Chemical Properties of Propanoic acid, 2-methyl-, butyl ester (CAS 97-87-0)

InChI

InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3

InChI Key

JSLCOZYBKYHZNL-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCCCOC(=O)C(C)C

Molecular Weight¹

144.21

CAS

97-87-0

Other Names

• Butyl 2-methylpropanoate
• Butyl ester of 2-methylpropanoic acid
• Butyl isobutanoate
• Butyl isobutyrate
• Isobutyric acid n-butyl ester
• Isobutyric acid, butyl ester
• n-Butyl isobutyrate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• 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
ω	0.4999		Relay (1.0) Calculated Property
ΔfH°gas	-529.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.32	kJ/mol	Joback Calculated Property
ΔvapH°	44.61	kJ/mol	Relay (1.0) Calculated Property
IE	9.81	eV	Relay (1.0) Calculated Property
log10WS	-1.95		Relay (1.0) Calculated Property
logPoct/wat	1.986		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2568.89	kPa	Joback Calculated Property
Inp	[891.00; 955.00]
Inp	937.00		NIST
Inp	895.00		NIST
Inp	908.00		NIST
Inp	894.00		NIST
Inp	931.00		NIST
Inp	936.00		NIST
Inp	933.00		NIST
Inp	Outlier 891.00		NIST
Inp	952.00		NIST
Inp	933.00		NIST
Inp	894.00		NIST
Inp	898.00		NIST
Inp	943.00		NIST
Inp	944.00		NIST
Inp	935.00		NIST
Inp	936.00		NIST
Inp	931.00		NIST
Inp	954.00		NIST
Inp	955.00		NIST
Inp	952.00		NIST
Inp	944.00		NIST
Inp	911.00		NIST
Inp	934.00		NIST
Inp	939.00		NIST
Inp	945.00		NIST
Inp	931.00		NIST
Inp	939.00		NIST
Inp	931.00		NIST
Inp	943.00		NIST
Inp	952.00		NIST
Inp	911.00		NIST
I	[1129.00; 1197.00]
I	1145.00		NIST
I	Outlier 1197.00		NIST
I	1149.00		NIST
I	1154.00		NIST
I	1147.00		NIST
I	1149.00		NIST
I	1159.00		NIST
I	1139.00		NIST
I	1129.00		NIST
I	1139.00		NIST
I	1147.00		NIST
I	1145.00		NIST
Tboil	414.47	K	Relay (1.0) Calculated Property
Tc	597.79	K	Relay (1.0) Calculated Property
Tfus	184.59	K	Relay (1.0) Calculated Property
Vc	0.507	m3/kmol	Relay (1.0) Calculated Property

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	[274.41; 344.48]	J/mol×K	[440.42; 615.93]
Cp,gas	274.41	J/mol×K	440.42	Joback Calculated Property
Cp,gas	287.29	J/mol×K	469.67	Joback Calculated Property
Cp,gas	299.68	J/mol×K	498.92	Joback Calculated Property
Cp,gas	311.59	J/mol×K	528.18	Joback Calculated Property
Cp,gas	323.02	J/mol×K	557.43	Joback Calculated Property
Cp,gas	333.99	J/mol×K	586.68	Joback Calculated Property
Cp,gas	344.48	J/mol×K	615.93	Joback Calculated Property
η	[0.0002299; 0.0103762]	Pa×s	[207.25; 440.42]
η	0.0103762	Pa×s	207.25	Joback Calculated Property
η	0.0033312	Pa×s	246.11	Joback Calculated Property
η	0.0014580	Pa×s	284.97	Joback Calculated Property
η	0.0007781	Pa×s	323.83	Joback Calculated Property
η	0.0004750	Pa×s	362.70	Joback Calculated Property
η	0.0003191	Pa×s	401.56	Joback Calculated Property
η	0.0002299	Pa×s	440.42	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[320.52; 464.71]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43827e+01
Coefficient B			-3.66957e+03
Coefficient C			-6.01760e+01
Temperature range, min.			320.52
Temperature range, max.			464.71
Pvap	1.33	kPa	320.52	Calculated Property
Pvap	3.02	kPa	336.54	Calculated Property
Pvap	6.25	kPa	352.56	Calculated Property
Pvap	11.99	kPa	368.58	Calculated Property
Pvap	21.58	kPa	384.60	Calculated Property
Pvap	36.75	kPa	400.63	Calculated Property
Pvap	59.65	kPa	416.65	Calculated Property
Pvap	92.87	kPa	432.67	Calculated Property
Pvap	139.42	kPa	448.69	Calculated Property
Pvap	202.67	kPa	464.71	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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