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_p : Polar retention indices.
• γ : Surface Tension (N/m).
• 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	[0.4247; 0.4310]
ω	0.4247		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
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	[3049.88; 3100.00]	kPa
Pc	3100.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Pc	3049.88	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
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
Ip	[929.00; 1007.00]
Ip	961.00		NIST
Ip	977.00		NIST
Ip	975.00		NIST
Ip	Outlier 931.00		NIST
Ip	Outlier 934.00		NIST
Ip	971.00		NIST
Ip	965.00		NIST
Ip	959.00		NIST
Ip	960.00		NIST
Ip	965.00		NIST
Ip	962.00		NIST
Ip	971.00		NIST
Ip	961.00		NIST
Ip	957.00		NIST
Ip	967.00		NIST
Ip	955.00		NIST
Ip	Outlier 930.00		NIST
Ip	968.80		NIST
Ip	950.00		NIST
Ip	962.00		NIST
Ip	960.00		NIST
Ip	969.00		NIST
Ip	962.00		NIST
Ip	Outlier 1007.00		NIST
Ip	944.00		NIST
Ip	965.00		NIST
Ip	966.00		NIST
Ip	955.00		NIST
Ip	965.00		NIST
Ip	972.00		NIST
Ip	955.00		NIST
Ip	957.00		NIST
Ip	958.00		NIST
Ip	964.00		NIST
Ip	955.00		NIST
Ip	964.00		NIST
Ip	974.00		NIST
Ip	952.00		NIST
Ip	963.00		NIST
Ip	962.00		NIST
Ip	961.00		NIST
Ip	965.00		NIST
Ip	961.00		NIST
Ip	961.00		NIST
Ip	962.00		NIST
Ip	Outlier 1004.00		NIST
Ip	962.00		NIST
Ip	972.00		NIST
Ip	955.00		NIST
Ip	963.00		NIST
Ip	964.00		NIST
Ip	975.00		NIST
Ip	961.00		NIST
Ip	965.00		NIST
Ip	957.00		NIST
Ip	965.00		NIST
Ip	965.00		NIST
Ip	954.00		NIST
Ip	Outlier 929.00		NIST
Ip	955.00		NIST
Ip	984.00		NIST
Ip	955.00		NIST
Ip	955.00		NIST
Ip	984.00		NIST
Ip	956.00		NIST
Ip	962.00		NIST
Ip	966.00		NIST
Ip	956.00		NIST
Ip	968.00		NIST
Ip	956.00		NIST
Ip	968.00		NIST
Ip	956.00		NIST
Ip	968.00		NIST
Ip	956.00		NIST
Ip	968.00		NIST
Ip	Outlier 935.00		NIST
Ip	955.00		NIST
Ip	960.00		NIST
Ip	Outlier 937.00		NIST
Ip	960.00		NIST
Ip	969.00		NIST
Ip	972.00		NIST
Ip	959.00		NIST
Ip	973.00		NIST
Ip	955.00		NIST
Ip	969.00		NIST
Ip	975.00		NIST
Ip	956.00		NIST
Ip	960.00		NIST
Ip	Outlier 990.00		NIST
Ip	955.00		NIST
Ip	961.00		NIST
Ip	950.00		NIST
Ip	950.00		NIST
Ip	958.00		NIST
Ip	950.00		NIST
Ip	963.00		NIST
Ip	962.00		NIST
Ip	957.00		NIST
Ip	955.00		NIST
Ip	956.00		NIST
Ip	968.00		NIST
Ip	944.00		NIST
Ip	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; 554.00]	K
Tc	554.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Tc	553.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	553.00	K	KDB
Tc	553.60 ± 4.00	K	NIST
Tfus	[175.40; 185.05]	K
Tfus	185.05	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	184.90	K	KDB
Tfus	175.40 ± 0.30	K	NIST
Vc	[0.415; 0.421]	m3/kmol
Vc	0.415	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Vc	0.421	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.421	m3/kmol	KDB
Zc	[0.2790000; 0.2810990]
Zc	0.2790000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Zc	0.2810990		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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
Cp,gas	[148.79; 337.52]	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			2.11610e+01
Coefficient B			5.24960e-01
Coefficient C			-2.11200e-04
Coefficient D			2.60000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	148.79	J/mol×K	273.00	Calculated Property
Cp,gas	180.56	J/mol×K	353.78	Calculated Property
Cp,gas	209.62	J/mol×K	434.56	Calculated Property
Cp,gas	235.96	J/mol×K	515.33	Calculated Property
Cp,gas	259.60	J/mol×K	596.11	Calculated Property
