Chemical Properties of 1-Butanol, 2-methyl-, acetate (CAS 624-41-9)

InChI

InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3

InChI Key

XHIUFYZDQBSEMF-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCC(C)COC(C)=O

Molecular Weight¹

130.18

CAS

624-41-9

Other Names

• 2-Methybutyl acetate
• 2-Methyl-1-butanol acetate
• 2-Methyl-1-butyl acetate
• 2-Methylbutanol acetate
• 2-methylbutyl acetate
• 2-methylbutyl ethanoate
• Acetic acid 2-methylbutyl ester
• Active amyl acetate
• acetic acid, 2-methylbutyl ester
• ethanoic acid, 2-methylbutyl ester

• ω : Acentric Factor.
• 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).
• I_np : Non-polar retention indices.
• I_p : 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	0.4379		Relay (1.0) Calculated Property
ΔfG°	-304.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-533.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.73	kJ/mol	Joback Calculated Property
ΔvapH°	46.06	kJ/mol	Relay (1.0) Calculated Property
IE	9.87	eV	Relay (1.0) Calculated Property
log10WS	-1.69		Relay (1.0) Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2838.39	kPa	Joback Calculated Property
Inp	[852.00; 901.00]
Inp	865.00		NIST
Inp	869.00		NIST
Inp	868.00		NIST
Inp	869.00		NIST
Inp	868.00		NIST
Inp	880.00		NIST
Inp	886.00		NIST
Inp	880.00		NIST
Inp	877.00		NIST
Inp	879.00		NIST
Inp	878.00		NIST
Inp	892.00		NIST
Inp	879.00		NIST
Inp	880.00		NIST
Inp	863.00		NIST
Inp	880.00		NIST
Inp	876.00		NIST
Inp	877.00		NIST
Inp	878.00		NIST
Inp	872.00		NIST
Inp	874.00		NIST
Inp	Outlier 852.00		NIST
Inp	879.00		NIST
Inp	883.00		NIST
Inp	882.00		NIST
Inp	882.00		NIST
Inp	884.50		NIST
Inp	880.00		NIST
Inp	879.00		NIST
Inp	875.00		NIST
Inp	861.00		NIST
Inp	868.00		NIST
Inp	869.00		NIST
Inp	866.00		NIST
Inp	863.00		NIST
Inp	884.00		NIST
Inp	882.00		NIST
Inp	876.00		NIST
Inp	878.00		NIST
Inp	879.00		NIST
Inp	877.00		NIST
Inp	880.00		NIST
Inp	874.00		NIST
Inp	877.00		NIST
Inp	Outlier 856.00		NIST
Inp	880.00		NIST
Inp	879.00		NIST
Inp	862.00		NIST
Inp	883.00		NIST
Inp	Outlier 901.00		NIST
Inp	858.00		NIST
Inp	861.00		NIST
Inp	880.00		NIST
Inp	869.00		NIST
Inp	886.00		NIST
Inp	892.00		NIST
Inp	874.00		NIST
Inp	882.00		NIST
Inp	861.00		NIST
Ip	[1081.00; 1165.00]
Ip	1119.00		NIST
Ip	1116.00		NIST
Ip	1132.00		NIST
Ip	1145.00		NIST
Ip	1134.00		NIST
Ip	1128.00		NIST
Ip	1125.00		NIST
Ip	1125.00		NIST
Ip	1116.00		NIST
Ip	1111.00		NIST
Ip	1115.00		NIST
Ip	1119.00		NIST
Ip	1127.00		NIST
Ip	1126.00		NIST
Ip	1112.00		NIST
Ip	1112.00		NIST
Ip	1116.00		NIST
Ip	1119.00		NIST
Ip	1128.00		NIST
Ip	Outlier 1081.00		NIST
Ip	1121.00		NIST
Ip	1119.00		NIST
Ip	1125.00		NIST
Ip	1126.00		NIST
Ip	Outlier 1165.00		NIST
Ip	1108.00		NIST
Ip	Outlier 1096.00		NIST
Ip	1109.00		NIST
Ip	1109.00		NIST
Ip	1135.00		NIST
Ip	1117.00		NIST
Ip	1131.00		NIST
Ip	1131.00		NIST
Ip	1114.00		NIST
Ip	1131.00		NIST
Ip	1123.00		NIST
Ip	1131.00		NIST
Ip	1114.00		NIST
Ip	1131.00		NIST
Ip	1134.00		NIST
Ip	1134.00		NIST
Ip	1134.00		NIST
Ip	1110.00		NIST
Ip	1128.00		NIST
Ip	1126.00		NIST
Tboil	[411.38; 414.00]	K
Tboil	411.38	K	Isobaric Vapor Liquid Equilibria for the Binary and Ternary Systems of 2-Methyl-1-butanol, 2-Methyl-butanol Acetate, and Dimethylformamide (DMF) at 101.3 kPa
Tboil	414.00	K	NIST
Tboil	412.00 ± 2.00	K	NIST
Tboil	413.15 ± 1.00	K	NIST
Tc	589.33	K	Relay (1.0) Calculated Property
