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

InChI

InChI=1S/C13H16INO4/c1-8(16)15-5-4-10-6-13(18-3)11(14)7-12(10)19-9(2)17/h6-7H,4-5H2,1-3H3,(H,15,16)

InChI Key

FXRNCMNJWCNTKT-UHFFFAOYSA-N

Formula

C13H16INO4

SMILES

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

Molecular Weight¹

377.17

• 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°	-178.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-468.79	kJ/mol	Joback Calculated Property
ΔfusH°	37.38	kJ/mol	Joback Calculated Property
ΔvapH°	82.91	kJ/mol	Joback Calculated Property
log10WS	-3.66		Crippen Calculated Property
logPoct/wat	1.904		Crippen Calculated Property
McVol	220.950	ml/mol	McGowan Calculated Property
Pc	2274.07	kPa	Joback Calculated Property
Inp	[2480.00; 2480.00]
Inp	2480.00		NIST
Inp	2480.00		NIST
Tboil	834.35	K	Joback Calculated Property
Tc	1065.10	K	Joback Calculated Property
Tfus	555.29	K	Joback Calculated Property
Vc	0.827	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[581.59; 634.89]	J/mol×K	[834.35; 1065.10]
Cp,gas	581.59	J/mol×K	834.35	Joback Calculated Property
Cp,gas	592.96	J/mol×K	872.81	Joback Calculated Property
Cp,gas	603.33	J/mol×K	911.27	Joback Calculated Property
Cp,gas	612.71	J/mol×K	949.72	Joback Calculated Property
Cp,gas	621.09	J/mol×K	988.18	Joback Calculated Property
Cp,gas	628.48	J/mol×K	1026.64	Joback Calculated Property
Cp,gas	634.89	J/mol×K	1065.10	Joback Calculated Property

Similar Compounds

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

Sources

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

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