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

InChI

InChI=1S/C30H47F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-38-29(37)27(23(2)3)35-28(36)24-20-19-21-25(26(24)31)30(32,33)34/h19-21,23,27H,4-18,22H2,1-3H3,(H,35,36)

InChI Key

XUTXJSFAUWAQAZ-UHFFFAOYSA-N

Formula

C30H47F4NO3

SMILES

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

Molecular Weight¹

545.69

• 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	1.2754		Relay (1.0) Calculated Property
ΔfG°	-759.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-1676.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	74.06	kJ/mol	Joback Calculated Property
ΔvapH°	134.12	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-8.83		Relay (1.0) Calculated Property
logPoct/wat	9.014		Crippen Calculated Property
McVol	435.870	ml/mol	McGowan Calculated Property
Pc	685.29	kPa	Joback Calculated Property
Inp	[3258.00; 3258.00]
Inp	3258.00		NIST
Inp	3258.00		NIST
Tboil	697.50	K	Relay (1.0) Calculated Property
Tc	911.47	K	Relay (1.0) Calculated Property
Tfus	375.35	K	Relay (1.0) Calculated Property
Vc	1.599	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1554.86; 1650.03]	J/mol×K	[1095.74; 1372.53]
Cp,gas	1554.86	J/mol×K	1095.74	Joback Calculated Property
Cp,gas	1574.73	J/mol×K	1141.87	Joback Calculated Property
Cp,gas	1592.72	J/mol×K	1188.00	Joback Calculated Property
Cp,gas	1609.04	J/mol×K	1234.13	Joback Calculated Property
Cp,gas	1623.89	J/mol×K	1280.26	Joback Calculated Property
Cp,gas	1637.49	J/mol×K	1326.40	Joback Calculated Property
Cp,gas	1650.03	J/mol×K	1372.53	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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