Chemical Properties of 3,4-Dimethoxyphenylethylamine, N-trifluoroacetyl- (CAS 13230-71-2)

InChI

InChI=1S/C12H14F3NO3/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-11(17)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,16,17)

InChI Key

RIULCRYOMGKNSV-UHFFFAOYSA-N

Formula

C12H14F3NO3

SMILES

COc1ccc(CCNC(=O)C(F)(F)F)cc1OC

Molecular Weight¹

277.24

CAS

13230-71-2

Other Names

• Benzenethanamine, N-trifluoroacetyl-3,4-dimethoxy-
• Benzenethanamine, N-TFA-4,5-dimethoxy-
• Benzeneethanamine, 3,4-dimethoxy-N-TFA-

• 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	0.6708		Relay (1.0) Calculated Property
ΔfG°	-687.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-1028.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.00	kJ/mol	Joback Calculated Property
ΔvapH°	83.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	-1.94		Relay (1.0) Calculated Property
logPoct/wat	1.925		Crippen Calculated Property
McVol	184.780	ml/mol	McGowan Calculated Property
Pc	2177.49	kPa	Joback Calculated Property
Inp	[1725.00; 1725.00]
Inp	1725.00		NIST
Inp	1725.00		NIST
Tboil	570.34	K	Relay (1.0) Calculated Property
Tc	746.35	K	Relay (1.0) Calculated Property
Tfus	359.90	K	Relay (1.0) Calculated Property
Vc	0.665	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[497.76; 563.93]	J/mol×K	[654.06; 845.49]
Cp,gas	497.76	J/mol×K	654.06	Joback Calculated Property
Cp,gas	510.63	J/mol×K	685.97	Joback Calculated Property
Cp,gas	522.75	J/mol×K	717.87	Joback Calculated Property
Cp,gas	534.12	J/mol×K	749.78	Joback Calculated Property
Cp,gas	544.76	J/mol×K	781.68	Joback Calculated Property
Cp,gas	554.69	J/mol×K	813.59	Joback Calculated Property
Cp,gas	563.93	J/mol×K	845.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,4-Dimethoxyphenylethylamine, N-trifluoroacetyl-.

Sources

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

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