Chemical Properties of 5-Chloro-1,3-benzodioxole (CAS 7228-38-8)

InChI

InChI=1S/C7H5ClO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2

InChI Key

ODQPZHOXLYATLC-UHFFFAOYSA-N

Formula

C7H5ClO2

SMILES

Clc1ccc2c(c1)OCO2

Molecular Weight¹

156.57

CAS

7228-38-8

Other Names

• 1,3-Benzodioxole, 5-chloro-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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, 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	[124.24; 276.25]	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			-1.74300e+01
Coefficient B			6.49100e-01
Coefficient C			-5.22320e-04
Coefficient D			1.66900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	124.24	J/mol×K	273.00	Calculated Property
Cp,gas	154.22	J/mol×K	353.78	Calculated Property
Cp,gas	179.70	J/mol×K	434.56	Calculated Property
Cp,gas	201.20	J/mol×K	515.33	Calculated Property
Cp,gas	219.25	J/mol×K	596.11	Calculated Property
Cp,gas	234.38	J/mol×K	676.89	Calculated Property
Cp,gas	247.12	J/mol×K	757.67	Calculated Property
Cp,gas	257.99	J/mol×K	838.44	Calculated Property
Cp,gas	267.53	J/mol×K	919.22	Calculated Property
Cp,gas	276.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020874; 0.0004990]	Pa×s	[325.35; 516.67]	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			-1.00365e+01
Coefficient B			1.25737e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			325.35
Temperature range, max.			516.67
η	0.0020874	Pa×s	325.35	Calculated Property
η	0.0016469	Pa×s	346.61	Calculated Property
η	0.0013355	Pa×s	367.86	Calculated Property
η	0.0011080	Pa×s	389.12	Calculated Property
η	0.0009372	Pa×s	410.38	Calculated Property
η	0.0008060	Pa×s	431.64	Calculated Property
η	0.0007030	Pa×s	452.89	Calculated Property
η	0.0006207	Pa×s	474.15	Calculated Property
η	0.0005539	Pa×s	495.41	Calculated Property
η	0.0004990	Pa×s	516.67	Calculated Property

Similar Compounds

Find more compounds similar to 5-Chloro-1,3-benzodioxole.

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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