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

InChI

InChI=1S/C24H38BrNO3/c1-4-5-6-7-8-9-10-11-12-13-17-29-24(28)22(19(2)3)26-23(27)20-15-14-16-21(25)18-20/h14-16,18-19,22H,4-13,17H2,1-3H3,(H,26,27)

InChI Key

NYXALLIATRMWGO-UHFFFAOYSA-N

Formula

C24H38BrNO3

SMILES

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

Molecular Weight¹

468.47

• 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°	-10.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-601.77	kJ/mol	Joback Calculated Property
ΔfusH°	59.29	kJ/mol	Joback Calculated Property
ΔvapH°	99.95	kJ/mol	Joback Calculated Property
log10WS	-8.41		Crippen Calculated Property
logPoct/wat	6.668		Crippen Calculated Property
McVol	361.750	ml/mol	McGowan Calculated Property
Pc	1111.85	kPa	Joback Calculated Property
Inp	[3162.00; 3162.00]
Inp	3162.00		NIST
Inp	3162.00		NIST
Tboil	1025.79	K	Joback Calculated Property
Tc	1255.86	K	Joback Calculated Property
Tfus	603.73	K	Joback Calculated Property
Vc	1.387	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1190.59; 1264.78]	J/mol×K	[1025.79; 1255.86]
Cp,gas	1190.59	J/mol×K	1025.79	Joback Calculated Property
Cp,gas	1205.91	J/mol×K	1064.14	Joback Calculated Property
Cp,gas	1219.94	J/mol×K	1102.48	Joback Calculated Property
Cp,gas	1232.76	J/mol×K	1140.83	Joback Calculated Property
Cp,gas	1244.45	J/mol×K	1179.17	Joback Calculated Property
Cp,gas	1255.10	J/mol×K	1217.52	Joback Calculated Property
Cp,gas	1264.78	J/mol×K	1255.86	Joback Calculated Property

Similar Compounds

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

Sources

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

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