Chemical Properties of 1,4-Benzenedicarboxylic acid, diethyl ester (CAS 636-09-9)

InChI

InChI=1S/C12H14O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

InChI Key

ONIHPYYWNBVMID-UHFFFAOYSA-N

Formula

C12H14O4

SMILES

CCOC(=O)c1ccc(C(=O)OCC)cc1

Molecular Weight¹

222.24

CAS

636-09-9

Other Names

• Diethyl ester of 1,4-Benzenedicarboxylic acid
• Diethyl p-phthalate
• Diethyl terephthalate
• Terephthalic acid, diethyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fusH : Enthalpy of fusion at a given temperature (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_boilr : Boiling point at reduced pressure (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	0.7007		Relay (1.0) Calculated Property
ΔfG°	-467.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-699.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.23	kJ/mol	Joback Calculated Property
ΔvapH°	83.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
log10WS	-3.51		Relay (1.0) Calculated Property
logPoct/wat	2.040		Crippen Calculated Property
McVol	171.060	ml/mol	McGowan Calculated Property
Pc	2393.53	kPa	Joback Calculated Property
Inp	[1613.00; 1650.00]
Inp	1649.00		NIST
Inp	1650.00		NIST
Inp	Outlier 1613.00		NIST
Inp	1650.00		NIST
Inp	1649.00		NIST
Inp	1650.00		NIST
Tboil	575.15 ± 1.00	K	NIST
Tc	753.01	K	Relay (1.0) Calculated Property
Tfus	[316.35; 317.65]	K
Tfus	317.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	317.00	K	NIST
Tfus	316.35 ± 0.60	K	NIST
Vc	0.650	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	381.00	J/mol×K	320.00	NIST
ΔfusH	[24.69; 24.69]	kJ/mol	[317.20; 317.20]
ΔfusH	24.69	kJ/mol	317.20	NIST
ΔfusH	24.69	kJ/mol	317.20	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[415.00; 415.20]	K	[0.30; 0.30]
Tboilr	415.20	K	0.30	NIST
Tboilr	415.00	K	0.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[238.02; 533.07]	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			2.31920e+01
Coefficient B			8.95840e-01
Coefficient C			-4.03960e-04
Coefficient D			1.80000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	238.02	J/mol×K	273.00	Calculated Property
Cp,gas	290.36	J/mol×K	353.78	Calculated Property
Cp,gas	337.68	J/mol×K	434.56	Calculated Property
Cp,gas	380.03	J/mol×K	515.33	Calculated Property
Cp,gas	417.48	J/mol×K	596.11	Calculated Property
Cp,gas	450.07	J/mol×K	676.89	Calculated Property
Cp,gas	477.87	J/mol×K	757.67	Calculated Property
Cp,gas	500.93	J/mol×K	838.44	Calculated Property
Cp,gas	519.32	J/mol×K	919.22	Calculated Property
Cp,gas	533.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0036831; 0.0001569]	Pa×s	[317.00; 580.95]	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			-1.25502e+01
Coefficient B			2.20196e+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.			317.00
Temperature range, max.			580.95
η	0.0036831	Pa×s	317.00	Calculated Property
η	0.0020453	Pa×s	346.33	Calculated Property
η	0.0012450	Pa×s	375.66	Calculated Property
η	0.0008144	Pa×s	404.98	Calculated Property
η	0.0005641	Pa×s	434.31	Calculated Property
η	0.0004094	Pa×s	463.64	Calculated Property
η	0.0003086	Pa×s	492.97	Calculated Property
η	0.0002401	Pa×s	522.29	Calculated Property
η	0.0001919	Pa×s	551.62	Calculated Property
η	0.0001569	Pa×s	580.95	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Benzenedicarboxylic acid, diethyl ester.

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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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