Chemical Properties of Butanoic acid, propyl ester (CAS 105-66-8)

InChI

InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3

InChI Key

HUAZGNHGCJGYNP-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCCOC(=O)CCC

Molecular Weight¹

130.18

CAS

105-66-8

Other Names

• Butanoic acid propyl ester
• Ethyl pentanoate
• PROPYL ESTER BUTYRIC ACID
• Propyl ester of butanoic acid
• Propyl n-butyrate
• Propylester kyseliny maselne
• butyric acid, propyl ester
• n-Butyric acid n-propyl ester
• n-Propanol butyrate
• n-Propyl butyrate
• n-Propyl n-butyrate
• propyl butanoate
• propyl butyrate
• propyl bytanoate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• γ : Surface Tension (N/m).
• 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
ω	0.4484		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔcH°liquid	-4187.80	kJ/mol	NIST
μ	1.80	debye	KDB
ΔfG°	-302.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-509.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.25	kJ/mol	Joback Calculated Property
ΔvapH°	46.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.81	eV	Relay (1.0) Calculated Property
log10WS	[-1.92; -1.75]
log10WS	-1.92		Aq. Solubility Prediction
log10WS	-1.75		Estimated Solubility
logPoct/wat	1.740		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	[2710.00; 2799.61]	kPa
Pc	2720.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Pc	2799.61	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	2710.00	kPa	KDB
Pc	2720.00 ± 30.00	kPa	NIST
Inp	[135.60; 916.00]
Inp	881.50		NIST
Inp	896.00		NIST
Inp	885.00		NIST
Inp	888.00		NIST
Inp	880.00		NIST
Inp	880.00		NIST
Inp	875.00		NIST
Inp	878.00		NIST
Inp	884.00		NIST
Inp	882.00		NIST
Inp	884.00		NIST
Inp	886.00		NIST
Inp	879.00		NIST
Inp	885.00		NIST
Inp	885.00		NIST
Inp	885.00		NIST
Inp	885.00		NIST
Inp	880.00		NIST
Inp	892.00		NIST
Inp	900.00		NIST
Inp	875.00		NIST
Inp	896.00		NIST
Inp	916.00		NIST
Inp	895.00		NIST
Inp	865.00		NIST
Inp	880.00		NIST
Inp	895.00		NIST
Inp	903.00		NIST
Inp	897.00		NIST
Inp	896.00		NIST
Inp	898.00		NIST
Inp	891.00		NIST
Inp	898.00		NIST
Inp	873.00		NIST
Inp	896.00		NIST
Inp	896.00		NIST
Inp	893.00		NIST
Inp	879.00		NIST
Inp	881.00		NIST
Inp	880.00		NIST
Inp	881.00		NIST
Inp	876.00		NIST
Inp	877.00		NIST
Inp	881.00		NIST
Inp	884.00		NIST
Inp	896.00		NIST
Inp	900.00		NIST
Inp	899.00		NIST
Inp	899.00		NIST
