Chemical Properties of Propanoic acid, propyl ester (CAS 106-36-5)

InChI

InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3

InChI Key

MCSINKKTEDDPNK-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CCCOC(=O)CC

Molecular Weight¹

116.16

CAS

106-36-5

Other Names

• NSC 72022
• PROPIONIC ACID N-PROPYL ESTER
• PROPYL PROPANOATE
• PROPYL PROPIONATE
• Propionic acid, propyl ester
• Propyl ester of propanoic acid
• Propylester kyseliny propionove
• methyl butyrate
• n-Propyl n-propanoate
• n-Propyl n-propionate
• n-Propyl propanoate
• n-Propyl propionate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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.
• γ : Surface Tension (N/m).
• 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	0.4494		Relay (1.0) Calculated Property
ΔcH°liquid	-3545.00	kJ/mol	NIST
μ	1.80	debye	KDB
ΔfG°	-234.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-486.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.08	kJ/mol	Joback Calculated Property
ΔvapH°	[35.60; 43.48]	kJ/mol
ΔvapH°	43.48	kJ/mol	NIST
ΔvapH°	35.60 ± 0.01	kJ/mol	NIST
IE	9.96	eV	NIST
log10WS	[-0.82; -0.82]
log10WS	-0.82		Aq. Solubility Prediction
log10WS	-0.82		Estimated Solubility
logPoct/wat	1.350		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	[3020.00; 3060.00]	kPa
Pc	3020.00	kPa	KDB
Pc	3060.00 ± 30.00	kPa	NIST
Inp	[751.00; 814.00]
Inp	792.60		NIST
Inp	778.99		NIST
Inp	800.00		NIST
Inp	795.00		NIST
Inp	785.00		NIST
Inp	807.00		NIST
Inp	794.00		NIST
Inp	792.00		NIST
Inp	792.00		NIST
Inp	Outlier 752.00		NIST
Inp	759.00		NIST
Inp	Outlier 752.00		NIST
Inp	789.00		NIST
Inp	797.00		NIST
Inp	792.00		NIST
Inp	787.00		NIST
Inp	Outlier 751.00		NIST
Inp	Outlier 752.00		NIST
Inp	796.00		NIST
Inp	796.00		NIST
Inp	789.00		NIST
Inp	792.40		NIST
Inp	814.00		NIST
Inp	807.00		NIST
Inp	809.00		NIST
Inp	802.00		NIST
Inp	811.00		NIST
Inp	785.00		NIST
Inp	814.00		NIST
Inp	809.00		NIST
Inp	807.00		NIST
Inp	789.00		NIST
Inp	801.00		NIST
Inp	785.00		NIST
Inp	810.00		NIST
Inp	789.00		NIST
Inp	793.00		NIST
Inp	796.00		NIST
Inp	792.40		NIST
I	[1008.00; 1080.00]
I	1065.00		NIST
I	1064.00		NIST
I	1039.00		NIST
I	1042.00		NIST
I	1040.00		NIST
I	1050.00		NIST
I	1047.00		NIST
I	1080.00		NIST
I	1056.00		NIST
I	1025.00		NIST
I	1043.00		NIST
I	1010.00		NIST
I	1008.00		NIST
I	1032.00		NIST
I	1045.00		NIST
I	1023.00		NIST
I	1059.00		NIST
I	1065.00		NIST
I	1050.00		NIST
I	1056.00		NIST
I	1025.00		NIST
Tboil	[394.15; 397.90]	K
Tboil	395.60	K	KDB
Tboil	395.51	K	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Tboil	395.70	K	NIST
Tboil	395.60	K	NIST
Tboil	396.35 ± 0.50	K	NIST
Tboil	396.15 ± 0.50	K	NIST
Tboil	395.60 ± 1.00	K	NIST
Tboil	395.30 ± 0.50	K	NIST
Tboil	395.80 ± 0.30	K	NIST
Tboil	Outlier 394.15 ± 1.00	K	NIST
Tboil	396.60 ± 0.30	K	NIST
Tboil	395.80 ± 1.50	K	NIST
Tboil	395.65 ± 1.00	K	NIST
Tboil	395.59 ± 2.00	K	NIST
Tboil	Outlier 397.90 ± 1.00	K	NIST
Tc	[563.70; 578.00]	K
Tc	578.00	K	KDB
Tc	571.00 ± 1.00	K	NIST
Tc	568.60 ± 0.60	K	NIST
Tc	578.00	K	NIST
Tc	563.70 ± 6.00	K	NIST
Tc	578.00 ± 8.00	K	NIST
Tfus	[197.20; 197.30]	K
Tfus	197.20	K	KDB
Tfus	197.20	K	Aq. Solubility Prediction
Tfus	197.30 ± 0.30	K	NIST
Vc	0.395	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[199.87; 254.27]	J/mol×K	[412.97; 590.55]
Cp,gas	199.87	J/mol×K	412.97	Joback Calculated Property
Cp,gas	209.71	J/mol×K	442.57	Joback Calculated Property
Cp,gas	219.25	J/mol×K	472.16	Joback Calculated Property
Cp,gas	228.47	J/mol×K	501.76	Joback Calculated Property
Cp,gas	237.38	J/mol×K	531.36	Joback Calculated Property
Cp,gas	245.98	J/mol×K	560.96	Joback Calculated Property
Cp,gas	254.27	J/mol×K	590.55	Joback Calculated Property
Cp,liquid	[226.65; 229.00]	J/mol×K	[298.15; 298.38]
Cp,liquid	226.65	J/mol×K	298.15	NIST
Cp,liquid	229.00	J/mol×K	298.38	NIST
η	[0.0002729; 0.0030279]	Pa×s	[229.54; 412.97]
η	0.0030279	Pa×s	229.54	Joback Calculated Property
η	0.0016017	Pa×s	260.11	Joback Calculated Property
η	0.0009687	Pa×s	290.68	Joback Calculated Property
η	0.0006447	Pa×s	321.25	Joback Calculated Property
η	0.0004605	Pa×s	351.83	Joback Calculated Property
η	0.0003472	Pa×s	382.40	Joback Calculated Property
η	0.0002729	Pa×s	412.97	Joback Calculated Property
ΔvapH	[35.54; 43.10]	kJ/mol	[313.00; 395.60]
ΔvapH	42.10 ± 0.10	kJ/mol	313.00	NIST
ΔvapH	43.10	kJ/mol	327.50	NIST
ΔvapH	41.10 ± 0.10	kJ/mol	328.00	NIST
ΔvapH	40.00 ± 0.10	kJ/mol	343.00	NIST
ΔvapH	38.80 ± 0.10	kJ/mol	358.00	NIST
ΔvapH	39.90	kJ/mol	365.00	NIST
ΔvapH	37.60	kJ/mol	392.00	NIST
ΔvapH	35.54	kJ/mol	395.60	NIST
Pvap	[33.58; 101.30]	kPa	[361.75; 395.51]
Pvap	33.58	kPa	361.75	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	40.92	kPa	367.30	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	47.90	kPa	371.88	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	51.21	kPa	373.82	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	60.00	kPa	378.75	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	60.83	kPa	379.07	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	70.32	kPa	383.56	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	77.90	kPa	386.81	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	86.38	kPa	390.13	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	93.37	kPa	392.74	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	101.30	kPa	395.51	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
n0	[1.38090; 1.39060]		[298.15; 318.15]
n0	1.39060		298.15	Physical properties of (propyl propanoate + hexane + toluene) at 298.15 K
n0	1.39050		298.15	Densities, Surface Tensions, and Refractive Indexes of Propyl Propanoate + Hexane + m-Xylene at 298.15 K
n0	1.38820		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
n0	1.38090		318.15	Thermodynamic properties of (an ester + and alkane). XVII. Experimental He and Ve values for (an alkyl propanoate + an alkane) at 318.15K
ρl	[875.53; 881.62]	kg/m3	[293.00; 298.15]
ρl	881.00	kg/m3	293.00	KDB
ρl	875.53	kg/m3	298.10	Excess Molar Enthalpies of Propyl Propanoate + 1-Hexanol + Benzene at the Temperatures of 25 :C and 35 :C
ρl	875.61	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
ρl	881.62	kg/m3	298.15	Phase Equilibria for Reactive Distillation of Propyl Propanoate. Pure Component Property Data, Vapor-Liquid Equilibria, and Liquid-Liquid Equilibria
ρl	875.53	kg/m3	298.15	Surface Tension Deviations and Excess Molar Volumes on the Ternary System Propyl Propanoate + Hexane + p-Xylene at 298.15 K
γ	0.02	N/m	298.15	Experimental and theoretical surface tension deviations in the binary systems propyl propanoate + o-, m- and p-xylene at 298.15K

