Chemical Properties of Methyl isovalerate (CAS 556-24-1)

InChI

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

InChI Key

OQAGVSWESNCJJT-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

COC(=O)CC(C)C

Molecular Weight¹

116.16

CAS

556-24-1

Other Names

• 3-Methylbutanoic acid methyl ester
• Butanoic acid, 3-methyl-, methyl ester
• Isovaleric acid, methyl ester
• Methyl 3-methylbutanoate
• Methyl 3-methylbutyrate
• Methyl isopentanoate
• UN 2400

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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).
• 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).
• 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
ΔcH°liquid	-3537.20 ± 7.10	kJ/mol	NIST
ΔfG°	-236.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-497.90 ± 7.50	kJ/mol	NIST
ΔfH°liquid	-538.90 ± 7.10	kJ/mol	NIST
ΔfusH°	10.56	kJ/mol	Joback Calculated Property
ΔvapH°	[41.00; 41.00]	kJ/mol
ΔvapH°	41.00 ± 1.00	kJ/mol	NIST
ΔvapH°	41.00	kJ/mol	NIST
log10WS	-0.95		Crippen Calculated Property
logPoct/wat	1.205		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3302.95	kPa	Joback Calculated Property
Inp	[741.00; 793.00]
Inp	761.30		NIST
Inp	763.00		NIST
Inp	767.00		NIST
Inp	764.00		NIST
Inp	765.00		NIST
Inp	Outlier 741.00		NIST
Inp	Outlier 742.00		NIST
Inp	763.00		NIST
Inp	770.00		NIST
Inp	766.00		NIST
Inp	775.10		NIST
Inp	775.00		NIST
Inp	778.00		NIST
Inp	770.00		NIST
Inp	781.30		NIST
Inp	775.00		NIST
Inp	785.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	776.00		NIST
Inp	764.00		NIST
Inp	764.00		NIST
Inp	761.00		NIST
Inp	776.00		NIST
Inp	773.00		NIST
Inp	772.00		NIST
Inp	763.00		NIST
Inp	773.00		NIST
Inp	Outlier 793.00		NIST
Inp	764.00		NIST
Inp	761.00		NIST
Inp	766.00		NIST
Inp	754.00		NIST
Inp	758.00		NIST
Inp	770.00		NIST
Inp	Outlier 742.00		NIST
Inp	766.00		NIST
Inp	761.00		NIST
Inp	761.30		NIST
Inp	775.10		NIST
Inp	776.00		NIST
Inp	Outlier 793.00		NIST
Inp	758.00		NIST
I	[1008.00; 1059.00]
I	1019.00		NIST
I	1025.00		NIST
I	1022.00		NIST
I	1019.00		NIST
I	Outlier 1059.00		NIST
I	1013.00		NIST
I	1011.00		NIST
I	1017.00		NIST
I	1010.00		NIST
I	1020.00		NIST
I	1010.00		NIST
I	1019.00		NIST
I	1019.00		NIST
I	1018.00		NIST
I	1021.00		NIST
I	1019.00		NIST
I	1016.00		NIST
I	1015.00		NIST
I	1016.00		NIST
I	1017.00		NIST
I	1012.00		NIST
I	1014.00		NIST
I	1020.00		NIST
I	1014.00		NIST
I	1008.00		NIST
I	1025.00		NIST
I	1020.00		NIST
I	1013.00		NIST
I	1022.00		NIST
Tboil	[388.70; 390.55]	K
Tboil	389.70	K	NIST
Tboil	390.55 ± 0.40	K	NIST
Tboil	388.70 ± 1.50	K	NIST
Tboil	389.65 ± 0.50	K	NIST
Tboil	389.50 ± 0.50	K	NIST
Tboil	389.00 ± 2.00	K	NIST
Tc	594.22	K	Joback Calculated Property
Tfus	214.54	K	Joback Calculated Property
Vc	0.390	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[199.90; 255.87]	J/mol×K	[412.53; 594.22]
Cp,gas	199.90	J/mol×K	412.53	Joback Calculated Property
Cp,gas	210.06	J/mol×K	442.81	Joback Calculated Property
Cp,gas	219.89	J/mol×K	473.09	Joback Calculated Property
Cp,gas	229.39	J/mol×K	503.38	Joback Calculated Property
Cp,gas	238.55	J/mol×K	533.66	Joback Calculated Property
Cp,gas	247.38	J/mol×K	563.94	Joback Calculated Property
Cp,gas	255.87	J/mol×K	594.22	Joback Calculated Property
η	[0.0002624; 0.0046134]	Pa×s	[214.54; 412.53]
η	0.0046134	Pa×s	214.54	Joback Calculated Property
η	0.0020807	Pa×s	247.54	Joback Calculated Property
η	0.0011317	Pa×s	280.54	Joback Calculated Property
η	0.0006998	Pa×s	313.53	Joback Calculated Property
η	0.0004742	Pa×s	346.53	Joback Calculated Property
η	0.0003438	Pa×s	379.53	Joback Calculated Property
η	0.0002624	Pa×s	412.53	Joback Calculated Property
ΔvapH	41.20	kJ/mol	322.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[288.32; 414.89]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47972e+01
Coefficient B			-3.46759e+03
Coefficient C			-4.93340e+01
Temperature range, min.			288.32
Temperature range, max.			414.89
Pvap	1.33	kPa	288.32	Calculated Property
Pvap	2.99	kPa	302.38	Calculated Property
Pvap	6.14	kPa	316.45	Calculated Property
Pvap	11.76	kPa	330.51	Calculated Property
Pvap	21.16	kPa	344.57	Calculated Property
Pvap	36.10	kPa	358.64	Calculated Property
Pvap	58.78	kPa	372.70	Calculated Property
Pvap	91.90	kPa	386.76	Calculated Property
Pvap	138.63	kPa	400.83	Calculated Property
Pvap	202.63	kPa	414.89	Calculated Property

Similar Compounds

Find more compounds similar to Methyl isovalerate.

Sources

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

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