Chemical Properties of Propanoic acid, 2,2-dimethyl-, methyl ester (CAS 598-98-1)

InChI

InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3

InChI Key

CNMFHDIDIMZHKY-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

COC(=O)C(C)(C)C

Molecular Weight¹

116.16

CAS

598-98-1

Other Names

• 2,2-Dimethylpropanoic acid methyl ester
• 2,2-dimethylpropanoic acid, methyl ester
• methyl 2,2-dimethylpropanoate
• methyl 2,2-dimethylpropionate
• methyl pivalate
• methyl trimethylacetate
• pivalic acid, methyl ester
• tert-C4H9COOCH3

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.3544		Relay (1.0) Calculated Property
PAff	845.20	kJ/mol	NIST
BasG	814.20	kJ/mol	NIST
ΔcH°liquid	[-3546.00; -3520.00]	kJ/mol
ΔcH°liquid	-3546.00 ± 1.20	kJ/mol	NIST
ΔcH°liquid	-3520.00	kJ/mol	NIST
ΔfH°gas	[-513.80; -494.38]	kJ/mol
ΔfH°gas	-494.38	kJ/mol	NIST
ΔfH°gas	-513.80 ± 7.50	kJ/mol	NIST
ΔfH°liquid	[-552.30; -530.07]	kJ/mol
ΔfH°liquid	-530.07	kJ/mol	NIST
ΔfH°liquid	-552.30 ± 7.10	kJ/mol	NIST
ΔfusH°	8.25	kJ/mol	Joback Calculated Property
ΔvapH°	[35.70; 3520.00]	kJ/mol
ΔvapH°	37.70	kJ/mol	NIST
ΔvapH°	39.00 ± 0.50	kJ/mol	NIST
ΔvapH°	39.70 ± 0.30	kJ/mol	NIST
ΔvapH°	35.70	kJ/mol	NIST
ΔvapH°	35.70	kJ/mol	NIST
ΔvapH°	Outlier 3520.00	kJ/mol	NIST
ΔvapH°	38.00 ± 1.00	kJ/mol	NIST
ΔvapH°	38.50	kJ/mol	NIST
IE	9.90 ± 0.04	eV	NIST
log10WS	-1.07		Relay (1.0) Calculated Property
logPoct/wat	1.206		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3191.93	kPa	Joback Calculated Property
Inp	[718.00; 718.00]
Inp	718.00		NIST
Inp	718.00		NIST
Tboil	[374.20; 375.05]	K
Tboil	374.20	K	NIST
Tboil	375.00 ± 1.00	K	NIST
Tboil	375.05 ± 0.40	K	NIST
Tboil	375.05 ± 0.40	K	NIST
Tc	554.80	K	Relay (1.0) Calculated Property
Tfus	208.40	K	Relay (1.0) Calculated Property
Vc	0.383	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[223.00; 257.90]	J/mol×K	[297.00; 298.15]
Cp,liquid	223.00	J/mol×K	297.00	NIST
Cp,liquid	257.90	J/mol×K	298.15	NIST
ΔvapH	35.20	kJ/mol	327.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.64; 338.45]	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			-1.63000e+00
Coefficient B			6.44880e-01
Coefficient C			-3.79800e-04
Coefficient D			7.50000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.64	J/mol×K	273.00	Calculated Property
Cp,gas	182.30	J/mol×K	353.78	Calculated Property
Cp,gas	213.04	J/mol×K	434.56	Calculated Property
Cp,gas	240.10	J/mol×K	515.33	Calculated Property
Cp,gas	263.72	J/mol×K	596.11	Calculated Property
Cp,gas	284.13	J/mol×K	676.89	Calculated Property
Cp,gas	301.57	J/mol×K	757.67	Calculated Property
Cp,gas	316.28	J/mol×K	838.44	Calculated Property
Cp,gas	328.49	J/mol×K	919.22	Calculated Property
Cp,gas	338.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0107477; 0.0002599]	Pa×s	[202.13; 404.02]	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			-1.19820e+01
Coefficient B			1.50566e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			202.13
Temperature range, max.			404.02
η	0.0107477	Pa×s	202.13	Calculated Property
η	0.0051068	Pa×s	224.56	Calculated Property
η	0.0027777	Pa×s	247.00	Calculated Property
η	0.0016721	Pa×s	269.43	Calculated Property
η	0.0010882	Pa×s	291.86	Calculated Property
η	0.0007530	Pa×s	314.29	Calculated Property
η	0.0005473	Pa×s	336.73	Calculated Property
η	0.0004139	Pa×s	359.16	Calculated Property
η	0.0003235	Pa×s	381.59	Calculated Property
η	0.0002599	Pa×s	404.02	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2,2-dimethyl-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Modified solution calorimetry approach for determination of vaporization and sublimation enthalpies of branched-chain aliphatic and alkyl aromatic compounds at T = 298.15 K
• Joback Method
• McGowan Method
• NIST Webbook

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