Chemical Properties of sec-Butyl acetate (CAS 105-46-4)

InChI

InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3

InChI Key

DCKVNWZUADLDEH-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CCC(C)OC(C)=O

Molecular Weight¹

116.16

CAS

105-46-4

Other Names

• 1-Methylpropyl acetate
• 1-Methylpropyl ethanoate
• 2-Butanol acetate
• 2-Butyl acetate
• Acetate de butyle secondaire
• Acetic acid, 1-methylpropyl ester
• Acetic acid, 2-butoxy ester
• Acetic acid, sec-butyl ester
• CH3COOCH(CH3)C2H5
• NSC 8034
• dl-sec-Butyl acetate
• sec-Butyl alcohol acetate
• sec-Butyl ethanoate

• 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).
• 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_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
ΔfG°	-236.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-417.25	kJ/mol	Joback Calculated Property
ΔfusH°	10.56	kJ/mol	Joback Calculated Property
ΔvapH°	37.72	kJ/mol	Joback Calculated Property
IE	[9.90; 9.97]	eV
IE	9.90	eV	NIST
IE	9.90	eV	NIST
IE	9.97 ± 0.05	eV	NIST
IE	9.91 ± 0.03	eV	NIST
log10WS	-1.31		Crippen Calculated Property
logPoct/wat	1.348		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3302.95	kPa	Joback Calculated Property
Inp	[737.00; 758.00]
Inp	746.00		NIST
Inp	740.00		NIST
Inp	738.10		NIST
Inp	746.00		NIST
Inp	737.00		NIST
Inp	749.00		NIST
Inp	745.00		NIST
Inp	Outlier 758.00		NIST
Inp	738.00		NIST
Inp	746.00		NIST
Inp	744.00		NIST
Inp	746.00		NIST
Inp	749.00		NIST
I	[974.00; 993.00]
I	985.00		NIST
I	990.00		NIST
I	988.00		NIST
I	974.00		NIST
I	974.00		NIST
I	993.00		NIST
I	982.00		NIST
I	985.00		NIST
I	974.00		NIST
Tboil	[383.20; 389.65]	K
Tboil	385.33	K	Experim...
Tboil	385.12	K	Isobari...
Tboil	385.15	K	Isobari...
Tboil	385.15	K	Isobari...
Tboil	385.25	K	Experim...
Tboil	385.20	K	Investi...
Tboil	385.40	K	NIST
Tboil	385.00	K	NIST
Tboil	384.00 ± 3.00	K	NIST
Tboil	383.20 ± 2.00	K	NIST
Tboil	385.00 ± 2.00	K	NIST
Tboil	Outlier 389.65 ± 1.00	K	NIST
Tboil	385.35 ± 1.00	K	NIST
Tc	594.22	K	Joback Calculated Property
Tfus	214.54	K	Joback Calculated Property
Vc	0.390	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[199.90; 255.87]	J/mol×K	[412.53; 594.22]
T(K) Ideal gas heat capacity (J/mol×K) 200 210 220 230 240 250 260 450 500 550
Cp,gas	199.90	J/mol×K	412.53	Joback Calculated Property
Cp,gas	210.06	J/mol×K	442.81	Joback Calculated Property
Cp,gas	219.89	J/mol×K	473.09	Joback Calculated Property
Cp,gas	229.39	J/mol×K	503.38	Joback Calculated Property
Cp,gas	238.55	J/mol×K	533.66	Joback Calculated Property
Cp,gas	247.38	J/mol×K	563.94	Joback Calculated Property
Cp,gas	255.87	J/mol×K	594.22	Joback Calculated Property
η	[0.0002624; 0.0046134]	Pa×s	[214.54; 412.53]
T(K) Dynamic viscosity (Pa×s) 0 1.00e-3 2.00e-3 3.00e-3 4.00e-3 5.00e-3 250 300 350 400
η	0.0046134	Pa×s	214.54	Joback Calculated Property
η	0.0020807	Pa×s	247.54	Joback Calculated Property
η	0.0011317	Pa×s	280.54	Joback Calculated Property
η	0.0006998	Pa×s	313.53	Joback Calculated Property
η	0.0004742	Pa×s	346.53	Joback Calculated Property
η	0.0003438	Pa×s	379.53	Joback Calculated Property
η	0.0002624	Pa×s	412.53	Joback Calculated Property
Pvap	[101.30; 101.33]	kPa	[385.15; 385.25]
Pvap	101.30	kPa	385.15	Isobari...
Pvap	101.30	kPa	385.15	Isobari...
Pvap	101.33	kPa	385.25	Experim...
n0	1.38700		298.15	Liquid-...
ρl	[863.80; 871.00]	kg/m3	[293.15; 298.15]
ρl	871.00	kg/m3	293.15	Liquid ...
ρl	866.40	kg/m3	298.15	Isobari...
ρl	863.80	kg/m3	298.15	Isobari...
ρl	867.00	kg/m3	298.15	Isobari...

