Chemical Properties of 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl), isomer 2, 2TFA

InChI

InChI=1S/C15H15F6NO4/c1-3-8-6-10(25-2)9(4-5-22-12(23)14(16,17)18)7-11(8)26-13(24)15(19,20)21/h6-7H,3-5H2,1-2H3,(H,22,23)

InChI Key

SFHBXMUAOKRMRE-UHFFFAOYSA-N

Formula

C15H15F6NO4

SMILES

CCc1cc(OC)c(CCNC(=O)C(F)(F)F)cc1OC(=O)C(F)(F)F

Molecular Weight¹

387.27

• 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	0.7989		Relay (... Calculated Property
ΔfG°	-1382.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-1868.12	kJ/mol	Relay (... Calculated Property
ΔfusH°	41.80	kJ/mol	Joback Calculated Property
ΔvapH°	91.88	kJ/mol	Relay (... Calculated Property
IE	8.77	eV	Relay (... Calculated Property
log10WS	-4.36		Relay (... Calculated Property
logPoct/wat	2.946		Crippen Calculated Property
McVol	233.930	ml/mol	McGowan Calculated Property
Pc	1601.28	kPa	Joback Calculated Property
Inp	[1810.00; 1810.00]
Inp	1810.00		NIST
Inp	1810.00		NIST
Tboil	568.55	K	Relay (... Calculated Property
Tc	758.71	K	Relay (... Calculated Property
Tfus	369.15	K	Relay (... Calculated Property
Vc	0.857	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[696.59; 754.45]	J/mol×K	[776.13; 963.18]
Cp,gas	696.59	J/mol×K	776.13	Joback Calculated Property
Cp,gas	708.18	J/mol×K	807.30	Joback Calculated Property
Cp,gas	718.94	J/mol×K	838.48	Joback Calculated Property
Cp,gas	728.92	J/mol×K	869.65	Joback Calculated Property
Cp,gas	738.14	J/mol×K	900.83	Joback Calculated Property
Cp,gas	746.64	J/mol×K	932.00	Joback Calculated Property
Cp,gas	754.45	J/mol×K	963.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl), isomer 2, 2TFA.

Sources

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

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