Chemical Properties of Benzonitrile, 3,4,5-trimethoxy-

InChI

InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3

InChI Key

OSBQUSPVORCDCU-UHFFFAOYSA-N

Formula

C10H11NO3

SMILES

COc1cc(C#N)cc(OC)c1OC

Molecular Weight¹

193.20

Other Names

• 2,4,5-Trimethoxybenzonitrile
• 3,4,5-Trimethoxybenzenecarbonitrile
• 3,4,5-Trimethoxybenzonitrile

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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_boilr : Boiling point at reduced pressure (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, Enthalpy of vaporization at standard conditions, 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.60; 439.57]	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			9.62900e+01
Coefficient B			4.41660e-01
Coefficient C			1.37200e-05
Coefficient D			-1.12100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.60	J/mol×K	273.00	Calculated Property
Cp,gas	249.29	J/mol×K	353.78	Calculated Property
Cp,gas	281.61	J/mol×K	434.56	Calculated Property
Cp,gas	312.19	J/mol×K	515.33	Calculated Property
Cp,gas	340.70	J/mol×K	596.11	Calculated Property
Cp,gas	366.76	J/mol×K	676.89	Calculated Property
Cp,gas	390.04	J/mol×K	757.67	Calculated Property
Cp,gas	410.17	J/mol×K	838.44	Calculated Property
Cp,gas	426.80	J/mol×K	919.22	Calculated Property
Cp,gas	439.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, 3,4,5-trimethoxy-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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