Chemical Properties of 2,4,6-Trichlorobenzyl alcohol, neopentyl ether

InChI

InChI=1S/C12H15Cl3O/c1-12(2,3)7-16-6-9-10(14)4-8(13)5-11(9)15/h4-5H,6-7H2,1-3H3

InChI Key

HKYOHTPYOYXZDV-UHFFFAOYSA-N

Formula

C12H15Cl3O

SMILES

CC(C)(C)COCc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

281.61

• 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°	26.08	kJ/mol	Joback Calculated Property
logPoct/wat	5.210		Crippen Calculated Property
McVol	198.770	ml/mol	McGowan Calculated Property
Inp	[1672.00; 1672.00]
Inp	1672.00		NIST
Inp	1672.00		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	[264.60; 555.55]	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			4.06720e+01
Coefficient B			9.69460e-01
Coefficient C			-5.81080e-04
Coefficient D			1.26500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	264.60	J/mol×K	273.00	Calculated Property
Cp,gas	316.52	J/mol×K	353.78	Calculated Property
Cp,gas	362.61	J/mol×K	434.56	Calculated Property
Cp,gas	403.26	J/mol×K	515.33	Calculated Property
Cp,gas	438.89	J/mol×K	596.11	Calculated Property
Cp,gas	469.88	J/mol×K	676.89	Calculated Property
Cp,gas	496.65	J/mol×K	757.67	Calculated Property
Cp,gas	519.58	J/mol×K	838.44	Calculated Property
Cp,gas	539.08	J/mol×K	919.22	Calculated Property
Cp,gas	555.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009604; 0.0001512]	Pa×s	[403.39; 610.75]	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			-1.23935e+01
Coefficient B			2.19659e+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.			403.39
Temperature range, max.			610.75
η	0.0009604	Pa×s	403.39	Calculated Property
η	0.0007156	Pa×s	426.43	Calculated Property
η	0.0005495	Pa×s	449.47	Calculated Property
η	0.0004330	Pa×s	472.51	Calculated Property
η	0.0003489	Pa×s	495.55	Calculated Property
η	0.0002865	Pa×s	518.59	Calculated Property
η	0.0002393	Pa×s	541.63	Calculated Property
η	0.0002028	Pa×s	564.67	Calculated Property
η	0.0001741	Pa×s	587.71	Calculated Property
η	0.0001512	Pa×s	610.75	Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6-Trichlorobenzyl alcohol, neopentyl ether.

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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