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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfH°gas	-1310.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.03	kJ/mol	Joback Calculated Property
ΔvapH°	63.66	kJ/mol	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
Inp	[1282.00; 1282.00]
Inp	1282.00		NIST
Inp	1282.00		NIST
Tboil	485.47	K	Relay (1.0) Calculated Property
Tfus	289.08	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[464.76; 531.92]	J/mol×K	[584.80; 755.48]
Cp,gas	464.76	J/mol×K	584.80	Joback Calculated Property
Cp,gas	477.59	J/mol×K	613.25	Joback Calculated Property
Cp,gas	489.75	J/mol×K	641.69	Joback Calculated Property
Cp,gas	501.23	J/mol×K	670.14	Joback Calculated Property
Cp,gas	512.08	J/mol×K	698.58	Joback Calculated Property
Cp,gas	522.30	J/mol×K	727.03	Joback Calculated Property
Cp,gas	531.92	J/mol×K	755.48	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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