Chemical Properties of Pentanedioic acid, diethyl ester (CAS 818-38-2)

InChI

InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3

InChI Key

OUWSNHWQZPEFEX-UHFFFAOYSA-N

Formula

C9H16O4

SMILES

CCOC(=O)CCCC(=O)OCC

Molecular Weight¹

188.22

CAS

818-38-2

Other Names

• DIETHYL GLUTARATE
• DIETHYL PENTANEDIOATE
• Ethyl glutarate
• Glutaric acid, diethyl ester
• Propane-1,3-dicarboxylic acid diethyl ester
• diethyl pentandioate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.6445		Relay (1.0) Calculated Property
ΔfG°	-442.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-869.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.64	kJ/mol	Joback Calculated Property
ΔvapH°	66.25	kJ/mol	Relay (1.0) Calculated Property
IE	9.62	eV	Relay (1.0) Calculated Property
log10WS	-1.33		Aq. Solubility Prediction
logPoct/wat	1.283		Crippen Calculated Property
McVol	152.550	ml/mol	McGowan Calculated Property
Pc	2525.19	kPa	Joback Calculated Property
Inp	[1247.00; 1292.00]
Inp	1280.00		NIST
Inp	1283.00		NIST
Inp	1292.00		NIST
Inp	1282.10		NIST
Inp	1281.00		NIST
Inp	1284.00		NIST
Inp	Outlier 1247.00		NIST
Inp	1283.00		NIST
Inp	1284.00		NIST
Inp	1279.00		NIST
Inp	1281.00		NIST
Inp	1283.00		NIST
Inp	1292.00		NIST
Inp	1280.00		NIST
I	[1763.00; 1780.00]
I	1780.00		NIST
I	1768.00		NIST
I	1774.00		NIST
I	1768.00		NIST
I	1780.00		NIST
I	1763.00		NIST
I	1774.00		NIST
I	1780.00		NIST
I	1774.00		NIST
I	1768.00		NIST
Tboil	[506.83; 510.20]	K
Tboil	506.83	K	KDB
Tboil	509.60	K	Liquid-liquid equilibria of (water + butyric acid + diethyl succinate or diethyl glutarate or diethyl adipate) ternary systems
Tboil	509.60	K	(Liquid + liquid) equilibria of (water + propionic acid + diethyl succinate or diethyl glutarate or diethyl adipate) ternary systems
Tboil	509.65	K	Liquid-Liquid Equilibria of (Water + Acetic Acid + Diethyl Succinate or Diethyl Glutarate or Diethyl Adipate) Ternary Systems
Tboil	510.20	K	NIST
Tc	682.00	K	Vapor-liquid critical temperatures and pressures of dicarboxylic acid diethyl esters
Tfus	249.05	K	Aq. Solubility Prediction
Vc	0.595	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[368.05; 435.00]	J/mol×K	[557.90; 739.72]
Cp,gas	368.05	J/mol×K	557.90	Joback Calculated Property
Cp,gas	380.43	J/mol×K	588.20	Joback Calculated Property
Cp,gas	392.33	J/mol×K	618.51	Joback Calculated Property
Cp,gas	403.74	J/mol×K	648.81	Joback Calculated Property
Cp,gas	414.66	J/mol×K	679.11	Joback Calculated Property
Cp,gas	425.08	J/mol×K	709.42	Joback Calculated Property
Cp,gas	435.00	J/mol×K	739.72	Joback Calculated Property
η	[0.0002089; 0.0019834]	Pa×s	[335.51; 557.90]
η	0.0019834	Pa×s	335.51	Joback Calculated Property
η	0.0011310	Pa×s	372.57	Joback Calculated Property
η	0.0007139	Pa×s	409.64	Joback Calculated Property
η	0.0004864	Pa×s	446.70	Joback Calculated Property
η	0.0003515	Pa×s	483.77	Joback Calculated Property
η	0.0002660	Pa×s	520.84	Joback Calculated Property
η	0.0002089	Pa×s	557.90	Joback Calculated Property
ΔvapH	55.70	kJ/mol	424.00	NIST
Pvap	[3.52e-03; 0.17]	kPa	[298.30; 347.90]
Pvap	3.52e-03	kPa	298.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	5.75e-03	kPa	303.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	8.77e-03	kPa	308.60	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.01	kPa	311.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.01	kPa	313.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.02	kPa	316.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.02	kPa	318.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.02	kPa	318.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.03	kPa	322.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.03	kPa	323.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.04	kPa	328.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.06	kPa	333.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.09	kPa	338.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.12	kPa	343.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
Pvap	0.17	kPa	347.90	Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[382.63; 534.27]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.76176e+01
Coefficient B			-6.43695e+03
Coefficient C			-1.11990e+01
Temperature range, min.			382.63
Temperature range, max.			534.27
Pvap	1.33	kPa	382.63	Calculated Property
Pvap	2.83	kPa	399.48	Calculated Property
Pvap	5.63	kPa	416.33	Calculated Property
Pvap	10.63	kPa	433.18	Calculated Property
Pvap	19.09	kPa	450.03	Calculated Property
Pvap	32.83	kPa	466.87	Calculated Property
Pvap	54.33	kPa	483.72	Calculated Property
Pvap	86.85	kPa	500.57	Calculated Property
Pvap	134.55	kPa	517.42	Calculated Property
Pvap	202.67	kPa	534.27	Calculated Property
Pvap	[0.13; 101.31]	kPa	[338.15; 510.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			2.84059e+01
Coefficient B			-7.19382e+03
Coefficient C			-1.58556e+00
Coefficient D			7.65275e-07
Temperature range, min.			338.15
Temperature range, max.			510.15
Pvap	0.13	kPa	338.15	Calculated Property
Pvap	0.39	kPa	357.26	Calculated Property
Pvap	1.00	kPa	376.37	Calculated Property
Pvap	2.35	kPa	395.48	Calculated Property
Pvap	5.10	kPa	414.59	Calculated Property
Pvap	10.33	kPa	433.71	Calculated Property
Pvap	19.68	kPa	452.82	Calculated Property
Pvap	35.55	kPa	471.93	Calculated Property
Pvap	61.27	kPa	491.04	Calculated Property
Pvap	101.31	kPa	510.15	Calculated Property

Similar Compounds

Find more compounds similar to Pentanedioic acid, diethyl ester.

Mixtures

• Butanoic acid + Pentanedioic acid, diethyl ester + Water
• Pentanedioic acid, diethyl ester + Water
• Pentanedioic acid, diethyl ester + Propanoic acid + Water
• Pentanedioic acid, diethyl ester + Acetic acid + Water

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Liquid-liquid equilibria of (water + butyric acid + diethyl succinate or diethyl glutarate or diethyl adipate) ternary systems
• (Liquid + liquid) equilibria of (water + propionic acid + diethyl succinate or diethyl glutarate or diethyl adipate) ternary systems
• Vapor-liquid critical temperatures and pressures of dicarboxylic acid diethyl esters
• Vapor Pressures and Enthalpies of Vaporization of a Series of the Symmetric Linear n-Alkyl Esters of Dicarboxylic Acids
• Liquid-Liquid Equilibria of (Water + Acetic Acid + Diethyl Succinate or Diethyl Glutarate or Diethyl Adipate) Ternary Systems
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.