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_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.56	kJ/mol	Joback Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-4.63		Relay (1.0) Calculated Property
logPoct/wat	3.157		Crippen Calculated Property
McVol	234.940	ml/mol	McGowan Calculated Property
Pc	2111.94	kPa	Joback Calculated Property
Inp	[2261.00; 2261.00]
Inp	2261.00		NIST
Inp	2261.00		NIST
Tboil	613.66	K	Relay (1.0) Calculated Property
Tfus	349.37	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[315.79; 715.79]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.03200e+00
Coefficient B			1.33386e+00
Coefficient C			-7.69460e-04
Coefficient D			1.45360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	315.79	J/mol×K	273.00	Calculated Property
Cp,gas	388.05	J/mol×K	353.78	Calculated Property
Cp,gas	452.29	J/mol×K	434.56	Calculated Property
Cp,gas	508.96	J/mol×K	515.33	Calculated Property
Cp,gas	558.53	J/mol×K	596.11	Calculated Property
Cp,gas	601.44	J/mol×K	676.89	Calculated Property
Cp,gas	638.16	J/mol×K	757.67	Calculated Property
Cp,gas	669.16	J/mol×K	838.44	Calculated Property
Cp,gas	694.88	J/mol×K	919.22	Calculated Property
Cp,gas	715.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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