Chemical Properties of L-Valine, N-(3-bromobenzoyl)-, propyl ester

InChI

InChI=1S/C15H20BrNO3/c1-4-8-20-15(19)13(10(2)3)17-14(18)11-6-5-7-12(16)9-11/h5-7,9-10,13H,4,8H2,1-3H3,(H,17,18)

InChI Key

KMDJDHUQZNJQIO-UHFFFAOYSA-N

Formula

C15H20BrNO3

SMILES

CCCOC(=O)C(NC(=O)c1cccc(Br)c1)C(C)C

Molecular Weight¹

342.23

• C_p,gas : Ideal gas 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_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).
• I_np : Non-polar retention indices.
• 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
ΔfG°	-85.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-416.01	kJ/mol	Joback Calculated Property
ΔfusH°	35.98	kJ/mol	Joback Calculated Property
ΔvapH°	79.92	kJ/mol	Joback Calculated Property
log10WS	-4.64		Crippen Calculated Property
logPoct/wat	3.157		Crippen Calculated Property
McVol	234.940	ml/mol	McGowan Calculated Property
Pc	2193.84	kPa	Joback Calculated Property
Inp	[2261.00; 2261.00]
Inp	2261.00		NIST
Inp	2261.00		NIST
Tboil	819.87	K	Joback Calculated Property
Tc	1041.75	K	Joback Calculated Property
Tfus	502.30	K	Joback Calculated Property
Vc	0.882	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[660.00; 724.87]	J/mol×K	[819.87; 1041.75]
Cp,gas	660.00	J/mol×K	819.87	Joback Calculated Property
Cp,gas	673.25	J/mol×K	856.85	Joback Calculated Property
Cp,gas	685.48	J/mol×K	893.83	Joback Calculated Property
Cp,gas	696.71	J/mol×K	930.81	Joback Calculated Property
Cp,gas	706.99	J/mol×K	967.79	Joback Calculated Property
Cp,gas	716.36	J/mol×K	1004.77	Joback Calculated Property
Cp,gas	724.87	J/mol×K	1041.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-bromobenzoyl)-, propyl ester.

Sources

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

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