Chemical Properties of 1-Iodo-3,4-methylenedioxybenzene (CAS 5876-51-7)

InChI

InChI=1S/C7H5IO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2

InChI Key

NMMCBIXYIYQHCP-UHFFFAOYSA-N

Formula

C7H5IO2

SMILES

Ic1ccc2c(c1)OCO2

Molecular Weight¹

248.02

CAS

5876-51-7

• 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[127.92; 277.15]	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			-1.86300e+01
Coefficient B			6.81300e-01
Coefficient C			-5.83320e-04
Coefficient D			1.97800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	127.92	J/mol×K	273.00	Calculated Property
Cp,gas	158.15	J/mol×K	353.78	Calculated Property
Cp,gas	183.51	J/mol×K	434.56	Calculated Property
Cp,gas	204.63	J/mol×K	515.33	Calculated Property
Cp,gas	222.12	J/mol×K	596.11	Calculated Property
Cp,gas	236.61	J/mol×K	676.89	Calculated Property
Cp,gas	248.74	J/mol×K	757.67	Calculated Property
Cp,gas	259.12	J/mol×K	838.44	Calculated Property
Cp,gas	268.38	J/mol×K	919.22	Calculated Property
Cp,gas	277.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027158; 0.0005603]	Pa×s	[353.49; 576.71]	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			-9.98649e+00
Coefficient B			1.44147e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			353.49
Temperature range, max.			576.71
η	0.0027158	Pa×s	353.49	Calculated Property
η	0.0020787	Pa×s	378.29	Calculated Property
η	0.0016442	Pa×s	403.09	Calculated Property
η	0.0013364	Pa×s	427.90	Calculated Property
η	0.0011112	Pa×s	452.70	Calculated Property
η	0.0009418	Pa×s	477.50	Calculated Property
η	0.0008114	Pa×s	502.30	Calculated Property
η	0.0007089	Pa×s	527.10	Calculated Property
η	0.0006269	Pa×s	551.91	Calculated Property
η	0.0005603	Pa×s	576.71	Calculated Property

Similar Compounds

Find more compounds similar to 1-Iodo-3,4-methylenedioxybenzene.

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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