Chemical Properties of Propanoic acid, 2-methyl-, methyl ester (CAS 547-63-7)

InChI

InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3

InChI Key

BHIWKHZACMWKOJ-UHFFFAOYSA-N

Formula

C5H10O2

SMILES

COC(=O)C(C)C

Molecular Weight¹

102.13

CAS

547-63-7

Other Names

• (CH3)2CHC(O)OCH3
• 2-methylpropanoic acid, methyl ester
• METHYL ESTER ISOBUTYRIC ACID
• Methyl 2-methylpropionate
• Methyl isobutanoate
• Methyl methylpropanoate
• Methylester kyseliny isomaselne
• NSC 126780
• isobutyric acid, methyl ester
• methyl 2-methylpropanoate
• methyl isobutyrate

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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).
• 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	0.3620		KDB
PAff	836.60	kJ/mol	NIST
BasG	805.70	kJ/mol	NIST
μ	2.00	debye	KDB
ΔfH°gas	-448.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.97	kJ/mol	Joback Calculated Property
ΔvapH°	[33.40; 37.42]	kJ/mol
ΔvapH°	37.42	kJ/mol	NIST
ΔvapH°	33.40 ± 0.02	kJ/mol	NIST
IE	[9.86; 9.98]	eV
IE	9.86	eV	NIST
IE	9.98 ± 0.02	eV	NIST
log10WS	-0.63		Relay (1.0) Calculated Property
logPoct/wat	0.815		Crippen Calculated Property
McVol	88.750	ml/mol	McGowan Calculated Property
Pc	[3430.00; 3432.00]	kPa
Pc	3430.00	kPa	KDB
Pc	3432.00 ± 81.06	kPa	NIST
Pc	3430.40 ± 40.00	kPa	NIST
ρc	[301.19; 301.70]	kg/m3
ρc	301.19 ± 10.01	kg/m3	NIST
ρc	301.70 ± 4.09	kg/m3	NIST
Inp	[623.00; 697.00]
Inp	671.00		NIST
Inp	Outlier 628.00		NIST
Inp	Outlier 628.00		NIST
Inp	665.00		NIST
Inp	669.00		NIST
Inp	Outlier 623.00		NIST
Inp	669.00		NIST
Inp	665.00		NIST
Inp	684.00		NIST
Inp	685.00		NIST
Inp	691.00		NIST
Inp	690.00		NIST
Inp	697.00		NIST
Inp	684.00		NIST
Inp	676.00		NIST
Inp	667.00		NIST
Inp	679.00		NIST
Inp	673.00		NIST
Inp	691.60		NIST
Inp	694.00		NIST
Inp	681.00		NIST
Inp	673.00		NIST
Inp	670.00		NIST
Inp	681.00		NIST
Inp	690.00		NIST
Inp	665.00		NIST
Inp	684.00		NIST
Inp	673.00		NIST
Inp	685.00		NIST
Inp	684.00		NIST
Inp	671.00		NIST
Inp	681.00		NIST
Inp	685.00		NIST
Inp	665.00		NIST
Inp	684.00		NIST
I	[900.00; 940.00]
I	915.00		NIST
I	Outlier 900.00		NIST
I	924.00		NIST
I	910.00		NIST
I	916.00		NIST
I	924.00		NIST
I	924.00		NIST
I	903.00		NIST
I	930.00		NIST
I	919.00		NIST
I	927.00		NIST
I	921.00		NIST
I	922.00		NIST
I	919.00		NIST
I	924.00		NIST
I	924.00		NIST
I	913.00		NIST
I	920.00		NIST
I	922.00		NIST
I	Outlier 940.00		NIST
I	913.00		NIST
I	903.00		NIST
I	915.00		NIST
I	930.00		NIST
Tboil	[355.70; 384.55]	K
Tboil	365.60	K	KDB
Tboil	363.20	K	NIST
Tboil	365.50	K	NIST
Tboil	365.60	K	NIST
Tboil	372.15 ± 1.00	K	NIST
Tboil	365.15 ± 2.00	K	NIST
Tboil	367.00 ± 2.00	K	NIST
Tboil	Outlier 355.70 ± 0.50	K	NIST
Tboil	365.45 ± 1.00	K	NIST
Tboil	365.50 ± 0.50	K	NIST
Tboil	365.45 ± 1.00	K	NIST
Tboil	365.70 ± 0.30	K	NIST
Tboil	364.95 ± 2.00	K	NIST
Tboil	Outlier 384.55 ± 1.00	K	NIST
Tboil	365.45 ± 1.00	K	NIST
Tboil	365.00 ± 1.00	K	NIST
Tboil	365.55 ± 1.00	K	NIST
Tboil	365.45 ± 1.00	K	NIST
Tc	[540.70; 546.80]	K
Tc	540.80	K	KDB
Tc	540.70 ± 1.00	K	NIST
Tc	540.70 ± 1.00	K	NIST
Tc	546.80 ± 6.00	K	NIST
Tfus	[187.15; 188.50]	K
Tfus	188.40	K	KDB
Tfus	187.15 ± 1.50	K	NIST
Tfus	188.50 ± 0.25	K	NIST
Vc	0.339	m3/kmol	KDB
Zc	0.2585950		KDB

