Chemical Properties of Benzoic acid, 3,4-dimethyl-, methyl ester (CAS 38404-42-1)

InChI

InChI=1S/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3

InChI Key

PTSSKYUSCIALKU-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

COC(=O)c1ccc(C)c(C)c1

Molecular Weight¹

164.20

CAS

38404-42-1

Other Names

• 3,4-(CH3)3-C6H3-CO2CH3
• Methyl 3,4-dimethylbenzoate

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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	0.5303		Relay (1.0) Calculated Property
PAff	868.50	kJ/mol	NIST
BasG	837.50	kJ/mol	NIST
ΔfH°gas	-347.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.29	kJ/mol	Joback Calculated Property
ΔvapH°	71.78	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-3.14		Relay (1.0) Calculated Property
logPoct/wat	2.090		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	2853.57	kPa	Joback Calculated Property
Inp	[231.10; 1357.00]
Inp	1357.00		NIST
Inp	1352.00		NIST
Inp	1311.00		NIST
Inp	231.10		NIST
Tboil	509.97	K	Relay (1.0) Calculated Property
Tc	723.32	K	Relay (1.0) Calculated Property
Tfus	300.76	K	Relay (1.0) Calculated Property
Vc	0.501	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	[296.21; 365.53]	J/mol×K	[523.26; 735.49]
Cp,gas	296.21	J/mol×K	523.26	Joback Calculated Property
Cp,gas	309.48	J/mol×K	558.63	Joback Calculated Property
Cp,gas	322.06	J/mol×K	594.00	Joback Calculated Property
Cp,gas	333.94	J/mol×K	629.38	Joback Calculated Property
Cp,gas	345.14	J/mol×K	664.75	Joback Calculated Property
Cp,gas	355.67	J/mol×K	700.12	Joback Calculated Property
Cp,gas	365.53	J/mol×K	735.49	Joback Calculated Property
η	[0.0001863; 0.0018634]	Pa×s	[296.25; 523.26]
η	0.0018634	Pa×s	296.25	Joback Calculated Property
η	0.0010215	Pa×s	334.08	Joback Calculated Property
η	0.0006328	Pa×s	371.92	Joback Calculated Property
η	0.0004282	Pa×s	409.75	Joback Calculated Property
η	0.0003096	Pa×s	447.59	Joback Calculated Property
η	0.0002354	Pa×s	485.43	Joback Calculated Property
η	0.0001863	Pa×s	523.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3,4-dimethyl-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback 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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