Chemical Properties of Propanoic acid, 2-methyl-, ethyl ester (CAS 97-62-1)

InChI

InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3

InChI Key

WDAXFOBOLVPGLV-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CCOC(=O)C(C)C

Molecular Weight¹

116.16

CAS

97-62-1

Other Names

• 2-Methylpropanoic acid ethyl ester
• ETHYL ESTER ISOBUTYRIC ACID
• Ethyl 2,2-dimethylacetate
• Ethyl 2-methylpropionate
• Ethyl ester of 2-methyl-propanoic acid
• Ethyl isobutanoate
• Ethyl methylpropanoate
• Ethyl-2-methylproanoate
• NSC 97194
• Propionic acid, 2-methyl-, ethyl ester
• UN 2385
• ethyl 2-methylpropanoate
• ethyl isobutyrate
• isobutyric acid, ethyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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_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).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4310		KDB
μ	2.10	debye	KDB
ΔfG°	-313.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-497.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.14	kJ/mol	Joback Calculated Property
ΔvapH°	[35.60; 39.88]	kJ/mol
ΔvapH°	39.88	kJ/mol	NIST
ΔvapH°	39.80 ± 0.10	kJ/mol	NIST
ΔvapH°	39.80 ± 0.10	kJ/mol	NIST
ΔvapH°	35.60 ± 0.04	kJ/mol	NIST
IE	9.84	eV	Relay (1.0) Calculated Property
log10WS	-1.09		Relay (1.0) Calculated Property
logPoct/wat	1.206		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	[3053.00; 3070.00]	kPa
Pc	3070.00	kPa	KDB
Pc	3053.00 ± 202.65	kPa	NIST
ρc	276.46 ± 8.13	kg/m3	NIST
Inp	[721.00; 779.00]
Inp	744.60		NIST
Inp	737.00		NIST
Inp	744.00		NIST
Inp	732.00		NIST
Inp	746.00		NIST
Inp	738.00		NIST
Inp	738.00		NIST
Inp	751.00		NIST
Inp	738.00		NIST
Inp	751.00		NIST
Inp	750.00		NIST
Inp	751.00		NIST
Inp	751.00		NIST
Inp	732.00		NIST
Inp	756.00		NIST
Inp	747.00		NIST
Inp	Outlier 723.00		NIST
Inp	756.00		NIST
Inp	755.00		NIST
Inp	756.00		NIST
Inp	756.00		NIST
Inp	774.00		NIST
Inp	762.00		NIST
Inp	765.00		NIST
Inp	763.00		NIST
Inp	Outlier 726.00		NIST
Inp	755.70		NIST
Inp	743.00		NIST
Inp	751.00		NIST
Inp	758.00		NIST
Inp	760.00		NIST
Inp	763.00		NIST
Inp	754.00		NIST
Inp	Outlier 779.00		NIST
Inp	750.00		NIST
Inp	753.00		NIST
Inp	761.00		NIST
Inp	747.00		NIST
Inp	766.00		NIST
Inp	751.00		NIST
Inp	759.00		NIST
Inp	757.00		NIST
Inp	754.00		NIST
Inp	751.00		NIST
Inp	755.00		NIST
Inp	763.00		NIST
Inp	755.00		NIST
Inp	751.00		NIST
Inp	758.00		NIST
Inp	750.00		NIST
Inp	757.00		NIST
Inp	764.00		NIST
Inp	750.00		NIST
Inp	735.00		NIST
Inp	Outlier 776.00		NIST
Inp	754.00		NIST
Inp	754.00		NIST
Inp	754.00		NIST
Inp	758.00		NIST
Inp	754.00		NIST
Inp	756.00		NIST
Inp	766.00		NIST
Inp	Outlier 779.00		NIST
Inp	745.00		NIST
Inp	760.00		NIST
Inp	742.00		NIST
Inp	744.00		NIST
Inp	757.00		NIST
Inp	770.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	742.00		NIST
Inp	751.00		NIST
Inp	755.00		NIST
Inp	729.00		NIST
Inp	741.00		NIST
Inp	746.00		NIST
Inp	746.00		NIST
Inp	743.00		NIST
Inp	749.00		NIST
Inp	730.00		NIST
Inp	756.00		NIST
Inp	770.00		NIST
Inp	751.00		NIST
Inp	730.00		NIST
Inp	751.00		NIST
Inp	Outlier 775.00		NIST
Inp	Outlier 727.00		NIST
Inp	752.00		NIST
Inp	752.00		NIST
Inp	755.00		NIST
Inp	754.00		NIST
Inp	751.00		NIST
Inp	761.00		NIST
Inp	732.00		NIST
Inp	732.00		NIST
Inp	755.00		NIST
Inp	751.00		NIST
Inp	752.00		NIST
Inp	751.00		NIST
Inp	Outlier 721.00		NIST
Inp	749.00		NIST
Inp	746.00		NIST
Inp	739.00		NIST
Inp	749.00		NIST
Inp	Outlier 721.00		NIST
Inp	754.00		NIST
Inp	745.00		NIST
Inp	758.00		NIST
Inp	757.00		NIST
Inp	757.00		NIST
Inp	757.00		NIST
Inp	763.00		NIST
Inp	758.00		NIST
Inp	761.00		NIST
Inp	756.00		NIST
Inp	738.00		NIST
Inp	742.00		NIST
Inp	750.00		NIST
Inp	751.00		NIST
Inp	751.00		NIST
Inp	756.00		NIST
Inp	763.00		NIST
Inp	744.60		NIST
