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

InChI

InChI=1S/C20H30BrNO3/c1-4-5-6-7-8-9-13-25-20(24)18(15(2)3)22-19(23)16-11-10-12-17(21)14-16/h10-12,14-15,18H,4-9,13H2,1-3H3,(H,22,23)

InChI Key

QVDXYLQVRLVOEC-UHFFFAOYSA-N

Formula

C20H30BrNO3

SMILES

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

Molecular Weight¹

412.36

• 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°	-43.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-519.21	kJ/mol	Joback Calculated Property
ΔfusH°	48.93	kJ/mol	Joback Calculated Property
ΔvapH°	91.05	kJ/mol	Joback Calculated Property
log10WS	-6.73		Crippen Calculated Property
logPoct/wat	5.107		Crippen Calculated Property
McVol	305.390	ml/mol	McGowan Calculated Property
Pc	1462.37	kPa	Joback Calculated Property
Inp	[2750.00; 2750.00]
Inp	2750.00		NIST
Inp	2750.00		NIST
Tboil	934.27	K	Joback Calculated Property
Tc	1152.41	K	Joback Calculated Property
Tfus	558.65	K	Joback Calculated Property
Vc	1.163	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[948.05; 1018.26]	J/mol×K	[934.27; 1152.41]
Cp,gas	948.05	J/mol×K	934.27	Joback Calculated Property
Cp,gas	962.40	J/mol×K	970.63	Joback Calculated Property
Cp,gas	975.61	J/mol×K	1006.98	Joback Calculated Property
Cp,gas	987.75	J/mol×K	1043.34	Joback Calculated Property
Cp,gas	998.86	J/mol×K	1079.70	Joback Calculated Property
Cp,gas	1009.01	J/mol×K	1116.06	Joback Calculated Property
Cp,gas	1018.26	J/mol×K	1152.41	Joback Calculated Property

Similar Compounds

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

Sources

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

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