Chemical Properties of 2,2-Dimethylglutaric acid (CAS 681-57-2)

InChI

InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)

InChI Key

BTUDGPVTCYNYLK-UHFFFAOYSA-N

Formula

C7H12O4

SMILES

CC(C)(CCC(=O)O)C(=O)O

Molecular Weight¹

160.17

CAS

681-57-2

Other Names

• Pentanedioic acid, 2,2-dimethyl-
• «alpha»,«alpha»-Dimethylglutaric acid

• 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).
• P_vap : Vapor pressure (kPa).
• 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	0.7985		Relay (1.0) Calculated Property
ΔfH°gas	-873.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.76	kJ/mol	Joback Calculated Property
ΔvapH°	100.68	kJ/mol	Relay (1.0) Calculated Property
IE	10.15	eV	Relay (1.0) Calculated Property
log10WS	-0.35		Relay (1.0) Calculated Property
logPoct/wat	0.962		Crippen Calculated Property
McVol	124.370	ml/mol	McGowan Calculated Property
Pc	3488.88	kPa	Joback Calculated Property
Tboil	511.92	K	Relay (1.0) Calculated Property
Tc	749.86	K	Relay (1.0) Calculated Property
Tfus	[357.15; 413.00]	K
Tfus	357.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	413.00 ± 2.00	K	NIST
Vc	0.457	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	[179.76; 403.49]	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			-1.87480e+01
Coefficient B			8.96240e-01
Coefficient C			-6.74000e-04
Coefficient D			2.00000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	179.76	J/mol×K	273.00	Calculated Property
Cp,gas	222.82	J/mol×K	353.78	Calculated Property
Cp,gas	259.85	J/mol×K	434.56	Calculated Property
Cp,gas	291.49	J/mol×K	515.33	Calculated Property
Cp,gas	318.37	J/mol×K	596.11	Calculated Property
Cp,gas	341.12	J/mol×K	676.89	Calculated Property
Cp,gas	360.38	J/mol×K	757.67	Calculated Property
Cp,gas	376.77	J/mol×K	838.44	Calculated Property
Cp,gas	390.93	J/mol×K	919.22	Calculated Property
Cp,gas	403.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034322; 0.0002632]	Pa×s	[385.07; 601.57]	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			-1.28108e+01
Coefficient B			2.74798e+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.			385.07
Temperature range, max.			601.57
η	0.0034322	Pa×s	385.07	Calculated Property
η	0.0022561	Pa×s	409.13	Calculated Property
η	0.0015537	Pa×s	433.18	Calculated Property
η	0.0011128	Pa×s	457.24	Calculated Property
η	0.0008241	Pa×s	481.29	Calculated Property
η	0.0006280	Pa×s	505.35	Calculated Property
η	0.0004905	Pa×s	529.40	Calculated Property
η	0.0003914	Pa×s	553.46	Calculated Property
η	0.0003183	Pa×s	577.51	Calculated Property
η	0.0002632	Pa×s	601.57	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[476.60; 630.41]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.73235e+01
Coefficient B			-6.26489e+03
Coefficient C			-1.08853e+02
Temperature range, min.			476.60
Temperature range, max.			630.41
Pvap	1.33	kPa	476.60	Calculated Property
Pvap	2.84	kPa	493.69	Calculated Property
Pvap	5.68	kPa	510.78	Calculated Property
Pvap	10.72	kPa	527.87	Calculated Property
Pvap	19.26	kPa	544.96	Calculated Property
Pvap	33.11	kPa	562.05	Calculated Property
Pvap	54.71	kPa	579.14	Calculated Property
Pvap	87.29	kPa	596.23	Calculated Property
Pvap	134.92	kPa	613.32	Calculated Property
Pvap	202.67	kPa	630.41	Calculated Property

Similar Compounds

Find more compounds similar to 2,2-Dimethylglutaric acid.

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
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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