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 ISOBUTYRATE
• 2-Methylpropyl 2-methylpropanoate
• 2-Methylpropyl 2-methylpropionate
• 2-methylpropionic acid isobutyl ester
• ISOBUTYL ISOBUTANOATE
• Isobutyl 2-methylpropanoate
• Isobutyl ester of 2-methylpropanoic acid
• Isobutyl isobutyrate
• Isobutylester kyseliny isomaselne
• Isobutyric acid, isobutyl ester
• NSC 6538
• UN 2528

• 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).
• 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
ΔcH°liquid	-4847.40 ± 1.60	kJ/mol	NIST
ΔfG°	-222.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-542.90 ± 1.70	kJ/mol	NIST
ΔfH°liquid	-587.40 ± 1.60	kJ/mol	NIST
ΔfusH°	12.22	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
log10WS	-1.55		Crippen 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	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	914.00		NIST
Inp	900.00		NIST
Inp	899.00		NIST
Inp	906.00		NIST
I	[1081.00; 1103.50]
I	1092.00		NIST
I	1095.00		NIST
I	1081.00		NIST
I	1083.00		NIST
I	1094.00		NIST
I	Outlier 1103.50		NIST
I	1090.00		NIST
I	1085.00		NIST
I	1091.00		NIST
I	1089.00		NIST
I	1092.00		NIST
I	1084.00		NIST
I	1090.00		NIST
I	1091.00		NIST
I	1090.00		NIST
I	1091.00		NIST
I	1084.00		NIST
I	1089.00		NIST
I	1090.00		NIST
I	1084.00		NIST
I	1091.00		NIST
I	1094.00		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	0.495	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[279.95; 350.42]	J/mol×K	[457.85; 640.65]
T(K) Ideal gas heat capacity (J/mol×K) 280 290 300 310 320 330 340 350 500 550 600
Cp,gas	279.95	J/mol×K	457.85	Joback Calculated Property
Cp,gas	292.89	J/mol×K	488.32	Joback Calculated Property
Cp,gas	305.35	J/mol×K	518.78	Joback Calculated Property
Cp,gas	317.32	J/mol×K	549.25	Joback Calculated Property
Cp,gas	328.83	J/mol×K	579.72	Joback Calculated Property
Cp,gas	339.86	J/mol×K	610.19	Joback Calculated Property
Cp,gas	350.42	J/mol×K	640.65	Joback Calculated Property
η	[0.0002306; 0.0076048]	Pa×s	[222.08; 457.85]
T(K) Dynamic viscosity (Pa×s) 0 1.00e-3 2.00e-3 3.00e-3 4.00e-3 5.00e-3 6.00e-3 7.00e-3 8.00e-3 300 400
η	0.0076048	Pa×s	222.08	Joback Calculated Property
η	0.0027406	Pa×s	261.38	Joback Calculated Property
η	0.0012896	Pa×s	300.67	Joback Calculated Property
η	0.0007223	Pa×s	339.97	Joback Calculated Property
η	0.0004562	Pa×s	379.26	Joback Calculated Property
η	0.0003141	Pa×s	418.56	Joback Calculated Property
η	0.0002306	Pa×s	457.85	Joback Calculated Property
ΔvapH	46.90	kJ/mol	349.00	NIST
Pvap	[0.11; 2.22]	kPa	[274.20; 319.20]
T(K) Vapor pressure (kPa) 0 0.5 1 1.5 2 280 300 320
Pvap	0.11	kPa	274.20	Transpi...
Pvap	0.13	kPa	276.20	Transpi...
Pvap	0.15	kPa	278.20	Transpi...
Pvap	0.21	kPa	283.20	Transpi...
Pvap	0.30	kPa	288.20	Transpi...
Pvap	0.43	kPa	293.20	Transpi...
Pvap	0.60	kPa	298.20	Transpi...
Pvap	0.83	kPa	303.30	Transpi...
Pvap	1.14	kPa	308.40	Transpi...
Pvap	1.36	kPa	311.20	Transpi...
Pvap	1.50	kPa	313.40	Transpi...
Pvap	1.85	kPa	316.20	Transpi...
Pvap	2.22	kPa	319.20	Transpi...
ρl	875.00	kg/m3	273.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[8.50e-06; 2503.61]	kPa	[192.45; 602.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.73503e+01
Coefficient B			-8.03882e+03
Coefficient C			-9.01363e+00
Coefficient D			4.18948e-06
Temperature range, min.			192.45
Temperature range, max.			602.00
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 200 400 600
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

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• 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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