Chemical Properties of Propanoic acid, 1-methylpropyl ester (CAS 591-34-4)

InChI

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

InChI Key

VPSLGSSVPWVZFG-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCC(=O)OC(C)CC

Molecular Weight¹

130.18

CAS

591-34-4

Other Names

• 1-Methylpropyl propanoate
• Propionic acid, sec-butyl ester
• sec-Butyl propionate

• 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_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).
• 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	0.4528		Relay (1.0) Calculated Property
ΔcH°liquid	-4185.30	kJ/mol	NIST
ΔfG°	-304.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-531.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.73	kJ/mol	Joback Calculated Property
ΔvapH°	44.96	kJ/mol	Relay (1.0) Calculated Property
IE	9.94	eV	Relay (1.0) Calculated Property
log10WS	-1.22		Relay (1.0) Calculated Property
logPoct/wat	1.738		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2838.39	kPa	Joback Calculated Property
Inp	[825.00; 889.00]
Inp	829.00		NIST
Inp	825.00		NIST
Inp	845.00		NIST
Inp	845.00		NIST
Inp	838.00		NIST
Inp	832.00		NIST
Inp	847.00		NIST
Inp	Outlier 889.00		NIST
Inp	829.00		NIST
Inp	832.00		NIST
Inp	Outlier 889.00		NIST
I	[1048.00; 1092.00]
I	1092.00		NIST
I	1067.00		NIST
I	1070.00		NIST
I	1048.00		NIST
I	1065.00		NIST
I	1092.00		NIST
Tboil	406.20	K	NIST
Tc	580.93	K	Relay (1.0) Calculated Property
Tfus	190.11	K	Relay (1.0) Calculated Property
Vc	0.448	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[170.00; 389.11]	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			2.02520e+01
Coefficient B			6.19960e-01
Coefficient C			-2.65600e-04
Coefficient D			1.45000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	170.00	J/mol×K	273.00	Calculated Property
Cp,gas	206.98	J/mol×K	353.78	Calculated Property
Cp,gas	240.69	J/mol×K	434.56	Calculated Property
Cp,gas	271.19	J/mol×K	515.33	Calculated Property
Cp,gas	298.51	J/mol×K	596.11	Calculated Property
Cp,gas	322.70	J/mol×K	676.89	Calculated Property
Cp,gas	343.81	J/mol×K	757.67	Calculated Property
Cp,gas	361.89	J/mol×K	838.44	Calculated Property
Cp,gas	376.97	J/mol×K	919.22	Calculated Property
Cp,gas	389.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0106922; 0.0002464]	Pa×s	[195.98; 415.98]	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			-1.16670e+01
Coefficient B			1.39710e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			195.98
Temperature range, max.			415.98
η	0.0106922	Pa×s	195.98	Calculated Property
η	0.0048499	Pa×s	220.42	Calculated Property
η	0.0025760	Pa×s	244.87	Calculated Property
η	0.0015348	Pa×s	269.31	Calculated Property
η	0.0009967	Pa×s	293.76	Calculated Property
η	0.0006917	Pa×s	318.20	Calculated Property
η	0.0005057	Pa×s	342.64	Calculated Property
η	0.0003854	Pa×s	367.09	Calculated Property
η	0.0003039	Pa×s	391.53	Calculated Property
η	0.0002464	Pa×s	415.98	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[302.82; 431.29]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50392e+01
Coefficient B			-3.66963e+03
Coefficient C			-5.40600e+01
Temperature range, min.			302.82
Temperature range, max.			431.29
Pvap	1.33	kPa	302.82	Calculated Property
Pvap	2.97	kPa	317.09	Calculated Property
Pvap	6.09	kPa	331.37	Calculated Property
Pvap	11.64	kPa	345.64	Calculated Property
Pvap	20.94	kPa	359.92	Calculated Property
Pvap	35.74	kPa	374.19	Calculated Property
Pvap	58.31	kPa	388.47	Calculated Property
Pvap	91.37	kPa	402.74	Calculated Property
Pvap	138.22	kPa	417.02	Calculated Property
Pvap	202.64	kPa	431.29	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 1-methylpropyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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