Chemical Properties of Propanoic acid, 3-amino-2-methyl, butyl ester, TFA (CAS 54986-69-5)

InChI

InChI=1S/C10H16F3NO3/c1-3-4-5-17-8(15)7(2)6-14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)

InChI Key

JKIYRYDLTOXQAQ-UHFFFAOYSA-N

Formula

C10H16F3NO3

SMILES

CCCCOC(=O)C(C)CNC(=O)C(F)(F)F

Molecular Weight¹

255.23

CAS

54986-69-5

• 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	0.6052		Relay (1.0) Calculated Property
ΔfG°	-824.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-1310.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.44	kJ/mol	Joback Calculated Property
ΔvapH°	62.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.99	eV	Relay (1.0) Calculated Property
log10WS	-1.65		Relay (1.0) Calculated Property
logPoct/wat	1.644		Crippen Calculated Property
McVol	176.060	ml/mol	McGowan Calculated Property
Pc	2135.43	kPa	Joback Calculated Property
Inp	[1282.00; 1282.00]
Inp	1282.00		NIST
Inp	1282.00		NIST
Tboil	485.47	K	Relay (1.0) Calculated Property
Tc	638.17	K	Relay (1.0) Calculated Property
Tfus	291.91	K	Relay (1.0) Calculated Property
Vc	0.639	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[469.69; 535.63]	J/mol×K	[602.67; 775.83]
Cp,gas	469.69	J/mol×K	602.67	Joback Calculated Property
Cp,gas	482.24	J/mol×K	631.53	Joback Calculated Property
Cp,gas	494.15	J/mol×K	660.39	Joback Calculated Property
Cp,gas	505.42	J/mol×K	689.25	Joback Calculated Property
Cp,gas	516.08	J/mol×K	718.11	Joback Calculated Property
Cp,gas	526.14	J/mol×K	746.97	Joback Calculated Property
Cp,gas	535.63	J/mol×K	775.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 3-amino-2-methyl, butyl ester, TFA.

Sources

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

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