Inp	875.00		NIST
Inp	900.00		NIST
Inp	881.00		NIST
Inp	891.00		NIST
Inp	875.00		NIST
Inp	887.00		NIST
Inp	896.00		NIST
Inp	900.00		NIST
Inp	881.00		NIST
Inp	880.00		NIST
Inp	906.00		NIST
Inp	912.00		NIST
Inp	882.00		NIST
Inp	881.00		NIST
Inp	Outlier 135.60		NIST
Inp	Outlier 135.60		NIST
Inp	897.00		NIST
Inp	900.00		NIST
Inp	891.00		NIST
Ip	[1098.00; 1156.00]
Ip	1120.00		NIST
Ip	1135.00		NIST
Ip	1126.00		NIST
Ip	Outlier 1153.00		NIST
Ip	Outlier 1156.00		NIST
Ip	1117.00		NIST
Ip	1110.00		NIST
Ip	1123.00		NIST
Ip	1133.00		NIST
Ip	1116.00		NIST
Ip	1098.00		NIST
Ip	1122.00		NIST
Ip	1127.00		NIST
Ip	1136.00		NIST
Ip	1110.00		NIST
Ip	1110.00		NIST
Ip	1110.00		NIST
Ip	1110.00		NIST
Ip	1137.00		NIST
Ip	1123.00		NIST
Ip	1133.00		NIST
Ip	1107.00		NIST
Ip	1137.00		NIST
Ip	1110.00		NIST
Ip	1107.00		NIST
Tboil	[414.65; 417.00]	K
Tboil	416.20	K	KDB
Tboil	416.20	K	NIST
Tboil	417.00	K	NIST
Tboil	415.65 ± 1.00	K	NIST
Tboil	415.65 ± 1.00	K	NIST
Tboil	416.15 ± 1.00	K	NIST
Tboil	416.00 ± 2.00	K	NIST
Tboil	416.00 ± 0.50	K	NIST
Tboil	416.00 ± 0.50	K	NIST
Tboil	415.95 ± 1.00	K	NIST
Tboil	Outlier 414.65 ± 1.00	K	NIST
Tboil	417.00 ± 0.30	K	NIST
Tboil	416.65 ± 1.00	K	NIST
Tboil	416.75 ± 1.00	K	NIST
Tboil	416.57 ± 1.00	K	NIST
Tc	[592.50; 600.00]	K
Tc	593.10	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Tc	592.50	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	600.00	K	KDB
Tc	592.50 ± 0.60	K	NIST
Tc	593.70 ± 0.60	K	NIST
Tc	599.80 ± 5.00	K	NIST
Tfus	[177.90; 178.00]	K
Tfus	177.95	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	177.90	K	KDB
Tfus	177.95	K	Aq. Solubility Prediction
Tfus	178.00 ± 0.50	K	NIST
Vc	0.442	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[39.60; 44.30]	kJ/mol	[343.50; 410.00]
ΔvapH	44.30	kJ/mol	343.50	NIST
ΔvapH	42.00	kJ/mol	385.50	NIST
ΔvapH	39.60	kJ/mol	410.00	NIST
n0	1.39500		303.15	Correlation and Prediction of Excess Quantities and Vapor-Liquid Equilibria of Alkyl Esters + tert-Butyl Alcohol: Experimental Data for Propyl Esters + tert-Butyl Alcohol
ρl	[867.90; 879.00]	kg/m3	[288.00; 298.15]
ρl	879.00	kg/m3	288.00	KDB
ρl	867.90	kg/m3	298.15	Thermodynamic study of (alkyl esters + a,x-alkyl dihalides) VII. HE m and VE m for 20 binary mixtures {xCu 1H2u 1CO2C3H7 + (1 x)a,x-ClCH2(CH2)v 2CH2Cl}, where u = 1 to 4, a = 1 and v = x = 2 to 6. An analysis of behavior using the COSMO-RS methodology

