Chemical Properties of Octanedioic acid, dimethyl ester

InChI

InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3

InChI Key

LNLCRJXCNQABMV-UHFFFAOYSA-N

Formula

C10H18O4

SMILES

COC(=O)CCCCCCC(=O)OC

Molecular Weight¹

202.25

Other Names

• 1,8-octanedioic acid, dimethyl ester
• Dimethyl ester of octanedioic acid
• Octandioic acid, dimethyl ester
• dimethyl octanedioate
• dimethyl suberate
• suberic acid, dimethyl ester

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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.
• I_p : 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	0.6955		Relay (1.0) Calculated Property
ΔcH°solid	-5574.30	kJ/mol	NIST
ΔfH°gas	-855.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.39	kJ/mol	Joback Calculated Property
ΔvapH°	78.10 ± 0.20	kJ/mol	NIST
IE	9.66	eV	Relay (1.0) Calculated Property
log10WS	-2.30		Relay (1.0) Calculated Property
logPoct/wat	1.673		Crippen Calculated Property
McVol	166.640	ml/mol	McGowan Calculated Property
Pc	2300.00	kPa	Vapor Pressures, Enthalpies of Vaporization, and Critical Parameters of a Series of Linear Aliphatic Dimethyl Esters of Dicarboxylic Acids
Inp	[247.42; 1449.00]
Inp	1449.00		NIST
Inp	1448.00		NIST
Inp	1448.00		NIST
Inp	1412.00		NIST
Inp	1410.00		NIST
Inp	1410.00		NIST
Inp	1410.00		NIST
Inp	1409.00		NIST
Inp	1409.00		NIST
Inp	1407.00		NIST
Inp	1447.00		NIST
Inp	1416.00		NIST
Inp	1447.30		NIST
Inp	1446.00		NIST
Inp	1449.00		NIST
Inp	1410.00		NIST
Inp	1410.00		NIST
Inp	1410.00		NIST
Inp	1414.00		NIST
Inp	1412.00		NIST
Inp	Outlier 249.30		NIST
Inp	Outlier 249.30		NIST
Inp	Outlier 247.42		NIST
Inp	1409.00		NIST
Inp	1446.00		NIST
Inp	Outlier 249.30		NIST
Inp	1449.00		NIST
Inp	1410.00		NIST
Ip	[1973.00; 2010.00]
Ip	1973.00		NIST
Ip	2010.00		NIST
Ip	2010.00		NIST
Ip	1985.00		NIST
Ip	2010.00		NIST
Ip	2010.00		NIST
Tboil	541.20	K	NIST
Tc	694.17	K	Relay (1.0) Calculated Property
Tfus	270.05	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.644	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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[250.29; 551.46]	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			4.46160e+01
Coefficient B			8.44240e-01
Coefficient C			-3.31000e-04
Coefficient D			-6.40000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	250.29	J/mol×K	273.00	Calculated Property
Cp,gas	301.58	J/mol×K	353.78	Calculated Property
Cp,gas	348.45	J/mol×K	434.56	Calculated Property
Cp,gas	390.90	J/mol×K	515.33	Calculated Property
Cp,gas	428.90	J/mol×K	596.11	Calculated Property
Cp,gas	462.43	J/mol×K	676.89	Calculated Property
Cp,gas	491.47	J/mol×K	757.67	Calculated Property
Cp,gas	516.00	J/mol×K	838.44	Calculated Property
Cp,gas	536.00	J/mol×K	919.22	Calculated Property
Cp,gas	551.46	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0071985; 0.0002194]	Pa×s	[270.05; 503.86]	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			-1.24565e+01
Coefficient B			2.03148e+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.			270.05
Temperature range, max.			503.86
η	0.0071985	Pa×s	270.05	Calculated Property
η	0.0037199	Pa×s	296.03	Calculated Property
η	0.0021384	Pa×s	322.01	Calculated Property
η	0.0013352	Pa×s	347.99	Calculated Property
η	0.0008900	Pa×s	373.97	Calculated Property
η	0.0006254	Pa×s	399.95	Calculated Property
η	0.0004588	Pa×s	425.93	Calculated Property
η	0.0003488	Pa×s	451.90	Calculated Property
η	0.0002731	Pa×s	477.88	Calculated Property
η	0.0002194	Pa×s	503.86	Calculated Property

Similar Compounds

Find more compounds similar to Octanedioic acid, dimethyl 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
• Vapor Pressures, Enthalpies of Vaporization, and Critical Parameters of a Series of Linear Aliphatic Dimethyl Esters of Dicarboxylic Acids
• Joback Method
• McGowan Method
• NIST Webbook

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