Tfus	176.84	K	Relay (1.0) Calculated Property
Vc	0.433	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[170.00; 389.11]	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			2.02520e+01
Coefficient B			6.19960e-01
Coefficient C			-2.65600e-04
Coefficient D			1.45000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	170.00	J/mol×K	273.00	Calculated Property
Cp,gas	206.98	J/mol×K	353.78	Calculated Property
Cp,gas	240.69	J/mol×K	434.56	Calculated Property
Cp,gas	271.19	J/mol×K	515.33	Calculated Property
Cp,gas	298.51	J/mol×K	596.11	Calculated Property
Cp,gas	322.70	J/mol×K	676.89	Calculated Property
Cp,gas	343.81	J/mol×K	757.67	Calculated Property
Cp,gas	361.89	J/mol×K	838.44	Calculated Property
Cp,gas	376.97	J/mol×K	919.22	Calculated Property
Cp,gas	389.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0106922; 0.0002464]	Pa×s	[195.98; 415.98]	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			-1.16670e+01
Coefficient B			1.39710e+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.			195.98
Temperature range, max.			415.98
η	0.0106922	Pa×s	195.98	Calculated Property
η	0.0048499	Pa×s	220.42	Calculated Property
η	0.0025760	Pa×s	244.87	Calculated Property
η	0.0015348	Pa×s	269.31	Calculated Property
η	0.0009967	Pa×s	293.76	Calculated Property
η	0.0006917	Pa×s	318.20	Calculated Property
η	0.0005057	Pa×s	342.64	Calculated Property
η	0.0003854	Pa×s	367.09	Calculated Property
η	0.0003039	Pa×s	391.53	Calculated Property
η	0.0002464	Pa×s	415.98	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[309.62; 439.25]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51408e+01
Coefficient B			-3.76699e+03
Coefficient C			-5.60060e+01
Temperature range, min.			309.62
Temperature range, max.			439.25
Pvap	1.33	kPa	309.62	Calculated Property
Pvap	2.96	kPa	324.02	Calculated Property
Pvap	6.07	kPa	338.43	Calculated Property
Pvap	11.59	kPa	352.83	Calculated Property
Pvap	20.85	kPa	367.23	Calculated Property
Pvap	35.61	kPa	381.64	Calculated Property
Pvap	58.12	kPa	396.04	Calculated Property
Pvap	91.17	kPa	410.44	Calculated Property
Pvap	138.07	kPa	424.85	Calculated Property
Pvap	202.68	kPa	439.25	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.02]	N/m	[174.15; 390.15]	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			5.37645e-02
Coefficient B			-9.89000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			174.15
Temperature range, max.			390.15
γ	0.04	N/m	174.15	Calculated Property
γ	0.03	N/m	198.15	Calculated Property
γ	0.03	N/m	222.15	Calculated Property
γ	0.03	N/m	246.15	Calculated Property
γ	0.03	N/m	270.15	Calculated Property
γ	0.02	N/m	294.15	Calculated Property
γ	0.02	N/m	318.15	Calculated Property
γ	0.02	N/m	342.15	Calculated Property
γ	0.02	N/m	366.15	Calculated Property
γ	0.02	N/m	390.15	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanol, 2-methyl-, acetate.

Mixtures

• 1-Butanol, 2-methyl-, acetate + Formamide, N,N-dimethyl-
• 1-Butanol, 2-methyl-, acetate + Formamide, N,N-dimethyl- + 2-Methyl-1-butanol

Sources

• 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).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Isobaric Vapor Liquid Equilibria for the Binary and Ternary Systems of 2-Methyl-1-butanol, 2-Methyl-butanol Acetate, and Dimethylformamide (DMF) at 101.3 kPa
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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