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[294.42; 420.70]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49902e+01
Coefficient B			-3.57685e+03
Coefficient C			-5.11410e+01
Temperature range, min.			294.42
Temperature range, max.			420.70
Pvap	1.33	kPa	294.42	Calculated Property
Pvap	2.97	kPa	308.45	Calculated Property
Pvap	6.10	kPa	322.48	Calculated Property
Pvap	11.66	kPa	336.51	Calculated Property
Pvap	20.98	kPa	350.54	Calculated Property
Pvap	35.82	kPa	364.58	Calculated Property
Pvap	58.41	kPa	378.61	Calculated Property
Pvap	91.49	kPa	392.64	Calculated Property
Pvap	138.32	kPa	406.67	Calculated Property
Pvap	202.66	kPa	420.70	Calculated Property
Pvap	[1.83e-04; 3021.65]	kPa	[197.25; 578.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.22076e+01
Coefficient B			-6.89668e+03
Coefficient C			-6.80611e+00
Coefficient D			3.05862e-06
Temperature range, min.			197.25
Temperature range, max.			578.00
Pvap	1.83e-04	kPa	197.25	Calculated Property
Pvap	0.02	kPa	239.56	Calculated Property
Pvap	0.66	kPa	281.86	Calculated Property
Pvap	6.73	kPa	324.17	Calculated Property
Pvap	37.21	kPa	366.47	Calculated Property
Pvap	137.14	kPa	408.78	Calculated Property
Pvap	381.57	kPa	451.08	Calculated Property
Pvap	868.98	kPa	493.39	Calculated Property
Pvap	1710.39	kPa	535.69	Calculated Property
Pvap	3021.65	kPa	578.00	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, propyl ester.

