Chemical Properties of L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, hexadecyl ester

InChI

InChI=1S/C29H45F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-37-28(36)26(22(2)3)34-27(35)23-19-18-20-24(25(23)30)29(31,32)33/h18-20,22,26H,4-17,21H2,1-3H3,(H,34,35)

InChI Key

ABPCDLZDXOQOFJ-UHFFFAOYSA-N

Formula

C29H45F4NO3

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1F)C(C)C

Molecular Weight¹

531.67

• ω : Acentric Factor.
• 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).
• 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_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
ω	1.2393		Relay (1.0) Calculated Property
ΔfG°	-768.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-1656.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	71.47	kJ/mol	Joback Calculated Property
ΔvapH°	130.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-8.56		Relay (1.0) Calculated Property
logPoct/wat	8.623		Crippen Calculated Property
McVol	421.780	ml/mol	McGowan Calculated Property
Pc	721.08	kPa	Joback Calculated Property
Inp	[3150.00; 3150.00]
Inp	3150.00		NIST
Inp	3150.00		NIST
Tboil	690.38	K	Relay (1.0) Calculated Property
Tc	904.21	K	Relay (1.0) Calculated Property
Tfus	374.35	K	Relay (1.0) Calculated Property
Vc	1.546	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1491.15; 1582.85]	J/mol×K	[1072.86; 1335.87]
Cp,gas	1491.15	J/mol×K	1072.86	Joback Calculated Property
Cp,gas	1510.22	J/mol×K	1116.69	Joback Calculated Property
Cp,gas	1527.55	J/mol×K	1160.53	Joback Calculated Property
Cp,gas	1543.30	J/mol×K	1204.36	Joback Calculated Property
Cp,gas	1557.66	J/mol×K	1248.20	Joback Calculated Property
Cp,gas	1570.78	J/mol×K	1292.03	Joback Calculated Property
Cp,gas	1582.85	J/mol×K	1335.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, hexadecyl 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.