Chemical Properties of 1,3,5-Benzenetricarboxylic acid, triethyl ester (CAS 4105-92-4)

InChI

InChI=1S/C15H18O6/c1-4-19-13(16)10-7-11(14(17)20-5-2)9-12(8-10)15(18)21-6-3/h7-9H,4-6H2,1-3H3

InChI Key

KXGOWZRHSOJOLF-UHFFFAOYSA-N

Formula

C15H18O6

SMILES

CCOC(=O)c1cc(C(=O)OCC)cc(C(=O)OCC)c1

Molecular Weight¹

294.30

CAS

4105-92-4

Other Names

• Triethyl 1,3,5-benzenetricarboxylate
• Triethyl trimesate
• Trimesic acid triethyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.8819		Relay (1.0) Calculated Property
ΔfG°	-762.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-1090.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.98	kJ/mol	Joback Calculated Property
ΔvapH°	83.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.56	eV	Relay (1.0) Calculated Property
log10WS	-4.03		Relay (1.0) Calculated Property
logPoct/wat	2.217		Crippen Calculated Property
McVol	220.770	ml/mol	McGowan Calculated Property
Pc	1823.17	kPa	Joback Calculated Property
Inp	[2066.00; 2066.00]
Inp	2066.00		NIST
Inp	2066.00		NIST
Tboil	615.19	K	Relay (1.0) Calculated Property
Tc	807.98	K	Relay (1.0) Calculated Property
Tfus	318.02	K	Relay (1.0) Calculated Property
Vc	0.841	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[320.55; 692.91]	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			6.01730e+01
Coefficient B			1.06656e+00
Coefficient C			-4.05520e-04
Coefficient D			-2.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	320.55	J/mol×K	273.00	Calculated Property
Cp,gas	385.49	J/mol×K	353.78	Calculated Property
Cp,gas	444.75	J/mol×K	434.56	Calculated Property
Cp,gas	498.24	J/mol×K	515.33	Calculated Property
Cp,gas	545.87	J/mol×K	596.11	Calculated Property
Cp,gas	587.54	J/mol×K	676.89	Calculated Property
Cp,gas	623.17	J/mol×K	757.67	Calculated Property
Cp,gas	652.67	J/mol×K	838.44	Calculated Property
Cp,gas	675.95	J/mol×K	919.22	Calculated Property
Cp,gas	692.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008388; 0.0000888]	Pa×s	[437.26; 670.46]	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			-1.35394e+01
Coefficient B			2.82290e+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.			437.26
Temperature range, max.			670.46
η	0.0008388	Pa×s	437.26	Calculated Property
η	0.0005846	Pa×s	463.17	Calculated Property
η	0.0004232	Pa×s	489.08	Calculated Property
η	0.0003166	Pa×s	514.99	Calculated Property
η	0.0002435	Pa×s	540.90	Calculated Property
η	0.0001918	Pa×s	566.82	Calculated Property
η	0.0001543	Pa×s	592.73	Calculated Property
η	0.0001264	Pa×s	618.64	Calculated Property
η	0.0001052	Pa×s	644.55	Calculated Property
η	0.0000888	Pa×s	670.46	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5-Benzenetricarboxylic acid, triethyl ester.

Sources

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

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