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

InChI

InChI=1S/C21H32BrNO3/c1-4-5-6-7-8-9-10-14-26-21(25)19(16(2)3)23-20(24)17-12-11-13-18(22)15-17/h11-13,15-16,19H,4-10,14H2,1-3H3,(H,23,24)

InChI Key

DHWILQRKPJMRJN-UHFFFAOYSA-N

Formula

C21H32BrNO3

SMILES

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

Molecular Weight¹

426.39

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	53.10	kJ/mol	Joback Calculated Property
log10WS	-6.54		Relay (1.0) Calculated Property
logPoct/wat	5.497		Crippen Calculated Property
McVol	319.480	ml/mol	McGowan Calculated Property
Pc	1320.39	kPa	Joback Calculated Property
Inp	[2847.00; 2847.00]
Inp	2847.00		NIST
Inp	2847.00		NIST
Tboil	655.58	K	Relay (1.0) Calculated Property
Tfus	345.31	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, Ionization energy 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	[443.07; 1025.34]	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			5.78000e-01
Coefficient B			1.90386e+00
Coefficient C			-1.09586e-03
Coefficient D			2.16760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	443.07	J/mol×K	273.00	Calculated Property
Cp,gas	546.56	J/mol×K	353.78	Calculated Property
Cp,gas	638.76	J/mol×K	434.56	Calculated Property
Cp,gas	720.34	J/mol×K	515.33	Calculated Property
Cp,gas	791.99	J/mol×K	596.11	Calculated Property
Cp,gas	854.41	J/mol×K	676.89	Calculated Property
Cp,gas	908.26	J/mol×K	757.67	Calculated Property
Cp,gas	954.24	J/mol×K	838.44	Calculated Property
Cp,gas	993.04	J/mol×K	919.22	Calculated Property
Cp,gas	1025.34	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-bromobenzoyl)-, nonyl 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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