Chemical Properties of p-Toluic acid, benzyl ester (CAS 5467-99-2)

InChI

InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)15(16)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChI Key

LNXGEZSXCGDUSD-UHFFFAOYSA-N

Formula

C15H14O2

SMILES

Cc1ccc(C(=O)OCc2ccccc2)cc1

Molecular Weight¹

226.27

CAS

5467-99-2

Other Names

• Benzyl 4-methylbenzoate

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6066		Relay (1.0) Calculated Property
ΔfH°gas	-182.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.67	kJ/mol	Joback Calculated Property
ΔvapH°	85.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.63	eV	Relay (1.0) Calculated Property
log10WS	-4.17		Relay (1.0) Calculated Property
logPoct/wat	3.352		Crippen Calculated Property
McVol	182.130	ml/mol	McGowan Calculated Property
Pc	2485.07	kPa	Joback Calculated Property
Inp	[1881.40; 1884.80]
Inp	1881.40		NIST
Inp	1881.40		NIST
Inp	1884.80		NIST
Tboil	595.17	K	Relay (1.0) Calculated Property
Tc	844.61	K	Relay (1.0) Calculated Property
Tfus	290.44	K	Relay (1.0) Calculated Property
Vc	0.674	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[461.65; 539.34]	J/mol×K	[659.36; 896.17]
Cp,gas	461.65	J/mol×K	659.36	Joback Calculated Property
Cp,gas	477.60	J/mol×K	698.83	Joback Calculated Property
Cp,gas	492.29	J/mol×K	738.30	Joback Calculated Property
Cp,gas	505.75	J/mol×K	777.77	Joback Calculated Property
Cp,gas	518.05	J/mol×K	817.23	Joback Calculated Property
Cp,gas	529.23	J/mol×K	856.70	Joback Calculated Property
Cp,gas	539.34	J/mol×K	896.17	Joback Calculated Property
η	[0.0001211; 0.0015971]	Pa×s	[366.50; 659.36]
η	0.0015971	Pa×s	366.50	Joback Calculated Property
η	0.0008071	Pa×s	415.31	Joback Calculated Property
η	0.0004709	Pa×s	464.12	Joback Calculated Property
η	0.0003044	Pa×s	512.93	Joback Calculated Property
η	0.0002122	Pa×s	561.74	Joback Calculated Property
η	0.0001568	Pa×s	610.55	Joback Calculated Property
η	0.0001211	Pa×s	659.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to p-Toluic acid, benzyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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