Amino-«beta»-phenylpropionic acid
• «alpha»-Aminohydrocinnamic acid
• «beta»-Phenyl-L-alanine
• «beta»-Phenyl-«alpha»-alanine
• «beta»-Phenyl-«alpha»-alanine, L-
• «beta»-Phenylalanine

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7043		Relay (1.0) Calculated Property
PAff	922.90	kJ/mol	NIST
BasG	888.90	kJ/mol	NIST
ΔcH°solid	[-4667.40; -4646.30]	kJ/mol
ΔcH°solid	-4646.30 ± 0.80	kJ/mol	NIST
ΔcH°solid	-4667.40	kJ/mol	NIST
ΔfG°	-64.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-292.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.47	kJ/mol	Joback Calculated Property
ΔvapH°	87.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.53	eV	Relay (1.0) Calculated Property
log10WS	-0.92		Aq. Solubility Prediction
logPoct/wat	0.641		Crippen Calculated Property
McVol	131.330	ml/mol	McGowan Calculated Property
Pc	4266.28	kPa	Joback Calculated Property
S°solid,1 bar	213.64	J/mol×K	NIST
Tboil	567.57	K	Relay (1.0) Calculated Property
Tc	791.07	K	Relay (1.0) Calculated Property
Tfus	488.93	K	Relay (1.0) Calculated Property
Vc	0.448	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[335.03; 387.10]	J/mol×K	[650.14; 865.09]
Cp,gas	335.03	J/mol×K	650.14	Joback Calculated Property
Cp,gas	345.39	J/mol×K	685.97	Joback Calculated Property
Cp,gas	355.04	J/mol×K	721.79	Joback Calculated Property
Cp,gas	363.99	J/mol×K	757.62	Joback Calculated Property
Cp,gas	372.30	J/mol×K	793.44	Joback Calculated Property
Cp,gas	379.99	J/mol×K	829.27	Joback Calculated Property
Cp,gas	387.10	J/mol×K	865.09	Joback Calculated Property
Cp,solid	[203.01; 203.10]	J/mol×K	[298.15; 298.15]
Cp,solid	203.10	J/mol×K	298.15	NIST
Cp,solid	203.01	J/mol×K	298.15	NIST
ΔsubH	[154.00; 154.00]	kJ/mol	[455.00; 455.00]
ΔsubH	154.00 ± 0.80	kJ/mol	455.00	NIST
ΔsubH	154.00 ± 8.00	kJ/mol	455.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[3.22; 15.21]	kPa	[450.15; 468.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			4.12108e+01
Coefficient B			-1.81644e+04
Coefficient C			5.21569e-02
Coefficient D			-4.14026e-08
Temperature range, min.			450.15
Temperature range, max.			468.15
Pvap	3.22	kPa	450.15	Calculated Property
Pvap	3.85	kPa	452.15	Calculated Property
Pvap	4.59	kPa	454.15	Calculated Property
Pvap	5.48	kPa	456.15	Calculated Property
Pvap	6.52	kPa	458.15	Calculated Property
Pvap	7.74	kPa	460.15	Calculated Property
Pvap	9.19	kPa	462.15	Calculated Property
Pvap	10.89	kPa	464.15	Calculated Property
Pvap	12.88	kPa	466.15	Calculated Property
Pvap	15.21	kPa	468.15	Calculated Property

Similar Compounds

Find more compounds similar to Phenylalanine.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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