Chemical Properties of Propanoic acid, 2-methyl-, 3-methylbutyl ester (CAS 2050-01-3)

InChI

InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

VFTGLSWXJMRZNB-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CC(C)CCOC(=O)C(C)C

Molecular Weight¹

158.24

CAS

2050-01-3

Other Names

• 3-methyl-1-butyl isobutyrate
• 3-methylbutyl 2-methylpropanoate
• 3-methylbutyl isobutyrate
• Isoamyl 2-methylpropanoate
• Isoamyl isobutanoate
• Isopentyl alcohol, isobutyrate
• Isopentyl isobutanoate
• iso-Amyl iso-butyrate
• isoamyl isobutyrate
• isobutyric acid, isopentyl ester
• isopentyl 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).
• 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).
• 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	0.5081		Relay (1.0) Calculated Property
ΔfH°gas	-559.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.39	kJ/mol	Joback Calculated Property
ΔvapH°	48.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.83	eV	Relay (1.0) Calculated Property
log10WS	-2.38		Relay (1.0) Calculated Property
logPoct/wat	2.232		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2354.20	kPa	Joback Calculated Property
Inp	[992.00; 1021.00]
Inp	994.00		NIST
Inp	998.00		NIST
Inp	998.00		NIST
Inp	1000.00		NIST
Inp	994.00		NIST
Inp	996.00		NIST
Inp	1020.00		NIST
Inp	1021.00		NIST
Inp	1013.40		NIST
Inp	996.00		NIST
Inp	1014.00		NIST
Inp	1015.00		NIST
Inp	1018.00		NIST
Inp	995.00		NIST
Inp	998.00		NIST
Inp	1021.00		NIST
Inp	1018.30		NIST
Inp	995.00		NIST
Inp	1013.00		NIST
Inp	1017.00		NIST
Inp	994.00		NIST
Inp	998.00		NIST
Inp	997.00		NIST
Inp	1014.00		NIST
Inp	1014.00		NIST
Inp	1007.00		NIST
Inp	994.00		NIST
Inp	1011.00		NIST
Inp	1019.00		NIST
Inp	997.00		NIST
Inp	992.00		NIST
Inp	1014.00		NIST
Inp	1021.00		NIST
Inp	994.00		NIST
I	[1183.00; 1234.00]
I	1190.00		NIST
I	1214.00		NIST
I	1187.00		NIST
I	1195.00		NIST
I	1194.00		NIST
I	1183.00		NIST
I	Outlier 1234.00		NIST
I	1183.00		NIST
I	1187.00		NIST
I	1195.00		NIST
I	1187.00		NIST
I	1214.00		NIST
I	1195.00		NIST
Tboil	[442.10; 442.95]	K
Tboil	442.95 ± 0.30	K	NIST
Tboil	442.10 ± 0.50	K	NIST
Tc	616.03	K	Relay (1.0) Calculated Property
Tfus	194.32	K	Relay (1.0) Calculated Property
Vc	0.552	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	[47.40; 51.70]	kJ/mol	[298.15; 364.50]
ΔvapH	51.70	kJ/mol	298.15	Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
ΔvapH	47.40	kJ/mol	364.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.11; 492.83]	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			1.67520e+01
Coefficient B			8.15880e-01
Coefficient C			-3.77600e-04
Coefficient D			3.78000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.11	J/mol×K	273.00	Calculated Property
Cp,gas	259.81	J/mol×K	353.78	Calculated Property
Cp,gas	303.09	J/mol×K	434.56	Calculated Property
Cp,gas	342.10	J/mol×K	515.33	Calculated Property
Cp,gas	376.93	J/mol×K	596.11	Calculated Property
Cp,gas	407.73	J/mol×K	676.89	Calculated Property
Cp,gas	434.59	J/mol×K	757.67	Calculated Property
Cp,gas	457.65	J/mol×K	838.44	Calculated Property
Cp,gas	477.03	J/mol×K	919.22	Calculated Property
Cp,gas	492.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0178089; 0.0002282]	Pa×s	[203.52; 448.56]	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			-1.20039e+01
Coefficient B			1.62324e+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.			203.52
Temperature range, max.			448.56
η	0.0178089	Pa×s	203.52	Calculated Property
η	0.0069490	Pa×s	230.75	Calculated Property
η	0.0033073	Pa×s	257.97	Calculated Property
η	0.0018138	Pa×s	285.20	Calculated Property
η	0.0011046	Pa×s	312.43	Calculated Property
η	0.0007283	Pa×s	339.65	Calculated Property
η	0.0005108	Pa×s	366.88	Calculated Property
η	0.0003763	Pa×s	394.11	Calculated Property
η	0.0002884	Pa×s	421.34	Calculated Property
η	0.0002282	Pa×s	448.56	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.37]	kPa	[287.90; 442.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52404e+01
Coefficient B			-4.25664e+03
Coefficient C			-4.12460e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			287.90
Temperature range, max.			442.00
Pvap	0.13	kPa	287.90	Calculated Property
Pvap	0.41	kPa	305.02	Calculated Property
Pvap	1.09	kPa	322.14	Calculated Property
Pvap	2.60	kPa	339.27	Calculated Property
Pvap	5.66	kPa	356.39	Calculated Property
Pvap	11.35	kPa	373.51	Calculated Property
Pvap	21.27	kPa	390.63	Calculated Property
Pvap	37.58	kPa	407.76	Calculated Property
Pvap	63.10	kPa	424.88	Calculated Property
Pvap	101.37	kPa	442.00	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-methyl-, 3-methylbutyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
• Joback Method
• McGowan Method
• NIST Webbook

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