Chemical Properties of Heptanedioic acid, dimethyl ester (CAS 1732-08-7)

InChI

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

InChI Key

SHWINQXIGSEZAP-UHFFFAOYSA-N

Formula

C9H16O4

SMILES

COC(=O)CCCCCC(=O)OC

Molecular Weight¹

188.22

CAS

1732-08-7

Other Names

• Dimethyl ester of heptanedioic acid
• Heptanedioic acid, methyl ester
• dimethyl 1,7-heptanedioate
• dimethyl heptanedioate
• dimethyl pimelate
• pimelic 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 : 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	0.6582		Relay (1.0) Calculated Property
ΔcH°solid	-4920.40	kJ/mol	NIST
ΔfH°gas	-835.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.80	kJ/mol	Joback Calculated Property
ΔvapH°	73.50 ± 0.30	kJ/mol	NIST
IE	9.70	eV	Relay (1.0) Calculated Property
log10WS	-1.81		Relay (1.0) Calculated Property
logPoct/wat	1.283		Crippen Calculated Property
McVol	152.550	ml/mol	McGowan Calculated Property
Pc	2370.00	kPa	Vapor Pressures, Enthalpies of Vaporization, and Critical Parameters of a Series of Linear Aliphatic Dimethyl Esters of Dicarboxylic Acids
Inp	[229.76; 1346.00]
Inp	1313.00		NIST
Inp	1346.00		NIST
Inp	1345.00		NIST
Inp	1310.00		NIST
Inp	1308.00		NIST
Inp	1307.00		NIST
Inp	1345.00		NIST
Inp	1313.00		NIST
Inp	1344.70		NIST
Inp	1308.00		NIST
Inp	1309.00		NIST
Inp	1309.00		NIST
Inp	1313.00		NIST
Inp	Outlier 229.76		NIST
Inp	1344.70		NIST
Inp	1308.00		NIST
Inp	Outlier 229.76		NIST
I	[1874.00; 1909.00]
I	1874.00		NIST
I	1909.00		NIST
I	1908.00		NIST
I	1908.00		NIST
I	1874.00		NIST
Tboil	508.76	K	Relay (1.0) Calculated Property
Tc	680.97	K	Relay (1.0) Calculated Property
Tfus	255.30 ± 0.60	K	NIST
Vc	0.588	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

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[394.70; 407.00]	K	[1.50; 2.40]
Tboilr	394.70	K	1.50	NIST
Tboilr	407.00 ± 1.00	K	2.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[229.08; 499.87]	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			4.55250e+01
Coefficient B			7.49240e-01
Coefficient C			-2.76600e-04
Coefficient D			-1.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	229.08	J/mol×K	273.00	Calculated Property
Cp,gas	275.16	J/mol×K	353.78	Calculated Property
Cp,gas	317.38	J/mol×K	434.56	Calculated Property
Cp,gas	355.67	J/mol×K	515.33	Calculated Property
Cp,gas	389.99	J/mol×K	596.11	Calculated Property
Cp,gas	420.27	J/mol×K	676.89	Calculated Property
Cp,gas	446.46	J/mol×K	757.67	Calculated Property
Cp,gas	468.49	J/mol×K	838.44	Calculated Property
Cp,gas	486.31	J/mol×K	919.22	Calculated Property
Cp,gas	499.86	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0087302; 0.0002325]	Pa×s	[255.30; 488.91]	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			-1.23294e+01
Coefficient B			1.93732e+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.			255.30
Temperature range, max.			488.91
η	0.0087302	Pa×s	255.30	Calculated Property
η	0.0043339	Pa×s	281.26	Calculated Property
η	0.0024218	Pa×s	307.21	Calculated Property
η	0.0014817	Pa×s	333.17	Calculated Property
η	0.0009733	Pa×s	359.13	Calculated Property
η	0.0006766	Pa×s	385.08	Calculated Property
η	0.0004924	Pa×s	411.04	Calculated Property
η	0.0003722	Pa×s	437.00	Calculated Property
η	0.0002903	Pa×s	462.95	Calculated Property
η	0.0002325	Pa×s	488.91	Calculated Property

Similar Compounds

Find more compounds similar to Heptanedioic acid, dimethyl ester.

Sources

• 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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