Chemical Properties of «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, pentyl ester

InChI

InChI=1S/C16H20F3NO3/c1-2-3-4-10-23-14(21)8-9-20-15(22)12-6-5-7-13(11-12)16(17,18)19/h5-7,11H,2-4,8-10H2,1H3,(H,20,22)

InChI Key

UBPLKQNAZPNFGL-UHFFFAOYSA-N

Formula

C16H20F3NO3

SMILES

CCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

331.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	42.16	kJ/mol	Joback Calculated Property
logPoct/wat	3.559		Crippen Calculated Property
McVol	236.840	ml/mol	McGowan Calculated Property
Pc	1690.72	kPa	Joback Calculated Property
Inp	[2137.00; 2137.00]
Inp	2137.00		NIST
Inp	2137.00		NIST
Tboil	613.99	K	Relay (1.0) Calculated Property
Tfus	331.04	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[701.76; 770.07]	J/mol×K	[772.05; 965.59]
Cp,gas	701.76	J/mol×K	772.05	Joback Calculated Property
Cp,gas	715.27	J/mol×K	804.31	Joback Calculated Property
Cp,gas	727.87	J/mol×K	836.56	Joback Calculated Property
Cp,gas	739.61	J/mol×K	868.82	Joback Calculated Property
Cp,gas	750.53	J/mol×K	901.07	Joback Calculated Property
Cp,gas	760.67	J/mol×K	933.33	Joback Calculated Property
Cp,gas	770.07	J/mol×K	965.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, pentyl 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.