Chemical Properties of Butanoic acid, 2-methylpropyl ester (CAS 539-90-2)

InChI

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

InChI Key

RGFNRWTWDWVHDD-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCCC(=O)OCC(C)C

Molecular Weight¹

144.21

CAS

539-90-2

Other Names

• 2-Methylpropyl butanoate
• 2-Methylpropyl butyrate
• Butanoic acid, methyl propyl ester
• Butyric acid, isobutyl ester
• Isobutyl butanoate
• Isobutyl butyrate
• Isobutyl ester of butanoic acid
• Isobutyl n-butyrate
• NSC 406938
• n-Butyric acid isobutyl ester

• ω : Acentric Factor.
• 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_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_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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5103		Relay (1.0) Calculated Property
ΔcH°liquid	-4837.10	kJ/mol	NIST
ΔfH°gas	-538.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.32	kJ/mol	Joback Calculated Property
ΔvapH°	47.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.87	eV	Relay (1.0) Calculated Property
log10WS	-2.01		Relay (1.0) Calculated Property
logPoct/wat	1.986		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2450.00	kPa	KDB
Inp	[915.00; 961.00]
Inp	940.30		NIST
Inp	930.00		NIST
Inp	933.00		NIST
Inp	956.00		NIST
Inp	946.00		NIST
Inp	940.00		NIST
Inp	939.00		NIST
Inp	Outlier 915.00		NIST
Inp	933.00		NIST
Inp	929.00		NIST
Inp	938.00		NIST
Inp	937.00		NIST
Inp	939.00		NIST
Inp	937.00		NIST
Inp	937.00		NIST
Inp	945.00		NIST
Inp	945.00		NIST
Inp	945.00		NIST
Inp	946.00		NIST
Inp	935.00		NIST
Inp	933.00		NIST
Inp	920.00		NIST
Inp	961.00		NIST
Inp	939.00		NIST
Inp	958.00		NIST
Inp	961.00		NIST
Inp	953.00		NIST
Inp	955.00		NIST
Inp	946.00		NIST
Inp	961.00		NIST
Inp	938.00		NIST
Inp	935.00		NIST
Inp	935.00		NIST
Inp	935.00		NIST
Inp	939.00		NIST
Inp	939.00		NIST
Inp	955.00		NIST
Inp	958.00		NIST
Inp	933.00		NIST
Inp	941.00		NIST
Inp	940.00		NIST
Inp	939.00		NIST
Inp	920.00		NIST
Inp	946.00		NIST
Inp	933.00		NIST
I	[1139.00; 1185.00]
I	Outlier 1185.00		NIST
I	1171.00		NIST
I	1165.00		NIST
I	1139.00		NIST
I	1157.00		NIST
I	1170.00		NIST
I	1160.00		NIST
I	1162.00		NIST
I	1152.00		NIST
I	1174.00		NIST
I	1158.00		NIST
I	1159.00		NIST
I	1161.00		NIST
I	1152.00		NIST
I	1156.00		NIST
I	1152.00		NIST
I	1156.00		NIST
I	1146.00		NIST
I	1152.00		NIST
I	1139.00		NIST
I	1158.00		NIST
I	1162.00		NIST
I	Outlier 1185.00		NIST
I	1170.00		NIST
Tboil	[429.15; 430.15]	K
Tboil	430.10	K	KDB
Tboil	430.00	K	NIST
Tboil	430.15 ± 2.00	K	NIST
Tboil	429.65 ± 1.00	K	NIST
Tboil	Outlier 429.15 ± 1.50	K	NIST
Tboil	429.95 ± 1.00	K	NIST
Tboil	430.00 ± 0.50	K	NIST
Tboil	429.75 ± 1.00	K	NIST
Tboil	430.15 ± 1.00	K	NIST
Tboil	430.15 ± 1.00	K	NIST
Tc	[611.00; 611.40]	K
Tc	611.00	K	KDB
Tc	611.40 ± 6.00	K	NIST
Tfus	183.49	K	Relay (1.0) Calculated Property
Vc	0.504	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
ΔvapH	41.70	kJ/mol	353.50	NIST
ρl	863.00	kg/m3	291.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[321.04; 456.38]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49752e+01
Coefficient B			-3.82371e+03
Coefficient C			-6.07040e+01
Temperature range, min.			321.04
Temperature range, max.			456.38
Pvap	1.33	kPa	321.04	Calculated Property
Pvap	2.97	kPa	336.08	Calculated Property
Pvap	6.10	kPa	351.12	Calculated Property
Pvap	11.67	kPa	366.15	Calculated Property
Pvap	20.99	kPa	381.19	Calculated Property
Pvap	35.84	kPa	396.23	Calculated Property
Pvap	58.43	kPa	411.27	Calculated Property
Pvap	91.51	kPa	426.30	Calculated Property
Pvap	138.33	kPa	441.34	Calculated Property
Pvap	202.64	kPa	456.38	Calculated Property
Pvap	[0.14; 2071.57]	kPa	[277.15; 603.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			-2.82579e+01
Coefficient B			-3.31903e+03
Coefficient C			6.90926e+00
Coefficient D			-7.79519e-06
Temperature range, min.			277.15
Temperature range, max.			603.00
Pvap	0.14	kPa	277.15	Calculated Property
Pvap	1.10	kPa	313.36	Calculated Property
Pvap	5.81	kPa	349.56	Calculated Property
Pvap	22.75	kPa	385.77	Calculated Property
Pvap	70.43	kPa	421.97	Calculated Property
Pvap	180.65	kPa	458.18	Calculated Property
Pvap	396.91	kPa	494.38	Calculated Property
Pvap	765.75	kPa	530.59	Calculated Property
Pvap	1321.86	kPa	566.79	Calculated Property
Pvap	2071.57	kPa	603.00	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-methylpropyl ester.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• 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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