Chemical Properties of Phenol, 2,3,6-trichloro- (CAS 933-75-5)

InChI

InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H

InChI Key

XGCHAIDDPMFRLJ-UHFFFAOYSA-N

Formula

C6H3Cl3O

SMILES

Oc1c(Cl)ccc(Cl)c1Cl

Molecular Weight¹

197.45

CAS

933-75-5

Other Names

• 2,3,6-Trichlorophenol

• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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

Property	Value	Unit	Source
ΔfH°gas	-169.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.93	kJ/mol	Joback Calculated Property
ΔvapH°	65.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
log10WS	[-2.64; -2.64]
log10WS	-2.64		Aq. Solubility Prediction
log10WS	-2.64		Estimated Solubility
logPoct/wat	3.352		Crippen Calculated Property
McVol	114.230	ml/mol	McGowan Calculated Property
Inp	[1352.00; 1421.00]
Inp	1354.00		NIST
Inp	1354.00		NIST
Inp	1352.00		NIST
Inp	1354.00		NIST
Inp	1359.00		NIST
Inp	1378.00		NIST
Inp	1353.00		NIST
Inp	1368.00		NIST
Inp	1408.10		NIST
Inp	1417.00		NIST
Inp	1421.00		NIST
Inp	1378.00		NIST
Inp	1417.00		NIST
Inp	1408.10		NIST
I	[2319.00; 2376.00]
I	2368.00		NIST
I	2368.00		NIST
I	2361.00		NIST
I	2376.00		NIST
I	2359.00		NIST
I	2319.00		NIST
I	2343.00		NIST
I	2326.00		NIST
I	2326.00		NIST
I	2326.00		NIST
I	2368.00		NIST
I	2359.00		NIST
Tboil	495.91	K	Relay (1.0) Calculated Property
Tfus	342.98	K	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[203.58; 233.73]	J/mol×K	[566.43; 818.64]
Cp,gas	203.58	J/mol×K	566.43	Joback Calculated Property
Cp,gas	209.72	J/mol×K	608.47	Joback Calculated Property
Cp,gas	215.30	J/mol×K	650.50	Joback Calculated Property
Cp,gas	220.41	J/mol×K	692.54	Joback Calculated Property
Cp,gas	225.12	J/mol×K	734.57	Joback Calculated Property
Cp,gas	229.54	J/mol×K	776.61	Joback Calculated Property
Cp,gas	233.73	J/mol×K	818.64	Joback Calculated Property
η	[0.0000637; 0.0008360]	Pa×s	[410.32; 566.43]
η	0.0008360	Pa×s	410.32	Joback Calculated Property
η	0.0004789	Pa×s	436.34	Joback Calculated Property
η	0.0002921	Pa×s	462.36	Joback Calculated Property
η	0.0001878	Pa×s	488.38	Joback Calculated Property
η	0.0001263	Pa×s	514.39	Joback Calculated Property
η	0.0000882	Pa×s	540.41	Joback Calculated Property
η	0.0000637	Pa×s	566.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 2,3,6-trichloro-.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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