Chemical Properties of 4-(1-Carboxyethyl)benzoic acid, dimethyl

InChI

InChI=1S/C12H14O4/c1-8(11(13)15-2)9-4-6-10(7-5-9)12(14)16-3/h4-8H,1-3H3

InChI Key

LMGDXEZEUHTSEE-UHFFFAOYSA-N

Formula

C12H14O4

SMILES

COC(=O)c1ccc(C(C)C(=O)OC)cc1

Molecular Weight¹

222.24

• 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	0.6209		Relay (1.0) Calculated Property
ΔfH°gas	-669.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.70	kJ/mol	Joback Calculated Property
ΔvapH°	83.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
log10WS	-2.67		Relay (1.0) Calculated Property
logPoct/wat	1.750		Crippen Calculated Property
McVol	171.060	ml/mol	McGowan Calculated Property
Pc	2412.37	kPa	Joback Calculated Property
Inp	[1618.00; 1618.00]
Inp	1618.00		NIST
Inp	1618.00		NIST
Tboil	554.42	K	Relay (1.0) Calculated Property
Tc	762.73	K	Relay (1.0) Calculated Property
Tfus	311.69	K	Relay (1.0) Calculated Property
Vc	0.620	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	[429.02; 500.42]	J/mol×K	[621.82; 833.60]
Cp,gas	429.02	J/mol×K	621.82	Joback Calculated Property
Cp,gas	443.22	J/mol×K	657.12	Joback Calculated Property
Cp,gas	456.50	J/mol×K	692.41	Joback Calculated Property
Cp,gas	468.86	J/mol×K	727.71	Joback Calculated Property
Cp,gas	480.29	J/mol×K	763.01	Joback Calculated Property
Cp,gas	490.81	J/mol×K	798.30	Joback Calculated Property
Cp,gas	500.42	J/mol×K	833.60	Joback Calculated Property
η	[0.0001137; 0.0025535]	Pa×s	[333.60; 621.82]
η	0.0025535	Pa×s	333.60	Joback Calculated Property
η	0.0010968	Pa×s	381.64	Joback Calculated Property
η	0.0005691	Pa×s	429.67	Joback Calculated Property
η	0.0003369	Pa×s	477.71	Joback Calculated Property
η	0.0002195	Pa×s	525.75	Joback Calculated Property
η	0.0001537	Pa×s	573.78	Joback Calculated Property
η	0.0001137	Pa×s	621.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(1-Carboxyethyl)benzoic acid, dimethyl.

Sources

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

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