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
298.15	100.00	865.5
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[6.56; 1893.93]	kPa	[313.15; 523.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.94870e+01
Coefficient B			-5.11855e+03
Coefficient C			-1.39214e-01
Coefficient D			-4.69511e-06
Temperature range, min.			313.15
Temperature range, max.			523.15
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 350 400 450 500
Pvap	6.56	kPa	313.15	Calculated Property
Pvap	18.79	kPa	336.48	Calculated Property
Pvap	46.26	kPa	359.82	Calculated Property
Pvap	100.53	kPa	383.15	Calculated Property
Pvap	196.88	kPa	406.48	Calculated Property
Pvap	353.11	kPa	429.82	Calculated Property
Pvap	587.51	kPa	453.15	Calculated Property
Pvap	916.16	kPa	476.48	Calculated Property
Pvap	1350.29	kPa	499.82	Calculated Property
Pvap	1893.93	kPa	523.15	Calculated Property

Similar Compounds

Find more compounds similar to sec-Butyl acetate.

Mixtures

• sec-Butyl acetate + Simvastatin
• sec-Butyl acetate + p-Xylene
• sec-Butyl acetate + 2-Butanone
• sec-Butyl acetate + Ethanol, 2-methoxy-
• sec-Butyl acetate + Ethane, 1,2-dimethoxy-
• sec-Butyl acetate + 1-Butanol
• sec-Butyl acetate + 1-Propanol, 2-methyl-
• 2-Propanol, 2-methyl- + sec-Butyl acetate
• sec-Butyl acetate + Ethanol
• 1-Propanol + sec-Butyl acetate
• sec-Butyl acetate + Isopropyl Alcohol
• sec-Butyl acetate + Heptane
• sec-Butyl acetate + Cyclohexane, methyl-
• sec-Butyl acetate + Ethane, 1,2-dichloro-
• Diethyl carbonate + sec-Butyl acetate
• sec-Butyl acetate + Methyl Alcohol
• sec-Butyl acetate + Acetic acid, methyl ester
• sec-Butyl acetate + Acetic acid
• sec-Butyl acetate + Acetic acid + Water
• sec-Butyl acetate + Lovastatin

Find more mixtures with sec-Butyl acetate.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Solubility and limiting activity coefficient of simvastatin in different organic solvents
• Liquid liquid equilibrium of the ternary system water + acetic acid + sec-butyl acetate
• Experimental isobaric vapor-liquid equilibrium for ternary system of sec-butyl alcohol + sec-butyl acetate + N,N-dimethyl formamide at 101.3 kPa
• Isobaric vapor-liquid equilibrium for ternary system of sec-butyl alcohol + sec-butyl acetate + N,N- dimethyl acetamide at 101.3 kPa
• Isobaric vapor-liquid equilibrium of the binary system sec-butyl acetate + para-xylene and the quaternary system methyl acetate + para-xylene + sec-butyl acetate + acetic acid at 101.3 kPa
• Experimental isobaric vapor-liquid equilibrium for the ternary system of sec-butyl alcohol + sec-butyl acetate + dimethyl sulfoxide at 101.3 kPa
• Liquid - liquid equilibrium for the quaternary reaction system water p sec-butyl alcohol p sec-butyl acetate p acetic acid
• Experimental isobaric vapour-liquid equilibrium data for the binary system (N, N-dimethyl acetamide + dimethyl sulfoxide) and the quaternary system (sec-butyl acetate + sec-butyl alcohol + N, N-dimethyl acetamide + dimethyl sulfoxide) at 101.3 kPa
• Isobaric Vapor Liquid Equilibrium for the Binary Systems of sec-Butyl Acetate + Methyl Ethyl Ketone, 2-Methoxyethanol, or 1,2-Dimethoxyethane at 101.3 kPa
• Isobaric Vapor Liquid Equilibrium for the Binary Systems of sec-Butyl Acetate + n-Butyl Alcohol, Isobutyl Alcohol, or tert-Butyl Alcohol at 101.3 kPa
• Isobaric Vapor-Liquid Equilibrium for the Binary Systems of Sec-butyl Acetate and Ethanol, 1-Propanol, or 2-Propanol at 101.3 kPa
• Isobaric Vapor-Liquid Equilibrium for Two Binary Systems of n-Heptane + sec-Butyl Acetate and Methylcyclohexane + sec-Butyl Acetate under Atmosphere
• Isobaric Vapor-Liquid Equilibrium for the Binary Systems of 1,2-Dichloroethane + sec-Butyl Acetate, n-Propyl Acetate, and tert-Butyl Acetate at 101.3 kPa
• Liquid-Liquid Equilibrium of the Ternary System sec-Butyl Acetate + sec-Butyl Alcohol + Ethylene Glycol at 298.2, 308.2, and 318.2 K
• Isobaric Vapor-Liquid Equilibria of Binary Mixtures of Diethyl Carbonate with Isopropyl Acetate, sec-Butyl Acetate, or Isoamyl Acetate at 101.3 kPa
• Experimental Measurements of Vapor Liquid Equilibrium Data for the Binary Systems of Methanol + 2-Butyl Acetate, 2-Butyl Alcohol + 2-Butyl Acetate, and Methyl Acetate + 2-Butyl Acetate at 101.33 kPa
• Investigation on Isobaric Vapor Liquid Equilibrium for Water + Acetic Acid + sec-Butyl Acetate
• Solubility of Lovastatin in Ethyl Acetate, Propyl Acetate, Isopropyl Acetate, Butyl Acetate, sec-Butyl Acetate, Isobutyl Acetate, tert-Butyl Acetate, and 2-Butanone, between (285 and 313) K
• Liquid-Liquid Equilibria for the System 1-Methyl Propyl Ethanoate (1) + Acetic Acid (2) + Water (3) at (283.15 and 323.15) K
• Joback Method
• McGowan Method
• NIST Webbook

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