Chemical Properties of Methyl isobutyrate (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
• Isobutyric acid, methyl ester
• METHYL 2-METHYLPROPANOATE
• METHYL ESTER ISOBUTYRIC ACID
• METHYL ISOBUTANOATE
• Methyl 2-methylpropionate
• Methyl methylpropanoate
• Methylester kyseliny isomaselne
• NSC 126780
• Propanoic acid, 2-methyl-, methyl ester

• 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_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	0.3620		KDB
PAff	836.60	kJ/mol	NIST
BasG	805.70	kJ/mol	NIST
μ	2.00	debye	KDB
ΔfG°	-245.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-396.61	kJ/mol	Joback 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	-0.54		Crippen 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	684.00		NIST
Inp	665.00		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	930.00		NIST
I	915.00		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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.44; 211.93]	J/mol×K	[389.65; 572.47]
T(K) Ideal gas heat capacity (J/mol×K) 160 170 180 190 200 210 400 450 500 550
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]
T(K) Dynamic viscosity (Pa×s) 0 1.00e-3 2.00e-3 3.00e-3 4.00e-3 200 250 300 350
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 Yaw...
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
T(K) Vapor pressure (kPa) 0 50 100 150 200 300 350
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 Vap...
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
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 3000 300 400 500
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 Methyl isobutyrate.

Sources

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

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