Chemical Properties of Valine (CAS 72-18-4)

InChI

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1

InChI Key

KZSNJWFQEVHDMF-SCSAIBSYSA-N

Formula

C5H11NO2

SMILES

CC(C)C(N)C(=O)O

Molecular Weight¹

117.15

CAS

72-18-4

Other Names

• L-Valine
• Valine, L-
• Butanoic acid, 2-amino-3-methyl-
• Butanoic acid, 2-amino-3-methyl-, (S)-
• L-(+)-«alpha»-Aminoisovaleric acid
• 2-Amino-3-methylbutanoic acid
• 2-Amino-3-methylbutyric acid
• L-iso-C3H7CH(NH2)COOH
• (S)-2-Amino-3-methylbutanoic acid
• (S)-2-Amino-3-methylbutyric acid
• (S)-Valine
• NSC 76038

• 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_fH°_solid : Solid phase 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).
• 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	910.60	kJ/mol	NIST
BasG	[873.00; 876.70]	kJ/mol
BasG	876.70	kJ/mol	NIST
BasG	873.00 ± 3.00	kJ/mol	NIST
ΔcH°solid	[-2920.10; -2910.70]	kJ/mol
ΔcH°solid	-2910.70 ± 1.90	kJ/mol	NIST
ΔcH°solid	-2920.10 ± 0.54	kJ/mol	NIST
ΔfG°	-212.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-388.11	kJ/mol	Joback Calculated Property
ΔfH°solid	[-628.90; -618.00]	kJ/mol
ΔfH°solid	-628.90 ± 1.90	kJ/mol	NIST
ΔfH°solid	-618.00	kJ/mol	NIST
ΔfusH°	12.54	kJ/mol	Joback Calculated Property
ΔvapH°	60.01	kJ/mol	Joback Calculated Property
IE	8.71	eV	NIST
log10WS	-0.32		Crippen Calculated Property
logPoct/wat	0.054		Crippen Calculated Property
McVol	98.730	ml/mol	McGowan Calculated Property
Pc	4627.70	kPa	Joback Calculated Property
S°solid,1 bar	178.87	J/mol×K	NIST
Tboil	531.50	K	Joback Calculated Property
Tc	722.61	K	Joback Calculated Property
Tfus	310.12	K	Joback Calculated Property
Vc	0.357	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.36; 278.30]	J/mol×K	[531.50; 722.61]
Cp,gas	232.36	J/mol×K	531.50	Joback Calculated Property
Cp,gas	241.05	J/mol×K	563.35	Joback Calculated Property
Cp,gas	249.30	J/mol×K	595.20	Joback Calculated Property
Cp,gas	257.14	J/mol×K	627.06	Joback Calculated Property
Cp,gas	264.58	J/mol×K	658.91	Joback Calculated Property
Cp,gas	271.63	J/mol×K	690.76	Joback Calculated Property
Cp,gas	278.30	J/mol×K	722.61	Joback Calculated Property
Cp,solid	[168.50; 168.82]	J/mol×K	[298.15; 298.15]
Cp,solid	168.50	J/mol×K	298.15	NIST
Cp,solid	168.82	J/mol×K	298.15	NIST
ΔsubH	[163.00; 163.00]	kJ/mol	[455.00; 455.00]
ΔsubH	163.00 ± 0.80	kJ/mol	455.00	NIST
ΔsubH	163.00 ± 8.00	kJ/mol	455.00	NIST

Similar Compounds

Find more compounds similar to Valine.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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