Chemical Properties of 1-Butanol, 3-methyl-, propanoate (CAS 105-68-0)

InChI

InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3

InChI Key

XAOGXQMKWQFZEM-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCC(=O)OCCC(C)C

Molecular Weight¹

144.21

CAS

105-68-0

Other Names

• 1-Butanol, 3-methyl-, 1-propanoate
• 3-Methyl-1-butyl propanoate
• 3-Methylbutyl propionate
• 3-methylbutyl propanoate
• Isoamyl propanoate
• Isopentyl alcohol, propionate
• Isopentyl propionate
• NSC 7932
• Propionic acid, isopentyl ester
• iso-Amyl n-propionate
• isoamyl propionate
• isopentyl propanoate
• propanoic acid, 3-methylbutyl ester
• propionic acid, isoamyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boil : Boiling point at given 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	0.4929		Relay (1.0) Calculated Property
ΔfG°	-296.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-534.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.32	kJ/mol	Joback Calculated Property
ΔvapH°	47.13	kJ/mol	Relay (1.0) Calculated Property
IE	9.88	eV	Relay (1.0) Calculated Property
log10WS	-1.92		Relay (1.0) Calculated Property
logPoct/wat	1.986		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2568.89	kPa	Joback Calculated Property
Inp	[926.00; 975.00]
Inp	947.00		NIST
Inp	937.00		NIST
Inp	958.00		NIST
Inp	961.00		NIST
Inp	950.00		NIST
Inp	955.00		NIST
Inp	953.00		NIST
Inp	Outlier 926.00		NIST
Inp	948.00		NIST
Inp	954.00		NIST
Inp	955.00		NIST
Inp	948.00		NIST
Inp	948.00		NIST
Inp	969.00		NIST
Inp	950.00		NIST
Inp	950.00		NIST
Inp	969.00		NIST
Inp	949.00		NIST
Inp	972.00		NIST
Inp	952.00		NIST
Inp	952.00		NIST
Inp	974.00		NIST
Inp	973.90		NIST
Inp	972.00		NIST
Inp	952.00		NIST
Inp	954.00		NIST
Inp	954.00		NIST
Inp	969.00		NIST
Inp	971.00		NIST
Inp	975.00		NIST
Inp	960.00		NIST
Inp	948.00		NIST
Inp	966.00		NIST
Inp	958.00		NIST
Inp	954.00		NIST
Inp	969.00		NIST
Inp	948.00		NIST
Inp	966.00		NIST
I	[1176.00; 1238.00]
I	1206.00		NIST
I	Outlier 1238.00		NIST
I	1198.00		NIST
I	1196.00		NIST
I	1186.00		NIST
I	1200.00		NIST
I	1184.00		NIST
I	1183.00		NIST
I	1192.00		NIST
I	1176.00		NIST
I	1181.00		NIST
I	1176.00		NIST
I	1188.00		NIST
I	1180.00		NIST
I	1180.00		NIST
I	1184.00		NIST
I	1176.00		NIST
I	1183.00		NIST
I	1192.00		NIST
Tboil	[431.65; 433.90]	K
Tboil	433.87	K	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	433.40	K	KDB
Tboil	433.90	K	NIST
Tboil	433.85 ± 0.25	K	NIST
Tboil	433.45 ± 1.00	K	NIST
Tboil	433.50 ± 0.50	K	NIST
Tboil	Outlier 431.65 ± 1.00	K	NIST
Tc	[611.00; 611.39]	K
Tc	611.00	K	KDB
Tc	611.39 ± 6.00	K	NIST
Tfus	190.85	K	Relay (1.0) Calculated Property
Vc	0.496	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	285.20	J/mol×K	298.15	NIST
ρl	[848.98; 870.00]	kg/m3	[293.00; 313.20]
ρl	870.00	kg/m3	293.00	KDB
ρl	868.55	kg/m3	293.20	Liquid-liquid equilibrium data and thermophysical properties for ternary systems composed of water, acetic acid and different solvents
ρl	848.98	kg/m3	313.20	Liquid-liquid equilibrium data and thermophysical properties for ternary systems composed of water, acetic acid and different solvents