Cp,gas	280.54	J/mol×K	676.89	Calculated Property
Cp,gas	298.80	J/mol×K	757.67	Calculated Property
Cp,gas	314.37	J/mol×K	838.44	Calculated Property
Cp,gas	327.28	J/mol×K	919.22	Calculated Property
Cp,gas	337.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0121008; 0.0002696]	Pa×s	[181.78; 387.38]	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			-1.15820e+01
Coefficient B			1.30294e+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.			181.78
Temperature range, max.			387.38
η	0.0121008	Pa×s	181.78	Calculated Property
η	0.0054363	Pa×s	204.63	Calculated Property
η	0.0028681	Pa×s	227.47	Calculated Property
η	0.0017005	Pa×s	250.32	Calculated Property
η	0.0011003	Pa×s	273.16	Calculated Property
η	0.0007615	Pa×s	296.00	Calculated Property
η	0.0005555	Pa×s	318.85	Calculated Property
η	0.0004227	Pa×s	341.69	Calculated Property
η	0.0003329	Pa×s	364.54	Calculated Property
η	0.0002696	Pa×s	387.38	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[283.40; 407.85]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			4.61664e+01
Coefficient B			-5.99692e+03
Coefficient C			-4.38282e+00
Coefficient D			1.12312e-06
Coefficient E			0.00000e+00
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
Pvap	[0.13; 100.52]	kPa	[248.90; 383.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49254e+01
Coefficient B			-3.53904e+03
Coefficient C			-3.99040e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			248.90
Temperature range, max.			383.00
Pvap	0.13	kPa	248.90	Calculated Property
Pvap	0.41	kPa	263.80	Calculated Property
Pvap	1.11	kPa	278.70	Calculated Property
Pvap	2.65	kPa	293.60	Calculated Property
Pvap	5.75	kPa	308.50	Calculated Property
Pvap	11.49	kPa	323.40	Calculated Property
Pvap	21.44	kPa	338.30	Calculated Property
Pvap	37.68	kPa	353.20	Calculated Property
Pvap	62.93	kPa	368.10	Calculated Property
Pvap	100.52	kPa	383.00	Calculated Property
Pvap	[101.34; 3010.22]	kPa	[383.30; 553.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51280e+01
Coefficient B			-3.74343e+03
Coefficient C			-2.71050e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			383.30
Temperature range, max.			553.00
Pvap	101.34	kPa	383.30	Calculated Property
Pvap	171.89	kPa	402.16	Calculated Property
Pvap	277.17	kPa	421.01	Calculated Property
Pvap	427.84	kPa	439.87	Calculated Property
Pvap	635.84	kPa	458.72	Calculated Property
Pvap	914.13	kPa	477.58	Calculated Property
Pvap	1276.44	kPa	496.43	Calculated Property
Pvap	1736.98	kPa	515.29	Calculated Property
Pvap	2310.13	kPa	534.14	Calculated Property
Pvap	3010.22	kPa	553.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 0.01]	N/m	[185.15; 383.15]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			5.39015e-02
Coefficient B			-1.04600e-04
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			185.15
Temperature range, max.			383.15
γ	0.03	N/m	185.15	Calculated Property
γ	0.03	N/m	207.15	Calculated Property
γ	0.03	N/m	229.15	Calculated Property
γ	0.03	N/m	251.15	Calculated Property
γ	0.03	N/m	273.15	Calculated Property
γ	0.02	N/m	295.15	Calculated Property
γ	0.02	N/m	317.15	Calculated Property
γ	0.02	N/m	339.15	Calculated Property
γ	0.02	N/m	361.15	Calculated Property
γ	0.01	N/m	383.15	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
• 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).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• 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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