Chemical Properties of Pentanedioic acid, 3-hydroxy-3-(methoxycarbonylmethyl), dimethyl ester

InChI

InChI=1S/C10H16O7/c1-15-7(11)4-10(14,5-8(12)16-2)6-9(13)17-3/h14H,4-6H2,1-3H3

InChI Key

INSYEQUXCNXBRN-UHFFFAOYSA-N

Formula

C10H16O7

SMILES

COC(=O)CC(O)(CC(=O)OC)CC(=O)OC

Molecular Weight¹

248.23

• 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_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	0.8466		Relay (1.0) Calculated Property
ΔfH°gas	-1351.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.44	kJ/mol	Joback Calculated Property
ΔvapH°	88.74	kJ/mol	Relay (1.0) Calculated Property
IE	9.89	eV	Relay (1.0) Calculated Property
log10WS	-0.10		Relay (1.0) Calculated Property
logPoct/wat	-0.593		Crippen Calculated Property
McVol	179.950	ml/mol	McGowan Calculated Property
Pc	2374.90	kPa	Joback Calculated Property
Inp	[1496.00; 1496.00]
Inp	1496.00		NIST
Inp	1496.00		NIST
Tboil	557.07	K	Relay (1.0) Calculated Property
Tc	747.39	K	Relay (1.0) Calculated Property
Tfus	335.94	K	Relay (1.0) Calculated Property
Vc	0.652	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[277.67; 579.70]	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			5.08430e+01
Coefficient B			9.49260e-01
Coefficient C			-4.38600e-04
Coefficient D			1.82000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	277.67	J/mol×K	273.00	Calculated Property
Cp,gas	332.58	J/mol×K	353.78	Calculated Property
Cp,gas	382.02	J/mol×K	434.56	Calculated Property
Cp,gas	426.04	J/mol×K	515.33	Calculated Property
Cp,gas	464.71	J/mol×K	596.11	Calculated Property
Cp,gas	498.07	J/mol×K	676.89	Calculated Property
Cp,gas	526.20	J/mol×K	757.67	Calculated Property
Cp,gas	549.14	J/mol×K	838.44	Calculated Property
Cp,gas	566.96	J/mol×K	919.22	Calculated Property
Cp,gas	579.70	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0026521; 0.0000488]	Pa×s	[392.69; 611.84]	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			-1.70896e+01
Coefficient B			4.38133e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			392.69
Temperature range, max.			611.84
η	0.0026521	Pa×s	392.69	Calculated Property
η	0.0013825	Pa×s	417.04	Calculated Property
η	0.0007744	Pa×s	441.39	Calculated Property
η	0.0004609	Pa×s	465.74	Calculated Property
η	0.0002888	Pa×s	490.09	Calculated Property
η	0.0001891	Pa×s	514.44	Calculated Property
η	0.0001287	Pa×s	538.79	Calculated Property
η	0.0000906	Pa×s	563.14	Calculated Property
η	0.0000656	Pa×s	587.49	Calculated Property
η	0.0000488	Pa×s	611.84	Calculated Property

Similar Compounds

Find more compounds similar to Pentanedioic acid, 3-hydroxy-3-(methoxycarbonylmethyl), dimethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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