Chemical Properties of 2,3,5-Trimethylphenol, isoBOC

InChI

InChI=1S/C14H20O3/c1-9(2)8-16-14(15)17-13-7-10(3)6-11(4)12(13)5/h6-7,9H,8H2,1-5H3

InChI Key

UUFJROFSSYKOPR-UHFFFAOYSA-N

Formula

C14H20O3

SMILES

Cc1cc(C)c(C)c(OC(=O)OCC(C)C)c1

Molecular Weight¹

236.31

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	26.92	kJ/mol	Joback Calculated Property
logPoct/wat	3.783		Crippen Calculated Property
McVol	197.670	ml/mol	McGowan Calculated Property
Inp	[1676.00; 1676.00]
Inp	1676.00		NIST
Inp	1676.00		NIST
Tboil	562.60	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[284.30; 641.10]	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			4.83810e+01
Coefficient B			9.64400e-01
Coefficient C			-3.65480e-04
Coefficient D			-6.20000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	284.30	J/mol×K	273.00	Calculated Property
Cp,gas	343.55	J/mol×K	353.78	Calculated Property
Cp,gas	397.94	J/mol×K	434.56	Calculated Property
Cp,gas	447.46	J/mol×K	515.33	Calculated Property
Cp,gas	492.08	J/mol×K	596.11	Calculated Property
Cp,gas	531.79	J/mol×K	676.89	Calculated Property
Cp,gas	566.57	J/mol×K	757.67	Calculated Property
Cp,gas	596.39	J/mol×K	838.44	Calculated Property
Cp,gas	621.24	J/mol×K	919.22	Calculated Property
Cp,gas	641.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011680; 0.0001272]	Pa×s	[361.08; 591.02]	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			-1.24519e+01
Coefficient B			2.05795e+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.			361.08
Temperature range, max.			591.02
η	0.0011680	Pa×s	361.08	Calculated Property
η	0.0008015	Pa×s	386.63	Calculated Property
η	0.0005762	Pa×s	412.18	Calculated Property
η	0.0004306	Pa×s	437.73	Calculated Property
η	0.0003322	Pa×s	463.28	Calculated Property
η	0.0002634	Pa×s	488.83	Calculated Property
η	0.0002137	Pa×s	514.38	Calculated Property
η	0.0001768	Pa×s	539.93	Calculated Property
η	0.0001489	Pa×s	565.47	Calculated Property
η	0.0001272	Pa×s	591.02	Calculated Property

Similar Compounds

Find more compounds similar to 2,3,5-Trimethylphenol, isoBOC.

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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