Chemical Properties of Decanedioic acid, dimethyl ester (CAS 106-79-6)

InChI

InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3

InChI Key

ALOUNLDAKADEEB-UHFFFAOYSA-N

Formula

C12H22O4

SMILES

COC(=O)CCCCCCCCC(=O)OC

Molecular Weight¹

230.30

CAS

106-79-6

Other Names

• Decanedioic acid, methyl ester
• Dimethyl octane-1,8-dicarboxylate
• Methyl sebacate
• decadioic acid, dimethyl ester
• decandioic acid, dimethyl ester
• dimethyl decanedioate
• dimethyl sebacate
• sebacic 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.7681		Relay (1.0) Calculated Property
ΔcH°solid	-6844.20	kJ/mol	NIST
ΔfH°gas	-892.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.57	kJ/mol	Joback Calculated Property
ΔvapH°	86.40 ± 0.30	kJ/mol	NIST
IE	9.49	eV	Relay (1.0) Calculated Property
log10WS	-3.28		Aq. Solubility Prediction
logPoct/wat	2.453		Crippen Calculated Property
McVol	194.820	ml/mol	McGowan Calculated Property
Pc	2080.00	kPa	Vapor Pressures, Enthalpies of Vaporization, and Critical Parameters of a Series of Linear Aliphatic Dimethyl Esters of Dicarboxylic Acids
Inp	[279.26; 1650.50]
Inp	1650.00		NIST
Inp	1613.00		NIST
Inp	1614.00		NIST
Inp	1646.00		NIST
Inp	1627.00		NIST
Inp	1645.00		NIST
Inp	1611.00		NIST
Inp	1612.00		NIST
Inp	1619.00		NIST
Inp	1631.00		NIST
Inp	1620.00		NIST
Inp	1649.00		NIST
Inp	1619.00		NIST
Inp	1650.50		NIST
Inp	1650.00		NIST
Inp	1616.00		NIST
Inp	1612.00		NIST
Inp	1612.00		NIST
Inp	1616.00		NIST
Inp	1615.00		NIST
Inp	1645.00		NIST
Inp	1634.00		NIST
Inp	Outlier 282.90		NIST
Inp	Outlier 283.00		NIST
Inp	Outlier 279.26		NIST
Inp	Outlier 282.90		NIST
Inp	1616.00		NIST
Inp	1613.00		NIST
I	[2195.00; 2220.00]
I	2212.00		NIST
I	2220.00		NIST
I	2195.00		NIST
I	2212.00		NIST
Tboil	544.08	K	Relay (1.0) Calculated Property
Tc	718.44	K	Relay (1.0) Calculated Property
Tfus	[299.55; 303.53]	K
Tfus	Outlier 303.53	K	Aq. Solubility Prediction
Tfus	301.20 ± 2.00	K	NIST
Tfus	299.95 ± 0.50	K	NIST
Tfus	300.20 ± 1.50	K	NIST
Tfus	299.60 ± 2.00	K	NIST
Tfus	299.55 ± 0.50	K	NIST
Vc	0.755	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	[503.80; 583.63]	J/mol×K	[590.60; 763.05]
Cp,gas	503.80	J/mol×K	590.60	Joback Calculated Property
Cp,gas	518.78	J/mol×K	619.34	Joback Calculated Property
Cp,gas	533.09	J/mol×K	648.08	Joback Calculated Property
Cp,gas	546.72	J/mol×K	676.83	Joback Calculated Property
Cp,gas	559.69	J/mol×K	705.57	Joback Calculated Property
Cp,gas	571.99	J/mol×K	734.31	Joback Calculated Property
Cp,gas	583.63	J/mol×K	763.05	Joback Calculated Property
η	[0.0001277; 0.0038638]	Pa×s	[309.66; 590.60]
η	0.0038638	Pa×s	309.66	Joback Calculated Property
η	0.0015070	Pa×s	356.48	Joback Calculated Property
η	0.0007314	Pa×s	403.31	Joback Calculated Property
η	0.0004126	Pa×s	450.13	Joback Calculated Property
η	0.0002592	Pa×s	496.95	Joback Calculated Property
η	0.0001765	Pa×s	543.78	Joback Calculated Property
η	0.0001277	Pa×s	590.60	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[431.20; 448.20]	K	[1.30; 2.70]
Tboilr	431.20	K	1.30	NIST
Tboilr	448.20	K	2.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[407.38; 599.00]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			2.07093e+01
Coefficient B			-1.19940e+04
Coefficient C			1.79937e+02
Temperature range, min.			407.38
Temperature range, max.			599.00
Pvap	1.33	kPa	407.38	Calculated Property
Pvap	2.72	kPa	428.67	Calculated Property
Pvap	5.30	kPa	449.96	Calculated Property
Pvap	9.88	kPa	471.25	Calculated Property
Pvap	17.71	kPa	492.54	Calculated Property
Pvap	30.61	kPa	513.84	Calculated Property
Pvap	51.22	kPa	535.13	Calculated Property
Pvap	83.18	kPa	556.42	Calculated Property
Pvap	131.47	kPa	577.71	Calculated Property
Pvap	202.65	kPa	599.00	Calculated Property

Similar Compounds

Find more compounds similar to Decanedioic acid, dimethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Vapor Pressures, Enthalpies of Vaporization, and Critical Parameters of a Series of Linear Aliphatic Dimethyl Esters of Dicarboxylic Acids
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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