Chemical Properties of 4-iodo-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-), isomer 1, di-TFA

InChI

InChI=1S/C13H10F6INO4/c1-24-9-4-6(2-3-21-10(22)12(14,15)16)8(5-7(9)20)25-11(23)13(17,18)19/h4-5H,2-3H2,1H3,(H,21,22)

InChI Key

YIXSPWCGPBEFSU-UHFFFAOYSA-N

Formula

C13H10F6INO4

SMILES

COc1cc(CCNC(=O)C(F)(F)F)c(OC(=O)C(F)(F)F)cc1I

Molecular Weight¹

485.12

• 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).
• 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
ΔfG°	-1341.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-1662.95	kJ/mol	Joback Calculated Property
ΔfusH°	41.03	kJ/mol	Joback Calculated Property
ΔvapH°	75.42	kJ/mol	Joback Calculated Property
log10WS	-4.98		Crippen Calculated Property
logPoct/wat	2.988		Crippen Calculated Property
McVol	231.570	ml/mol	McGowan Calculated Property
Pc	1843.58	kPa	Joback Calculated Property
Inp	[1970.00; 1970.00]
Inp	1970.00		NIST
Inp	1970.00		NIST
Tboil	823.51	K	Joback Calculated Property
Tc	1029.88	K	Joback Calculated Property
Tfus	563.67	K	Joback Calculated Property
Vc	0.912	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[630.59; 673.62]	J/mol×K	[823.51; 1029.88]
Cp,gas	630.59	J/mol×K	823.51	Joback Calculated Property
Cp,gas	639.53	J/mol×K	857.90	Joback Calculated Property
Cp,gas	647.70	J/mol×K	892.30	Joback Calculated Property
Cp,gas	655.15	J/mol×K	926.69	Joback Calculated Property
Cp,gas	661.92	J/mol×K	961.09	Joback Calculated Property
Cp,gas	668.06	J/mol×K	995.48	Joback Calculated Property
Cp,gas	673.62	J/mol×K	1029.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-iodo-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-), isomer 1, di-TFA.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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