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[312.40; 415.90]	K	[1.90; 102.00]
Tboilr	312.40	K	1.90	NIST
Tboilr	415.90	K	102.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[170.32; 388.57]	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			2.19340e+01
Coefficient B			6.14040e-01
Coefficient C			-2.62400e-04
Coefficient D			1.50000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	170.32	J/mol×K	273.00	Calculated Property
Cp,gas	206.99	J/mol×K	353.78	Calculated Property
Cp,gas	240.45	J/mol×K	434.56	Calculated Property
Cp,gas	270.74	J/mol×K	515.33	Calculated Property
Cp,gas	297.90	J/mol×K	596.11	Calculated Property
Cp,gas	322.00	J/mol×K	676.89	Calculated Property
Cp,gas	343.06	J/mol×K	757.67	Calculated Property
Cp,gas	361.15	J/mol×K	838.44	Calculated Property
Cp,gas	376.30	J/mol×K	919.22	Calculated Property
Cp,gas	388.57	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0203540; 0.0002559]	Pa×s	[177.95; 416.69]	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			-1.15330e+01
Coefficient B			1.35928e+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.			177.95
Temperature range, max.			416.69
η	0.0203540	Pa×s	177.95	Calculated Property
η	0.0075560	Pa×s	204.48	Calculated Property
η	0.0035219	Pa×s	231.00	Calculated Property
η	0.0019211	Pa×s	257.53	Calculated Property
η	0.0011735	Pa×s	284.06	Calculated Property
η	0.0007798	Pa×s	310.58	Calculated Property
η	0.0005526	Pa×s	337.11	Calculated Property
η	0.0004118	Pa×s	363.63	Calculated Property
η	0.0003194	Pa×s	390.16	Calculated Property
η	0.0002559	Pa×s	416.69	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[309.68; 441.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49207e+01
Coefficient B			-3.70105e+03
Coefficient C			-5.67560e+01
Temperature range, min.			309.68
Temperature range, max.			441.91
Pvap	1.33	kPa	309.68	Calculated Property
Pvap	2.98	kPa	324.37	Calculated Property
Pvap	6.11	kPa	339.06	Calculated Property
Pvap	11.70	kPa	353.76	Calculated Property
Pvap	21.04	kPa	368.45	Calculated Property
Pvap	35.91	kPa	383.14	Calculated Property
Pvap	58.53	kPa	397.83	Calculated Property
Pvap	91.63	kPa	412.53	Calculated Property
Pvap	138.42	kPa	427.22	Calculated Property
Pvap	202.63	kPa	441.91	Calculated Property
Pvap	[1.47e-06; 2619.03]	kPa	[177.95; 594.00]	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			7.34865e+01
Coefficient B			-7.60502e+03
Coefficient C			-8.55915e+00
Coefficient D			5.25288e-06
Coefficient E			0.00000e+00
Temperature range, min.			177.95
Temperature range, max.			594.00
Pvap	1.47e-06	kPa	177.95	Calculated Property
Pvap	1.50e-03	kPa	224.18	Calculated Property
Pvap	0.11	kPa	270.41	Calculated Property
Pvap	2.04	kPa	316.63	Calculated Property
Pvap	15.99	kPa	362.86	Calculated Property
Pvap	73.79	kPa	409.09	Calculated Property
Pvap	240.39	kPa	455.32	Calculated Property
Pvap	617.98	kPa	501.54	Calculated Property
Pvap	1347.87	kPa	547.77	Calculated Property
Pvap	2619.03	kPa	594.00	Calculated Property
Pvap	[0.13; 100.96]	kPa	[271.60; 415.90]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52851e+01
Coefficient B			-4.02083e+03
Coefficient C			-3.90800e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			271.60
Temperature range, max.			415.90
Pvap	0.13	kPa	271.60	Calculated Property
Pvap	0.41	kPa	287.63	Calculated Property
Pvap	1.09	kPa	303.67	Calculated Property
Pvap	2.60	kPa	319.70	Calculated Property
Pvap	5.65	kPa	335.73	Calculated Property
Pvap	11.32	kPa	351.77	Calculated Property
Pvap	21.19	kPa	367.80	Calculated Property
Pvap	37.42	kPa	383.83	Calculated Property
Pvap	62.83	kPa	399.87	Calculated Property
Pvap	100.96	kPa	415.90	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.01]	N/m	[178.15; 416.15]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			5.43750e-02
Coefficient B			-1.00000e-04
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			178.15
Temperature range, max.			416.15
γ	0.04	N/m	178.15	Calculated Property
γ	0.03	N/m	204.59	Calculated Property
γ	0.03	N/m	231.04	Calculated Property
γ	0.03	N/m	257.48	Calculated Property
γ	0.03	N/m	283.93	Calculated Property
γ	0.02	N/m	310.37	Calculated Property
γ	0.02	N/m	336.82	Calculated Property
γ	0.02	N/m	363.26	Calculated Property
γ	0.02	N/m	389.71	Calculated Property
γ	0.01	N/m	416.15	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, propyl ester.

Mixtures

• Ethane, 1,2-dichloro- + Butanoic acid, propyl ester
• Butanoic acid, propyl ester + Propane, 1,3-dichloro-
• Butane, 1,4-dichloro- + Butanoic acid, propyl ester
• Pentane, 1,5-dichloro- + Butanoic acid, propyl ester
• Butanoic acid, propyl ester + Hexane, 1,6-dichloro-
• 2-Propanol, 2-methyl- + Butanoic acid, propyl ester

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Thermodynamic study of (alkyl esters + a,x-alkyl dihalides) VII. HE m and VE m for 20 binary mixtures {xCu 1H2u 1CO2C3H7 + (1 x)a,x-ClCH2(CH2)v 2CH2Cl}, where u = 1 to 4, a = 1 and v = x = 2 to 6. An analysis of behavior using the COSMO-RS methodology
• Correlation and Prediction of Excess Quantities and Vapor-Liquid Equilibria of Alkyl Esters + tert-Butyl Alcohol: Experimental Data for Propyl Esters + tert-Butyl Alcohol
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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