Chemical Properties of 4-iodo-2,5-dimethoxy-«beta»-phenethylamine-M, (desamino-HOOC-O-desmethyl-)-H2O

InChI

InChI=1S/C9H7IO3/c1-12-8-2-5-3-9(11)13-7(5)4-6(8)10/h2,4H,3H2,1H3

InChI Key

VSQWZQYAPBUJCK-UHFFFAOYSA-N

Formula

C9H7IO3

SMILES

COc1cc2c(cc1I)OC(=O)C2

Molecular Weight¹

290.05

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.17	kJ/mol	Joback Calculated Property
logPoct/wat	1.761		Crippen Calculated Property
McVol	142.180	ml/mol	McGowan Calculated Property
Inp	[2080.00; 2080.00]
Inp	2080.00		NIST
Inp	2080.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[179.70; 361.30]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.03600e+01
Coefficient B			7.19020e-01
Coefficient C			-5.40080e-04
Coefficient D			1.62000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	179.70	J/mol×K	273.00	Calculated Property
Cp,gas	214.31	J/mol×K	353.78	Calculated Property
Cp,gas	244.12	J/mol×K	434.56	Calculated Property
Cp,gas	269.64	J/mol×K	515.33	Calculated Property
Cp,gas	291.38	J/mol×K	596.11	Calculated Property
Cp,gas	309.85	J/mol×K	676.89	Calculated Property
Cp,gas	325.56	J/mol×K	757.67	Calculated Property
Cp,gas	339.03	J/mol×K	838.44	Calculated Property
Cp,gas	350.78	J/mol×K	919.22	Calculated Property
Cp,gas	361.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016477; 0.0006178]	Pa×s	[407.01; 607.50]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-9.38093e+00
Coefficient B			1.20986e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			407.01
Temperature range, max.			607.50
η	0.0016477	Pa×s	407.01	Calculated Property
η	0.0014122	Pa×s	429.29	Calculated Property
η	0.0012289	Pa×s	451.56	Calculated Property
η	0.0010834	Pa×s	473.84	Calculated Property
η	0.0009661	Pa×s	496.12	Calculated Property
η	0.0008700	Pa×s	518.39	Calculated Property
η	0.0007902	Pa×s	540.67	Calculated Property
η	0.0007232	Pa×s	562.94	Calculated Property
η	0.0006664	Pa×s	585.22	Calculated Property
η	0.0006178	Pa×s	607.50	Calculated Property

Similar Compounds

Find more compounds similar to 4-iodo-2,5-dimethoxy-«beta»-phenethylamine-M, (desamino-HOOC-O-desmethyl-)-H2O.

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

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