Chemical Properties of 2,3,6-Trichloro-4-propylphenol (CAS 116632-99-6)

InChI

InChI=1S/C9H9Cl3O/c1-2-3-5-4-6(10)9(13)8(12)7(5)11/h4,13H,2-3H2,1H3

InChI Key

GJOZUMXBGLUAJG-UHFFFAOYSA-N

Formula

C9H9Cl3O

SMILES

CCCc1cc(Cl)c(O)c(Cl)c1Cl

Molecular Weight¹

239.53

CAS

116632-99-6

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[203.90; 403.23]	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			3.34520e+01
Coefficient B			7.76420e-01
Coefficient C			-6.13440e-04
Coefficient D			2.06800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	203.90	J/mol×K	273.00	Calculated Property
Cp,gas	240.51	J/mol×K	353.78	Calculated Property
Cp,gas	271.98	J/mol×K	434.56	Calculated Property
Cp,gas	298.96	J/mol×K	515.33	Calculated Property
Cp,gas	322.11	J/mol×K	596.11	Calculated Property
Cp,gas	342.07	J/mol×K	676.89	Calculated Property
Cp,gas	359.52	J/mol×K	757.67	Calculated Property
Cp,gas	375.09	J/mol×K	838.44	Calculated Property
Cp,gas	389.44	J/mol×K	919.22	Calculated Property
Cp,gas	403.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003944; 0.0000402]	Pa×s	[456.65; 614.13]	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			-1.67383e+01
Coefficient B			4.06426e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			456.65
Temperature range, max.			614.13
η	0.0003944	Pa×s	456.65	Calculated Property
η	0.0002840	Pa×s	474.15	Calculated Property
η	0.0002093	Pa×s	491.65	Calculated Property
η	0.0001575	Pa×s	509.14	Calculated Property
η	0.0001208	Pa×s	526.64	Calculated Property
η	0.0000943	Pa×s	544.14	Calculated Property
η	0.0000747	Pa×s	561.64	Calculated Property
η	0.0000600	Pa×s	579.13	Calculated Property
η	0.0000489	Pa×s	596.63	Calculated Property
η	0.0000402	Pa×s	614.13	Calculated Property

Similar Compounds

Find more compounds similar to 2,3,6-Trichloro-4-propylphenol.

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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