Inp	738.00		NIST
Inp	750.00		NIST
I	[929.00; 1007.00]
I	961.00		NIST
I	977.00		NIST
I	975.00		NIST
I	Outlier 931.00		NIST
I	Outlier 934.00		NIST
I	971.00		NIST
I	965.00		NIST
I	959.00		NIST
I	960.00		NIST
I	965.00		NIST
I	962.00		NIST
I	971.00		NIST
I	961.00		NIST
I	957.00		NIST
I	967.00		NIST
I	955.00		NIST
I	Outlier 930.00		NIST
I	968.80		NIST
I	950.00		NIST
I	962.00		NIST
I	960.00		NIST
I	969.00		NIST
I	962.00		NIST
I	Outlier 1007.00		NIST
I	944.00		NIST
I	965.00		NIST
I	966.00		NIST
I	955.00		NIST
I	965.00		NIST
I	972.00		NIST
I	955.00		NIST
I	957.00		NIST
I	958.00		NIST
I	964.00		NIST
I	955.00		NIST
I	964.00		NIST
I	974.00		NIST
I	952.00		NIST
I	963.00		NIST
I	962.00		NIST
I	961.00		NIST
I	965.00		NIST
I	961.00		NIST
I	961.00		NIST
I	962.00		NIST
I	Outlier 1004.00		NIST
I	962.00		NIST
I	972.00		NIST
I	955.00		NIST
I	963.00		NIST
I	964.00		NIST
I	975.00		NIST
I	961.00		NIST
I	965.00		NIST
I	957.00		NIST
I	965.00		NIST
I	965.00		NIST
I	954.00		NIST
I	Outlier 929.00		NIST
I	955.00		NIST
I	984.00		NIST
I	955.00		NIST
I	955.00		NIST
I	984.00		NIST
I	956.00		NIST
I	962.00		NIST
I	966.00		NIST
I	956.00		NIST
I	968.00		NIST
I	956.00		NIST
I	968.00		NIST
I	956.00		NIST
I	968.00		NIST
I	956.00		NIST
I	968.00		NIST
I	Outlier 935.00		NIST
I	955.00		NIST
I	960.00		NIST
I	Outlier 937.00		NIST
I	960.00		NIST
I	969.00		NIST
I	972.00		NIST
I	959.00		NIST
I	973.00		NIST
I	955.00		NIST
I	969.00		NIST
I	975.00		NIST
I	956.00		NIST
I	960.00		NIST
I	Outlier 990.00		NIST
I	955.00		NIST
I	961.00		NIST
I	950.00		NIST
I	950.00		NIST
I	958.00		NIST
I	950.00		NIST
I	963.00		NIST
I	962.00		NIST
I	957.00		NIST
I	955.00		NIST
I	956.00		NIST
I	968.00		NIST
I	944.00		NIST
I	972.00		NIST
Tboil	[382.95; 422.15]	K
Tboil	383.20	K	KDB
Tboil	385.70	K	NIST
Tboil	384.20	K	NIST
Tboil	383.30	K	NIST
Tboil	383.40 ± 1.00	K	NIST
Tboil	383.65 ± 1.00	K	NIST
Tboil	383.25 ± 1.00	K	NIST
Tboil	383.30 ± 0.50	K	NIST
Tboil	383.25 ± 1.00	K	NIST
Tboil	384.20 ± 0.30	K	NIST
Tboil	383.35 ± 1.00	K	NIST
Tboil	383.00 ± 1.00	K	NIST
Tboil	382.95 ± 1.00	K	NIST
Tboil	383.45 ± 1.00	K	NIST
Tboil	383.10 ± 1.50	K	NIST
Tboil	Outlier 422.15 ± 1.00	K	NIST
Tboil	383.15 ± 1.00	K	NIST
Tc	[553.00; 553.60]	K
Tc	553.00	K	KDB
Tc	553.60 ± 4.00	K	NIST
Tfus	[175.40; 184.90]	K
Tfus	184.90	K	KDB
Tfus	175.40 ± 0.30	K	NIST
Vc	0.421	m3/kmol	KDB
Zc	0.2810990		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[195.61; 252.93]	J/mol×K	[394.66; 572.39]
Cp,gas	195.61	J/mol×K	394.66	Joback Calculated Property
Cp,gas	206.07	J/mol×K	424.28	Joback Calculated Property
Cp,gas	216.17	J/mol×K	453.90	Joback Calculated Property
Cp,gas	225.91	J/mol×K	483.52	Joback Calculated Property
Cp,gas	235.28	J/mol×K	513.14	Joback Calculated Property
Cp,gas	244.29	J/mol×K	542.76	Joback Calculated Property
Cp,gas	252.93	J/mol×K	572.39	Joback Calculated Property
η	[0.0002534; 0.0108017]	Pa×s	[184.71; 394.66]
η	0.0108017	Pa×s	184.71	Joback Calculated Property
η	0.0035121	Pa×s	219.70	Joback Calculated Property
η	0.0015550	Pa×s	254.69	Joback Calculated Property
η	0.0008382	Pa×s	289.69	Joback Calculated Property
η	0.0005162	Pa×s	324.68	Joback Calculated Property
η	0.0003494	Pa×s	359.67	Joback Calculated Property
η	0.0002534	Pa×s	394.66	Joback Calculated Property
ΔvapH	[33.67; 44.10]	kJ/mol	[321.00; 433.00]
ΔvapH	44.10	kJ/mol	321.00	NIST
ΔvapH	33.67	kJ/mol	383.30	NIST
ΔvapH	36.00	kJ/mol	433.00	NIST
ρl	[836.05; 869.00]	kg/m3	[293.00; 323.15]
ρl	869.00	kg/m3	293.00	KDB
ρl	857.92	kg/m3	303.15	Vapor-liquid equilibrium and excess properties of the binary mixtures formed by ethyl isobutyrate and n-alkanols
ρl	836.05	kg/m3	323.15	Vapor-liquid equilibrium and excess properties of the binary mixtures formed by ethyl isobutyrate and n-alkanols