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboil	[381.77; 461.35]	K	[20.00; 200.00]
Tboil	381.77	K	20.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	393.43	K	30.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	402.13	K	40.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	409.26	K	50.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	415.18	K	60.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	420.42	K	70.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	425.06	K	80.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	429.43	K	90.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	437.07	K	110.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	440.36	K	120.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	443.47	K	130.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	446.39	K	140.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	449.17	K	150.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	451.76	K	160.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	454.42	K	170.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	456.84	K	180.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	459.15	K	190.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
Tboil	461.35	K	200.00	Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[191.21; 440.70]	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			1.93430e+01
Coefficient B			7.14960e-01
Coefficient C			-3.20000e-04
Coefficient D			2.64000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.21	J/mol×K	273.00	Calculated Property
Cp,gas	233.40	J/mol×K	353.78	Calculated Property
Cp,gas	271.77	J/mol×K	434.56	Calculated Property
Cp,gas	306.42	J/mol×K	515.33	Calculated Property
Cp,gas	337.42	J/mol×K	596.11	Calculated Property
Cp,gas	364.86	J/mol×K	676.89	Calculated Property
Cp,gas	388.83	J/mol×K	757.67	Calculated Property
Cp,gas	409.40	J/mol×K	838.44	Calculated Property
Cp,gas	426.67	J/mol×K	919.22	Calculated Property
Cp,gas	440.70	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0103762; 0.0002540]	Pa×s	[207.25; 427.84]	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			-1.17637e+01
Coefficient B			1.49126e+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.			207.25
Temperature range, max.			427.84
η	0.0103762	Pa×s	207.25	Calculated Property
η	0.0048480	Pa×s	231.76	Calculated Property
η	0.0026200	Pa×s	256.27	Calculated Property
η	0.0015765	Pa×s	280.78	Calculated Property
η	0.0010292	Pa×s	305.29	Calculated Property
η	0.0007159	Pa×s	329.80	Calculated Property
η	0.0005236	Pa×s	354.31	Calculated Property
η	0.0003988	Pa×s	378.82	Calculated Property
η	0.0003139	Pa×s	403.33	Calculated Property
η	0.0002540	Pa×s	427.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[324.42; 460.49]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50161e+01
Coefficient B			-3.87146e+03
Coefficient C			-6.15660e+01
Temperature range, min.			324.42
Temperature range, max.			460.49
Pvap	1.33	kPa	324.42	Calculated Property
Pvap	2.97	kPa	339.54	Calculated Property
Pvap	6.09	kPa	354.66	Calculated Property
Pvap	11.65	kPa	369.78	Calculated Property
Pvap	20.96	kPa	384.90	Calculated Property
Pvap	35.78	kPa	400.01	Calculated Property
Pvap	58.35	kPa	415.13	Calculated Property
Pvap	91.42	kPa	430.25	Calculated Property
Pvap	138.25	kPa	445.37	Calculated Property
Pvap	202.63	kPa	460.49	Calculated Property
Pvap	[0.14; 103.44]	kPa	[281.15; 434.15]	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			2.55916e+01
Coefficient B			-5.65389e+03
Coefficient C			-1.33378e+00
Coefficient D			9.06163e-07
Coefficient E			0.00000e+00
Temperature range, min.			281.15
Temperature range, max.			434.15
Pvap	0.14	kPa	281.15	Calculated Property
Pvap	0.41	kPa	298.15	Calculated Property
Pvap	1.07	kPa	315.15	Calculated Property
Pvap	2.52	kPa	332.15	Calculated Property
Pvap	5.47	kPa	349.15	Calculated Property
Pvap	11.00	kPa	366.15	Calculated Property
Pvap	20.79	kPa	383.15	Calculated Property
Pvap	37.17	kPa	400.15	Calculated Property
Pvap	63.33	kPa	417.15	Calculated Property
Pvap	103.44	kPa	434.15	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanol, 3-methyl-, propanoate.

Mixtures

• 1-Butanol, 3-methyl-, propanoate + 1-Butanol, 3-methyl-
• 1-Butanol, 3-methyl-, propanoate + Propanoic acid
• 1-Butanol, 3-methyl-, propanoate + Acetic acid + Water
• 1-Butanol, 3-methyl-, propanoate + Water

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor-liquid equilibrium of isoamyl alcohol + isoamyl propionate andpropionic acid + isoamyl propionate systems at 50.00, 101.33 and 150.00 kPa
• Liquid-liquid equilibrium data and thermophysical properties for ternary systems composed of water, acetic acid and different solvents
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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