Chemical Properties of Dimethyl 3-hydroxy-3-methylpentane-1,5-dioate (CAS 56652-39-2)

InChI

InChI=1S/C8H14O5/c1-8(11,4-6(9)12-2)5-7(10)13-3/h11H,4-5H2,1-3H3

InChI Key

ANEMYUYZEOZEJW-UHFFFAOYSA-N

Formula

C8H14O5

SMILES

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

Molecular Weight¹

190.19

CAS

56652-39-2

Other Names

• Pentanedioic acid, 3-hydroxy-3-methyl-, dimethyl ester
• dimethyl 3-hydroxy-3-methylglutarate

• 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	0.7414		Relay (1.0) Calculated Property
ΔfH°gas	-1029.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.89	kJ/mol	Joback Calculated Property
ΔvapH°	79.09	kJ/mol	Relay (1.0) Calculated Property
IE	9.99	eV	Relay (1.0) Calculated Property
log10WS	0.06		Relay (1.0) Calculated Property
logPoct/wat	-0.136		Crippen Calculated Property
McVol	144.330	ml/mol	McGowan Calculated Property
Pc	2875.03	kPa	Joback Calculated Property
Inp	[1191.00; 1191.00]
Inp	1191.00		NIST
Inp	1191.00		NIST
Inp	1191.00		NIST
Tboil	504.51	K	Relay (1.0) Calculated Property
Tc	691.97	K	Relay (1.0) Calculated Property
Tfus	307.02	K	Relay (1.0) Calculated Property
Vc	0.532	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	[218.91; 468.41]	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			2.72520e+01
Coefficient B			8.14060e-01
Coefficient C			-4.24400e-04
Coefficient D			5.15000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	218.91	J/mol×K	273.00	Calculated Property
Cp,gas	264.41	J/mol×K	353.78	Calculated Property
Cp,gas	305.09	J/mol×K	434.56	Calculated Property
Cp,gas	341.11	J/mol×K	515.33	Calculated Property
Cp,gas	372.62	J/mol×K	596.11	Calculated Property
Cp,gas	399.80	J/mol×K	676.89	Calculated Property
Cp,gas	422.81	J/mol×K	757.67	Calculated Property
Cp,gas	441.80	J/mol×K	838.44	Calculated Property
Cp,gas	456.95	J/mol×K	919.22	Calculated Property
Cp,gas	468.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0101611; 0.0001102]	Pa×s	[327.82; 537.36]	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			-1.61910e+01
Coefficient B			3.80329e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			327.82
Temperature range, max.			537.36
η	0.0101611	Pa×s	327.82	Calculated Property
η	0.0047078	Pa×s	351.10	Calculated Property
η	0.0024002	Pa×s	374.39	Calculated Property
η	0.0013242	Pa×s	397.67	Calculated Property
η	0.0007802	Pa×s	420.95	Calculated Property
η	0.0004859	Pa×s	444.23	Calculated Property
η	0.0003172	Pa×s	467.52	Calculated Property
η	0.0002157	Pa×s	490.80	Calculated Property
η	0.0001518	Pa×s	514.08	Calculated Property
η	0.0001102	Pa×s	537.36	Calculated Property

Similar Compounds

Find more compounds similar to Dimethyl 3-hydroxy-3-methylpentane-1,5-dioate.

Sources

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

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