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[283.40; 407.85]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.48292e+01
Coefficient B			-3.42855e+03
Coefficient C			-4.76240e+01
Temperature range, min.			283.40
Temperature range, max.			407.85
Pvap	1.33	kPa	283.40	Calculated Property
Pvap	2.98	kPa	297.23	Calculated Property
Pvap	6.14	kPa	311.06	Calculated Property
Pvap	11.74	kPa	324.88	Calculated Property
Pvap	21.13	kPa	338.71	Calculated Property
Pvap	36.05	kPa	352.54	Calculated Property
Pvap	58.71	kPa	366.37	Calculated Property
Pvap	91.83	kPa	380.19	Calculated Property
Pvap	138.58	kPa	394.02	Calculated Property
Pvap	202.63	kPa	407.85	Calculated Property
Pvap	[1.13e-04; 2946.54]	kPa	[185.00; 553.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			4.61664e+01
Coefficient B			-5.99692e+03
Coefficient C			-4.38282e+00
Coefficient D			1.12312e-06
Temperature range, min.			185.00
Temperature range, max.			553.15
Pvap	1.13e-04	kPa	185.00	Calculated Property
Pvap	0.02	kPa	225.91	Calculated Property
Pvap	0.49	kPa	266.81	Calculated Property
Pvap	5.34	kPa	307.72	Calculated Property
Pvap	31.32	kPa	348.62	Calculated Property
Pvap	121.29	kPa	389.53	Calculated Property
Pvap	351.18	kPa	430.43	Calculated Property
Pvap	823.84	kPa	471.34	Calculated Property
Pvap	1653.11	kPa	512.24	Calculated Property
Pvap	2946.54	kPa	553.15	Calculated Property

Similar Compounds

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

Mixtures

• Propanoic acid, 2-methyl-, ethyl ester + Methyl Alcohol
• Ethanol + Propanoic acid, 2-methyl-, ethyl ester
• 1-Propanol + Propanoic acid, 2-methyl-, ethyl ester
• 1-Butanol + Propanoic acid, 2-methyl-, ethyl ester

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor-liquid equilibrium and excess properties of the binary mixtures formed by ethyl isobutyrate and n-alkanols
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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