Mixtures

• Propanoic acid, propyl ester + o-Xylene
• Propanoic acid, propyl ester + Benzene, 1,3-dimethyl-
• Propanoic acid, propyl ester + p-Xylene
• Propanoic acid, propyl ester + Heptane
• Propanoic acid, propyl ester + Nonane
• Propanoic acid, propyl ester + Undecane
• Propanoic acid, propyl ester + Tridecane
• Propanoic acid, propyl ester + Pentadecane
• Heptadecane + Propanoic acid, propyl ester
• Toluene + Propanoic acid, propyl ester
• n-Hexane + Toluene + Propanoic acid, propyl ester
• Propanoic acid, propyl ester + Ethane, 1,2-dichloro-
• Propanoic acid, propyl ester + Propane, 1,3-dichloro-
• Propanoic acid, propyl ester + Butane, 1,4-dichloro-
• Propanoic acid, propyl ester + Pentane, 1,5-dichloro-
• Propanoic acid, propyl ester + Hexane, 1,6-dichloro-
• Propanoic acid, propyl ester + Octane
• Propanoic acid, propyl ester + 1-Hexanol
• Benzene + Propanoic acid, propyl ester + 1-Hexanol
• n-Hexane + Propanoic acid, propyl ester + Benzene, 1,3-dimethyl-

Find more mixtures with Propanoic acid, propyl ester.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Experimental and theoretical surface tension deviations in the binary systems propyl propanoate + o-, m- and p-xylene at 298.15K
• Experimental determination and calculation of the critical curves for the binary systems of CO2 containing ketone, alkane, ester and alcohol, respectively
• Liquid-liquid equilibrium for the quaternary system propionic acid + n-propanol + n-propyl propionate + water at 293.15, 313.15 and 333.15 K
• Thermodynamic properties of (an ester + and alkane). XVII. Experimental He and Ve values for (an alkyl propanoate + an alkane) at 318.15K
• Physical properties of (propyl propanoate + hexane + toluene) at 298.15 K
• 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
• Liquid-liquid equilibrium of alcohol-ester systems with deep eutectic solvent on the base of choline chloride
• Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
• Excess Molar Enthalpies of Propyl Propanoate + 1-Hexanol + Benzene at the Temperatures of 25 :C and 35 :C
• Densities, Surface Tensions, and Refractive Indexes of Propyl Propanoate + Hexane + m-Xylene at 298.15 K
• Correlation and Prediction of Excess Quantities and Vapor-Liquid Equilibria of Alkyl Esters + tert-Butyl Alcohol: Experimental Data for Propyl Esters + tert-Butyl Alcohol
• Phase Equilibria for Reactive Distillation of Propyl Propanoate. Pure Component Property Data, Vapor-Liquid Equilibria, and Liquid-Liquid Equilibria
• Vapor-Liquid Equilibrium Data of (Carbon Dioxide + Methyl Propionate) and (Carbon Dioxide + Propyl Propionate) at Pressures from (1.00 to 12.00) MPa and Temperatures from (313.0 to 373.0) K
• Surface Tension Deviations and Excess Molar Volumes on the Ternary System Propyl Propanoate + Hexane + p-Xylene at 298.15 K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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