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

• Butyric acid, propyl ester
• N-PROPYL N-BUTYRATE
• PROPYL BUTANOATE
• PROPYL BUTYRATE
• PROPYL ESTER BUTYRIC ACID
• Propyl ester of butanoic acid
• Propyl n-butyrate
• Propylester kyseliny maselne
• n-Butyric acid n-propyl ester
• n-Propanol butyrate
• n-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 : 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
ω	0.4995		Relay (1.0) Calculated Property
ΔcH°liquid	-4187.80	kJ/mol	NIST
μ	1.80	debye	KDB
ΔfG°	-225.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-509.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.67	kJ/mol	Joback Calculated Property
ΔvapH°	44.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.81	eV	Relay (1.0) Calculated Property
log10WS	-1.92		Aq. Solubility Prediction
logPoct/wat	1.740		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	[2710.00; 2720.00]	kPa
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	900.00		NIST
Inp	891.00		NIST
Inp	897.00		NIST
Inp	Outlier 135.60		NIST
I	[1098.00; 1156.00]
I	1120.00		NIST
I	1135.00		NIST
I	1126.00		NIST
I	Outlier 1153.00		NIST
I	Outlier 1156.00		NIST
I	1117.00		NIST
I	1110.00		NIST
I	1123.00		NIST
I	1133.00		NIST
I	1116.00		NIST
I	1098.00		NIST
I	1122.00		NIST
I	1127.00		NIST
I	1136.00		NIST
I	1110.00		NIST
I	1110.00		NIST
I	1110.00		NIST
I	1110.00		NIST
I	1137.00		NIST
I	1123.00		NIST
I	1133.00		NIST
I	1107.00		NIST
I	1137.00		NIST
I	1110.00		NIST
I	1107.00		NIST
Tboil	416.20	K	KDB
Tc	[592.50; 600.00]	K
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	177.90	K	KDB
Tfus	177.95	K	Aq. Solubility Prediction
Tfus	178.00 ± 0.50	K	NIST
Vc	0.452	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[238.65; 299.73]	J/mol×K	[435.85; 612.24]
Cp,gas	238.65	J/mol×K	435.85	Joback Calculated Property
Cp,gas	249.76	J/mol×K	465.25	Joback Calculated Property
Cp,gas	260.50	J/mol×K	494.65	Joback Calculated Property
Cp,gas	270.86	J/mol×K	524.04	Joback Calculated Property
Cp,gas	280.85	J/mol×K	553.44	Joback Calculated Property
Cp,gas	290.48	J/mol×K	582.84	Joback Calculated Property
Cp,gas	299.73	J/mol×K	612.24	Joback Calculated Property
η	[0.0002656; 0.0031909]	Pa×s	[240.81; 435.85]
η	0.0031909	Pa×s	240.81	Joback Calculated Property
η	0.0016480	Pa×s	273.32	Joback Calculated Property
η	0.0009795	Pa×s	305.82	Joback Calculated Property
η	0.0006434	Pa×s	338.33	Joback Calculated Property
η	0.0004549	Pa×s	370.84	Joback Calculated Property
η	0.0003401	Pa×s	403.34	Joback Calculated Property
η	0.0002656	Pa×s	435.85	Joback Calculated Property
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
Pvap	[1.33; 202.63]	kPa	[309.68; 441.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
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(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.34865e+01
Coefficient B			-7.60502e+03
Coefficient C			-8.55915e+00
Coefficient D			5.25288e-06
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

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
• 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
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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