Chemical Properties of Propanoic acid, 2-methylpropyl ester (CAS 540-42-1)

InChI

InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3

InChI Key

FZXRXKLUIMKDEL-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCC(=O)OCC(C)C

Molecular Weight¹

130.18

CAS

540-42-1

Other Names

• 2-METHYLPROPYL PROPIONATE
• 2-Methylpropyl propanoate
• ISOBUTYL ESTER PRORIONIC ACID
• ISOBUTYL PROPIONATE
• Isobutyl ester of propanoic acid
• Isobutyl propanoate
• Propionic acid, isobutyl ester
• UN 2394
• iso-Butyl n-propionate

• 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_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_boilr : Boiling point at reduced pressure (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
ΔfG°	-228.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-437.89	kJ/mol	Joback Calculated Property
ΔfusH°	13.15	kJ/mol	Joback Calculated Property
ΔvapH°	39.94	kJ/mol	Joback Calculated Property
IE	9.94	eV	NIST
log10WS	-1.37		Crippen Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2770.00	kPa	KDB
Inp	[843.00; 873.00]
Inp	852.80		NIST
Inp	854.00		NIST
Inp	852.00		NIST
Inp	848.00		NIST
Inp	849.00		NIST
Inp	852.00		NIST
Inp	853.00		NIST
Inp	851.00		NIST
Inp	848.00		NIST
Inp	852.00		NIST
Inp	863.00		NIST
Inp	843.00		NIST
Inp	848.00		NIST
Inp	866.00		NIST
Inp	859.00		NIST
Inp	Outlier 873.00		NIST
Inp	850.00		NIST
Inp	Outlier 873.00		NIST
Inp	868.00		NIST
Inp	865.00		NIST
Inp	848.00		NIST
Inp	852.00		NIST
Inp	853.00		NIST
Inp	852.00		NIST
Inp	851.00		NIST
Inp	852.00		NIST
I	[1065.00; 1091.00]
I	1079.00		NIST
I	1079.00		NIST
I	1090.00		NIST
I	1085.00		NIST
I	1083.00		NIST
I	1065.00		NIST
I	1087.00		NIST
I	1069.00		NIST
I	1079.00		NIST
I	1071.00		NIST
I	1079.00		NIST
I	1091.00		NIST
I	1071.00		NIST
I	1091.00		NIST
I	1071.00		NIST
I	1079.00		NIST
I	1091.00		NIST
Tboil	[407.65; 410.15]	K
Tboil	410.00	K	KDB
Tboil	410.00	K	NIST
Tboil	410.15 ± 1.50	K	NIST
Tboil	410.05 ± 1.00	K	NIST
Tboil	410.00 ± 0.50	K	NIST
Tboil	Outlier 407.65 ± 1.00	K	NIST
Tboil	409.65 ± 1.00	K	NIST
Tc	[583.80; 592.00]	K
Tc	592.00	K	KDB
Tc	583.80 ± 1.00	K	NIST
Tc	591.90 ± 6.00	K	NIST
Tfus	[201.70; 201.80]	K
Tfus	201.70	K	KDB
Tfus	201.80 ± 0.40	K	NIST
Vc	0.446	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[238.73; 301.45]	J/mol×K	[435.41; 615.76]
Cp,gas	238.73	J/mol×K	435.41	Joback Calculated Property
Cp,gas	250.17	J/mol×K	465.47	Joback Calculated Property
Cp,gas	261.22	J/mol×K	495.53	Joback Calculated Property
Cp,gas	271.87	J/mol×K	525.58	Joback Calculated Property
Cp,gas	282.12	J/mol×K	555.64	Joback Calculated Property
Cp,gas	291.98	J/mol×K	585.70	Joback Calculated Property
Cp,gas	301.45	J/mol×K	615.76	Joback Calculated Property
η	[0.0002542; 0.0047724]	Pa×s	[225.81; 435.41]
η	0.0047724	Pa×s	225.81	Joback Calculated Property
η	0.0021099	Pa×s	260.74	Joback Calculated Property
η	0.0011312	Pa×s	295.68	Joback Calculated Property
η	0.0006919	Pa×s	330.61	Joback Calculated Property
η	0.0004649	Pa×s	365.54	Joback Calculated Property
η	0.0003348	Pa×s	400.48	Joback Calculated Property
η	0.0002542	Pa×s	435.41	Joback Calculated Property
ΔvapH	44.90	kJ/mol	340.50	NIST
ρl	888.00	kg/m3	273.00	KDB

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[306.42; 435.07]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.51174e+01
Coefficient B			-3.72389e+03
Coefficient C			-5.53110e+01
Temperature range, min.			306.42
Temperature range, max.			435.07
Pvap	1.33	kPa	306.42	Calculated Property
Pvap	2.96	kPa	320.71	Calculated Property
Pvap	6.07	kPa	335.01	Calculated Property
Pvap	11.60	kPa	349.30	Calculated Property
Pvap	20.86	kPa	363.60	Calculated Property
Pvap	35.63	kPa	377.89	Calculated Property
Pvap	58.16	kPa	392.19	Calculated Property
Pvap	91.21	kPa	406.48	Calculated Property
Pvap	138.09	kPa	420.78	Calculated Property
Pvap	202.64	kPa	435.07	Calculated Property
Pvap	[0.14; 2390.81]	kPa	[271.15; 583.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.74201e+01
Coefficient B			-7.80755e+03
Coefficient C			-9.10012e+00
Coefficient D			5.00929e-06
Temperature range, min.			271.15
Temperature range, max.			583.00
Pvap	0.14	kPa	271.15	Calculated Property
Pvap	1.32	kPa	305.80	Calculated Property
Pvap	7.47	kPa	340.45	Calculated Property
Pvap	29.14	kPa	375.10	Calculated Property
Pvap	86.88	kPa	409.75	Calculated Property
Pvap	212.66	kPa	444.40	Calculated Property
Pvap	449.22	kPa	479.05	Calculated Property
Pvap	848.65	kPa	513.70	Calculated Property
Pvap	1472.00	kPa	548.35	Calculated Property
Pvap	2390.81	kPa	583.00	Calculated Property

Similar Compounds

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

Sources

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

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