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,gas	[163.44; 211.93]	J/mol×K	[389.65; 572.47]
Cp,gas	163.44	J/mol×K	389.65	Joback Calculated Property
Cp,gas	172.19	J/mol×K	420.12	Joback Calculated Property
Cp,gas	180.68	J/mol×K	450.59	Joback Calculated Property
Cp,gas	188.90	J/mol×K	481.06	Joback Calculated Property
Cp,gas	196.85	J/mol×K	511.53	Joback Calculated Property
Cp,gas	204.52	J/mol×K	542.00	Joback Calculated Property
Cp,gas	211.93	J/mol×K	572.47	Joback Calculated Property
η	[0.0002653; 0.0043372]	Pa×s	[203.27; 389.65]
η	0.0043372	Pa×s	203.27	Joback Calculated Property
η	0.0019995	Pa×s	234.33	Joback Calculated Property
η	0.0011050	Pa×s	265.40	Joback Calculated Property
η	0.0006915	Pa×s	296.46	Joback Calculated Property
η	0.0004730	Pa×s	327.52	Joback Calculated Property
η	0.0003455	Pa×s	358.59	Joback Calculated Property
η	0.0002653	Pa×s	389.65	Joback Calculated Property
ΔvapH	[32.61; 40.10]	kJ/mol	[302.50; 449.50]
ΔvapH	40.10	kJ/mol	302.50	NIST
ΔvapH	32.61	kJ/mol	365.60	NIST
ΔvapH	33.70	kJ/mol	449.50	NIST
ρl	891.00	kg/m3	293.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[269.36; 388.34]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.48798e+01
Coefficient B			-3.30681e+03
Coefficient C			-4.27450e+01
Temperature range, min.			269.36
Temperature range, max.			388.34
Pvap	1.33	kPa	269.36	Calculated Property
Pvap	2.98	kPa	282.58	Calculated Property
Pvap	6.12	kPa	295.80	Calculated Property
Pvap	11.72	kPa	309.02	Calculated Property
Pvap	21.08	kPa	322.24	Calculated Property
Pvap	35.97	kPa	335.46	Calculated Property
Pvap	58.61	kPa	348.68	Calculated Property
Pvap	91.71	kPa	361.90	Calculated Property
Pvap	138.49	kPa	375.12	Calculated Property
Pvap	202.62	kPa	388.34	Calculated Property
Pvap	[0.13; 3151.03]	kPa	[239.15; 535.58]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.51167e+01
Coefficient B			-7.28577e+03
Coefficient C			-1.04269e+01
Coefficient D			7.17430e-06
Temperature range, min.			239.15
Temperature range, max.			535.58
Pvap	0.13	kPa	239.15	Calculated Property
Pvap	1.52	kPa	272.09	Calculated Property
Pvap	9.51	kPa	305.02	Calculated Property
Pvap	38.99	kPa	337.96	Calculated Property
Pvap	118.56	kPa	370.90	Calculated Property
Pvap	291.07	kPa	403.83	Calculated Property
Pvap	611.05	kPa	436.77	Calculated Property
Pvap	1142.56	kPa	469.71	Calculated Property
Pvap	1959.70	kPa	502.64	Calculated Property
Pvap	3151.03	kPa	535.58	Calculated Property

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• 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
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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