Chemical Properties of Propanoic acid, 2,2-dimethyl-, ethyl ester (CAS 3938-95-2)

InChI

InChI=1S/C7H14O2/c1-5-9-6(8)7(2,3)4/h5H2,1-4H3

InChI Key

HHEIMYAXCOIQCJ-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCOC(=O)C(C)(C)C

Molecular Weight¹

130.18

CAS

3938-95-2

Other Names

• 2,2-Dimethylpropanoic acid ethyl ester
• 2,2-Dimethylpropionic acid, ethyl ester
• ETHYL 2,2-DIMETHYLPROPIONATE
• ETHYL ESTER PIVALIC ACID
• ETHYL PIVALATE
• Ethyl 2,2-dimethylpropanoate
• Ethyl trimethylacetate
• NSC 17494
• Pivalic acid, ethyl ester
• Trimethylacetic acid, ethyl ester

• ω : Acentric Factor.
• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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.
• I : 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	0.3961		Relay (1.0) Calculated Property
ΔcH°liquid	[-4188.50; -4178.10]	kJ/mol
ΔcH°liquid	-4188.50 ± 1.00	kJ/mol	NIST
ΔcH°liquid	-4178.10 ± 8.40	kJ/mol	NIST
ΔfG°	-299.47	kJ/mol	Joback Calculated Property
ΔfH°gas	[-536.00; -525.60]	kJ/mol
ΔfH°gas	-525.60 ± 1.00	kJ/mol	NIST
ΔfH°gas	-536.00	kJ/mol	NIST
ΔfH°liquid	[-577.20; -566.80]	kJ/mol
ΔfH°liquid	-566.80 ± 1.00	kJ/mol	NIST
ΔfH°liquid	-577.20 ± 8.40	kJ/mol	NIST
ΔfusH°	10.84	kJ/mol	Joback Calculated Property
ΔvapH°	[41.20; 4150.00]	kJ/mol
ΔvapH°	41.20	kJ/mol	NIST
ΔvapH°	41.30 ± 0.10	kJ/mol	NIST
ΔvapH°	4150.00	kJ/mol	NIST
IE	9.71	eV	Relay (1.0) Calculated Property
log10WS	-1.48		Relay (1.0) Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2871.95	kPa	Joback Calculated Property
Inp	[771.00; 777.00]
Inp	772.00		NIST
Inp	771.00		NIST
Inp	777.00		NIST
Inp	776.00		NIST
Inp	772.00		NIST
I	[947.00; 950.00]
I	950.00		NIST
I	947.00		NIST
Tboil	[389.65; 391.55]	K
Tboil	391.50	K	KDB
Tboil	391.20	K	NIST
Tboil	391.55 ± 0.40	K	NIST
Tboil	391.50 ± 0.10	K	NIST
Tboil	Outlier 389.65 ± 2.00	K	NIST
Tboil	391.55 ± 0.40	K	NIST
Tc	572.02	K	Relay (1.0) Calculated Property
Tfus	183.60 ± 0.10	K	NIST
Vc	0.445	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[251.30; 277.80]	J/mol×K	[298.15; 298.15]
Cp,liquid	277.80	J/mol×K	298.15	NIST
Cp,liquid	251.30	J/mol×K	298.15	NIST
ΔvapH	[33.80; 39.80]	kJ/mol	[368.50; 368.50]
ΔvapH	39.80 ± 0.10	kJ/mol	368.50	NIST
ΔvapH	36.90 ± 0.20	kJ/mol	368.50	NIST
ΔvapH	33.80 ± 0.60	kJ/mol	368.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.86; 390.04]	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			-2.53900e+00
Coefficient B			7.39880e-01
Coefficient C			-4.34200e-04
Coefficient D			8.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.86	J/mol×K	273.00	Calculated Property
Cp,gas	208.72	J/mol×K	353.78	Calculated Property
Cp,gas	244.12	J/mol×K	434.56	Calculated Property
Cp,gas	275.33	J/mol×K	515.33	Calculated Property
Cp,gas	302.63	J/mol×K	596.11	Calculated Property
Cp,gas	326.29	J/mol×K	676.89	Calculated Property
Cp,gas	346.58	J/mol×K	757.67	Calculated Property
Cp,gas	363.79	J/mol×K	838.44	Calculated Property
Cp,gas	378.19	J/mol×K	919.22	Calculated Property
Cp,gas	390.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0349649; 0.0002612]	Pa×s	[183.60; 419.17]	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			-1.20670e+01
Coefficient B			1.59982e+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.			183.60
Temperature range, max.			419.17
η	0.0349649	Pa×s	183.60	Calculated Property
η	0.0117884	Pa×s	209.77	Calculated Property
η	0.0050587	Pa×s	235.95	Calculated Property
η	0.0025704	Pa×s	262.12	Calculated Property
η	0.0014769	Pa×s	288.30	Calculated Property
η	0.0009306	Pa×s	314.47	Calculated Property
η	0.0006295	Pa×s	340.65	Calculated Property
η	0.0004502	Pa×s	366.82	Calculated Property
η	0.0003367	Pa×s	392.99	Calculated Property
η	0.0002612	Pa×s	419.17	Calculated Property

Similar Compounds

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

Sources

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

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