Chemical Properties of L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, heptyl ester

InChI

InChI=1S/C21H27F6NO3/c1-4-5-6-7-8-11-31-19(30)17(13(2)3)28-18(29)15-12-14(20(22,23)24)9-10-16(15)21(25,26)27/h9-10,12-13,17H,4-8,11H2,1-3H3,(H,28,29)

InChI Key

PUYZHODXUKTUER-UHFFFAOYSA-N

Formula

C21H27F6NO3

SMILES

CCCCCCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C(C)C

Molecular Weight¹

455.43

• 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°	-1222.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-1771.81	kJ/mol	Joback Calculated Property
ΔfusH°	49.50	kJ/mol	Joback Calculated Property
ΔvapH°	80.01	kJ/mol	Joback Calculated Property
log10WS	-7.36		Crippen Calculated Property
logPoct/wat	5.992		Crippen Calculated Property
McVol	312.600	ml/mol	McGowan Calculated Property
Pc	1091.38	kPa	Joback Calculated Property
Inp	[2148.00; 2148.00]
Inp	2148.00		NIST
Inp	2148.00		NIST
Tboil	885.13	K	Joback Calculated Property
Tc	1084.42	K	Joback Calculated Property
Tfus	531.02	K	Joback Calculated Property
Vc	1.242	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1012.43; 1084.94]	J/mol×K	[885.13; 1084.42]
Cp,gas	1012.43	J/mol×K	885.13	Joback Calculated Property
Cp,gas	1026.81	J/mol×K	918.35	Joback Calculated Property
Cp,gas	1040.17	J/mol×K	951.56	Joback Calculated Property
Cp,gas	1052.60	J/mol×K	984.78	Joback Calculated Property
Cp,gas	1064.15	J/mol×K	1017.99	Joback Calculated Property
Cp,gas	1074.91	J/mol×K	1051.21	Joback Calculated Property
Cp,gas	1084.94	J/mol×K	1084.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, heptyl ester.

Sources

• 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.