Chemical Properties of Propanoic acid, 2-methyl-, 2-methylpropyl ester (CAS 97-85-8)

InChI

InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

InChI Key

RXGUIWHIADMCFC-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CC(C)COC(=O)C(C)C

Molecular Weight¹

144.21

CAS

97-85-8

Other Names

• 2-Methylpropyl 2-methylpropionate
• 2-methylpropionic acid isobutyl ester
• 2-methylpropyl 2-methylpropanoate
• 2-methylpropyl isobutyrate
• Isobutyl 2-methylpropanoate
• Isobutyl ester of 2-methylpropanoic acid
• Isobutylester kyseliny isomaselne
• NSC 6538
• UN 2528
• isobutyl isobutanoate
• isobutyl isobutyrate
• isobutyric 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_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).
• 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_p : 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	0.4801		Relay (1.0) Calculated Property
ΔcH°liquid	-4847.40 ± 1.60	kJ/mol	NIST
ΔfH°gas	-542.90 ± 1.70	kJ/mol	NIST
ΔfH°liquid	-587.40 ± 1.60	kJ/mol	NIST
ΔfusH°	13.80	kJ/mol	Joback Calculated Property
ΔvapH°	[44.49; 48.50]	kJ/mol
ΔvapH°	48.50	kJ/mol	NIST
ΔvapH°	44.49 ± 0.39	kJ/mol	NIST
ΔvapH°	44.50	kJ/mol	NIST
ΔvapH°	44.50 ± 0.10	kJ/mol	NIST
IE	9.81	eV	Relay (1.0) Calculated Property
log10WS	-1.95		Relay (1.0) Calculated Property
logPoct/wat	1.842		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2460.00	kPa	KDB
Inp	[892.00; 938.00]
Inp	900.00		NIST
Inp	900.00		NIST
Inp	899.00		NIST
Inp	896.00		NIST
Inp	900.00		NIST
Inp	900.00		NIST
Inp	895.00		NIST
Inp	902.00		NIST
Inp	901.00		NIST
Inp	902.00		NIST
Inp	899.00		NIST
Inp	Outlier 925.00		NIST
Inp	900.00		NIST
Inp	899.00		NIST
Inp	906.30		NIST
Inp	901.00		NIST
Inp	913.80		NIST
Inp	906.00		NIST
Inp	899.00		NIST
Inp	905.00		NIST
Inp	914.00		NIST
Inp	909.00		NIST
Inp	904.00		NIST
Inp	892.00		NIST
Inp	909.00		NIST
Inp	900.00		NIST
Inp	913.00		NIST
Inp	900.00		NIST
Inp	Outlier 938.00		NIST
Inp	906.00		NIST
Inp	916.00		NIST
Inp	909.00		NIST
Inp	899.00		NIST
Inp	Outlier 925.00		NIST
Inp	900.00		NIST
Inp	900.00		NIST
Inp	899.00		NIST
Inp	914.00		NIST
Inp	906.00		NIST
Ip	[1081.00; 1103.50]
Ip	1092.00		NIST
Ip	1095.00		NIST
Ip	1081.00		NIST
Ip	1083.00		NIST
Ip	1094.00		NIST
Ip	Outlier 1103.50		NIST
Ip	1090.00		NIST
Ip	1085.00		NIST
Ip	1091.00		NIST
Ip	1089.00		NIST
Ip	1092.00		NIST
Ip	1084.00		NIST
Ip	1090.00		NIST
Ip	1091.00		NIST
Ip	1090.00		NIST
Ip	1091.00		NIST
Ip	1084.00		NIST
Ip	1091.00		NIST
Ip	1094.00		NIST
Ip	1084.00		NIST
Ip	1089.00		NIST
Ip	1090.00		NIST
Tboil	[420.15; 422.20]	K
Tboil	421.80	K	KDB
Tboil	420.70	K	NIST
Tboil	420.15 ± 1.50	K	NIST
Tboil	420.50 ± 0.50	K	NIST
Tboil	420.50 ± 0.50	K	NIST
Tboil	421.80 ± 0.25	K	NIST
Tboil	420.65 ± 1.50	K	NIST
Tboil	422.20 ± 2.00	K	NIST
Tc	[601.89; 602.00]	K
Tc	602.00	K	KDB
Tc	601.89 ± 6.00	K	NIST
Tfus	[192.40; 192.50]	K
Tfus	192.40	K	KDB
Tfus	192.50 ± 0.15	K	NIST
Vc	0.505	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
ΔvapH	46.90	kJ/mol	349.00	NIST
Pvap	[0.11; 2.22]	kPa	[274.20; 319.20]
Pvap	0.11	kPa	274.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.13	kPa	276.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.15	kPa	278.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.21	kPa	283.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.30	kPa	288.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.43	kPa	293.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.60	kPa	298.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.83	kPa	303.30	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.14	kPa	308.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.36	kPa	311.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.50	kPa	313.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.85	kPa	316.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.22	kPa	319.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
