Chemical Properties of Di-t-butyl malonate

InChI

InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3

InChI Key

CLPHAYNBNTVRDI-UHFFFAOYSA-N

Formula

C11H20O4

SMILES

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

Molecular Weight¹

216.28

Other Names

• bis(1,1-dimethylethyl) malonate
• bis(1,1-dimethylethyl) propanedioate
• di-t-Butylmalonate
• di-tert-butyl malonate
• malonic acid, di-tert-butyl ester
• propanedioic acid, bis(1,1-dimethylethyl) ester
• tert-butyl malonate

• 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).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-949.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	[60.41; 66.29]	kJ/mol
ΔfusH°	66.29	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	66.07	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	65.73	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	65.39	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	65.17	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	64.83	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	64.60	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	64.37	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	64.14	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	63.80	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	63.58	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	63.35	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	63.12	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	62.90	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	62.78	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	62.45	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	61.77	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	61.44	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	61.10	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	60.76	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔfusH°	60.41	kJ/mol	Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
ΔvapH°	68.42	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.35		Relay (1.0) Calculated Property
logPoct/wat	2.060		Crippen Calculated Property
McVol	180.730	ml/mol	McGowan Calculated Property
Pc	2018.13	kPa	Joback Calculated Property
Tboil	484.37	K	Relay (1.0) Calculated Property
Tc	674.21	K	Relay (1.0) Calculated Property
Tfus	267.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.59; 605.98]	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			-5.23900e+00
Coefficient B			1.19092e+00
Coefficient C			-7.29000e-04
Coefficient D			1.49300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	268.59	J/mol×K	273.00	Calculated Property
Cp,gas	331.45	J/mol×K	353.78	Calculated Property
Cp,gas	386.87	J/mol×K	434.56	Calculated Property
Cp,gas	435.32	J/mol×K	515.33	Calculated Property
Cp,gas	477.26	J/mol×K	596.11	Calculated Property
Cp,gas	513.17	J/mol×K	676.89	Calculated Property
Cp,gas	543.53	J/mol×K	757.67	Calculated Property
Cp,gas	568.80	J/mol×K	838.44	Calculated Property
Cp,gas	589.46	J/mol×K	919.22	Calculated Property
Cp,gas	605.98	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0202637; 0.0001635]	Pa×s	[267.15; 527.90]	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			-1.36564e+01
Coefficient B			2.60672e+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.			267.15
Temperature range, max.			527.90
η	0.0202637	Pa×s	267.15	Calculated Property
η	0.0078002	Pa×s	296.12	Calculated Property
η	0.0035596	Pa×s	325.10	Calculated Property
η	0.0018469	Pa×s	354.07	Calculated Property
η	0.0010583	Pa×s	383.04	Calculated Property
η	0.0006558	Pa×s	412.01	Calculated Property
η	0.0004328	Pa×s	440.99	Calculated Property
η	0.0003006	Pa×s	469.96	Calculated Property
η	0.0002178	Pa×s	498.93	Calculated Property
η	0.0001635	Pa×s	527.90	Calculated Property

Similar Compounds

Find more compounds similar to Di-t-butyl malonate.

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
• Vapour pressure and enthalpy of vaporization of di-iso-propyl and di-tert-butyl esters of dicarboxylic acids
• Joback Method
• McGowan Method
• NIST Webbook

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