Chemical Properties of 1,3-Benzenedicarboxylic acid, diethyl ester (CAS 636-53-3)

InChI

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

InChI Key

JLVWYWVLMFVCDI-UHFFFAOYSA-N

Formula

C12H14O4

SMILES

CCOC(=O)c1cccc(C(=O)OCC)c1

Molecular Weight¹

222.24

CAS

636-53-3

Other Names

• Diethyl isophthalate
• Diethyl isophthlate
• Isophthalic acid, diethyl ester

• 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_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	0.6940		Relay (1.0) Calculated Property
ΔfH°gas	-694.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.23	kJ/mol	Joback Calculated Property
ΔvapH°	74.68	kJ/mol	Relay (1.0) Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
log10WS	-3.45		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	[1606.00; 1638.00]
Inp	1638.00		NIST
Inp	1638.00		NIST
Inp	1606.00		NIST
Tboil	[558.00; 575.20]	K
Tboil	575.20	K	NIST
Tboil	558.00	K	NIST
Tboil	575.15 ± 1.00	K	NIST
Tc	755.73	K	Relay (1.0) Calculated Property
Tfus	284.60	K	NIST
Vc	0.648	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	[428.56; 498.72]	J/mol×K	[622.26; 829.93]
Cp,gas	428.56	J/mol×K	622.26	Joback Calculated Property
Cp,gas	442.44	J/mol×K	656.87	Joback Calculated Property
Cp,gas	455.45	J/mol×K	691.48	Joback Calculated Property
Cp,gas	467.57	J/mol×K	726.09	Joback Calculated Property
Cp,gas	478.83	J/mol×K	760.70	Joback Calculated Property
Cp,gas	489.21	J/mol×K	795.32	Joback Calculated Property
Cp,gas	498.72	J/mol×K	829.93	Joback Calculated Property
η	[0.0001220; 0.0019623]	Pa×s	[348.60; 622.26]
η	0.0019623	Pa×s	348.60	Joback Calculated Property
η	0.0009448	Pa×s	394.21	Joback Calculated Property
η	0.0005294	Pa×s	439.82	Joback Calculated Property
η	0.0003308	Pa×s	485.43	Joback Calculated Property
η	0.0002240	Pa×s	531.04	Joback Calculated Property
η	0.0001614	Pa×s	576.65	Joback Calculated Property
η	0.0001220	Pa×s	622.26	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 1,3-Benzenedicarboxylic acid, diethyl 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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