ρl	875.00	kg/m3	273.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[190.90; 441.24]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.76610e+01
Coefficient B			7.20880e-01
Coefficient C			-3.23200e-04
Coefficient D			2.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	190.90	J/mol×K	273.00	Calculated Property
Cp,gas	233.39	J/mol×K	353.78	Calculated Property
Cp,gas	272.02	J/mol×K	434.56	Calculated Property
Cp,gas	306.87	J/mol×K	515.33	Calculated Property
Cp,gas	338.02	J/mol×K	596.11	Calculated Property
Cp,gas	365.57	J/mol×K	676.89	Calculated Property
Cp,gas	389.58	J/mol×K	757.67	Calculated Property
Cp,gas	410.14	J/mol×K	838.44	Calculated Property
Cp,gas	427.33	J/mol×K	919.22	Calculated Property
Cp,gas	441.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0192092; 0.0002564]	Pa×s	[192.45; 421.36]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.18977e+01
Coefficient B			1.52908e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			192.45
Temperature range, max.			421.36
η	0.0192092	Pa×s	192.45	Calculated Property
η	0.0075981	Pa×s	217.88	Calculated Property
η	0.0036485	Pa×s	243.32	Calculated Property
η	0.0020129	Pa×s	268.75	Calculated Property
η	0.0012308	Pa×s	294.19	Calculated Property
η	0.0008139	Pa×s	319.62	Calculated Property
η	0.0005720	Pa×s	345.06	Calculated Property
η	0.0004220	Pa×s	370.49	Calculated Property
η	0.0003237	Pa×s	395.93	Calculated Property
η	0.0002564	Pa×s	421.36	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[8.50e-06; 2503.61]	kPa	[192.45; 602.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			7.73503e+01
Coefficient B			-8.03882e+03
Coefficient C			-9.01363e+00
Coefficient D			4.18948e-06
Coefficient E			0.00000e+00
Temperature range, min.			192.45
Temperature range, max.			602.00
Pvap	8.50e-06	kPa	192.45	Calculated Property
Pvap	4.01e-03	kPa	237.96	Calculated Property
Pvap	0.21	kPa	283.46	Calculated Property
Pvap	3.08	kPa	328.97	Calculated Property
Pvap	21.33	kPa	374.47	Calculated Property
Pvap	90.38	kPa	419.98	Calculated Property
Pvap	275.00	kPa	465.48	Calculated Property
Pvap	665.26	kPa	510.99	Calculated Property
Pvap	1368.08	kPa	556.49	Calculated Property
Pvap	2503.61	kPa	602.00	Calculated Property
Pvap	[0.13; 101.57]	kPa	[277.30; 420.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.55662e+01
Coefficient B			-4.15929e+03
Coefficient C			-4.06980e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			277.30
Temperature range, max.			420.70
Pvap	0.13	kPa	277.30	Calculated Property
Pvap	0.40	kPa	293.23	Calculated Property
Pvap	1.08	kPa	309.17	Calculated Property
Pvap	2.56	kPa	325.10	Calculated Property
Pvap	5.57	kPa	341.03	Calculated Property
Pvap	11.19	kPa	356.97	Calculated Property
Pvap	21.03	kPa	372.90	Calculated Property
Pvap	37.30	kPa	388.83	Calculated Property
Pvap	62.91	kPa	404.77	Calculated Property
Pvap	101.57	kPa	420.70	Calculated Property

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
• Liquid-liquid equilibrium for the system of ionic liquid [BMIm][HSO4] catalysed isobutyl isobutyrate formation
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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