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

• 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).
• 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
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	-228.86	kJ/mol	Joback Calculated Property
ΔfusH°	20.47	kJ/mol	Joback Calculated Property
ΔvapH°	71.58	kJ/mol	Joback Calculated Property
log10WS	-0.92		Aq. Sol...
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	650.14	K	Joback Calculated Property
Tc	865.09	K	Joback Calculated Property
Tfus	396.62	K	Joback Calculated Property
Vc	0.479	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[335.03; 387.10]	J/mol×K	[650.14; 865.09]
T(K) Ideal gas heat capacity (J/mol×K) 330 340 350 360 370 380 390 700 800
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 Vap...
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
T(K) Vapor pressure (kPa) 4 6 8 10 12 14 16 450 455 460 465
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
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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