Chemical Properties of L-Valine, N-(2,6-difluoro-3-methylbenzoyl)-, dodecyl ester

InChI

InChI=1S/C25H39F2NO3/c1-5-6-7-8-9-10-11-12-13-14-17-31-25(30)23(18(2)3)28-24(29)21-20(26)16-15-19(4)22(21)27/h15-16,18,23H,5-14,17H2,1-4H3,(H,28,29)

InChI Key

PDAJPCGBRFBHTJ-UHFFFAOYSA-N

Formula

C25H39F2NO3

SMILES

CCCCCCCCCCCCOC(=O)C(NC(=O)c1c(F)ccc(C)c1F)C(C)C

Molecular Weight¹

439.58

• 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°	-424.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-1063.90	kJ/mol	Joback Calculated Property
ΔfusH°	61.98	kJ/mol	Joback Calculated Property
ΔvapH°	95.43	kJ/mol	Joback Calculated Property
log10WS	-8.39		Crippen Calculated Property
logPoct/wat	6.492		Crippen Calculated Property
McVol	361.880	ml/mol	McGowan Calculated Property
Pc	927.24	kPa	Joback Calculated Property
Inp	[2987.00; 2987.00]
Inp	2987.00		NIST
Inp	2987.00		NIST
Tboil	991.01	K	Joback Calculated Property
Tc	1214.86	K	Joback Calculated Property
Tfus	581.42	K	Joback Calculated Property
Vc	1.417	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1225.95; 1304.75]	J/mol×K	[991.01; 1214.86]
Cp,gas	1225.95	J/mol×K	991.01	Joback Calculated Property
Cp,gas	1242.61	J/mol×K	1028.32	Joback Calculated Property
Cp,gas	1257.79	J/mol×K	1065.63	Joback Calculated Property
Cp,gas	1271.54	J/mol×K	1102.94	Joback Calculated Property
Cp,gas	1283.91	J/mol×K	1140.25	Joback Calculated Property
Cp,gas	1294.96	J/mol×K	1177.56	Joback Calculated Property
Cp,gas	1304.75	J/mol×K	1214.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2,6-difluoro-3-methylbenzoyl)-, dodecyl ester.

Sources

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

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