Chemical Properties of 2-Butanol, 2-methyl-, acetate (CAS 625-16-1)

InChI

InChI=1S/C7H14O2/c1-5-7(3,4)9-6(2)8/h5H2,1-4H3

InChI Key

JCCIFDCPHCKATH-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCC(C)(C)OC(C)=O

Molecular Weight¹

130.18

CAS

625-16-1

Other Names

• 1,1-dimethylpropyl acetate
• 1,1-dimethylpropyl ethanoate
• 2-methyl-2-butyl acetate
• CH3C(O)OC(CH3)2CH2CH3
• acetic acid, 1,1-dimethylpropyl ester
• ethanoic acid, 1,1-dimethylpropyl ester
• tert-Amyl ethanoate
• tert-Pentyl Alcohol, acetate
• tert-amyl acetate
• tert-pentyl acetate

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4173.60 ± 1.50	kJ/mol	NIST
ΔfH°gas	-539.00 ± 1.50	kJ/mol	NIST
ΔfH°liquid	-581.80 ± 1.50	kJ/mol	NIST
ΔfusH°	10.84	kJ/mol	Joback Calculated Property
ΔvapH°	[40.30; 42.80]	kJ/mol
ΔvapH°	40.30	kJ/mol	NIST
ΔvapH°	42.80 ± 0.34	kJ/mol	NIST
ΔvapH°	42.80	kJ/mol	NIST
ΔvapH°	42.80 ± 0.30	kJ/mol	NIST
IE	9.76	eV	Relay (1.0) Calculated Property
log10WS	-1.26		Relay (1.0) Calculated Property
logPoct/wat	1.738		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2871.95	kPa	Joback Calculated Property
Inp	[753.00; 793.00]
Inp	753.00		NIST
Inp	764.00		NIST
Inp	793.00		NIST
Inp	793.00		NIST
I	[917.00; 1003.00]
I	917.00		NIST
I	1003.00		NIST
I	1003.00		NIST
Tboil	[393.15; 397.65]	K
Tboil	396.65 ± 0.60	K	NIST
Tboil	393.15 ± 1.00	K	NIST
Tboil	397.65 ± 1.00	K	NIST
Tfus	200.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	42.80	kJ/mol	209.00	NIST
Pvap	[0.39; 2.99]	kPa	[273.70; 308.40]
Pvap	0.39	kPa	273.70	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.40	kPa	274.00	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.44	kPa	275.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.51	kPa	277.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.52	kPa	278.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.57	kPa	279.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.64	kPa	281.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.72	kPa	283.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.74	kPa	283.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.88	kPa	286.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.95	kPa	288.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.05	kPa	289.70	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.22	kPa	292.70	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.34	kPa	293.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.49	kPa	295.80	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.70	kPa	298.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.79	kPa	298.80	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.08	kPa	301.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.33	kPa	303.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.42	kPa	304.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.83	kPa	307.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.99	kPa	308.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.86; 390.04]	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			-2.53900e+00
Coefficient B			7.39880e-01
Coefficient C			-4.34200e-04
Coefficient D			8.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.86	J/mol×K	273.00	Calculated Property
Cp,gas	208.72	J/mol×K	353.78	Calculated Property
Cp,gas	244.12	J/mol×K	434.56	Calculated Property
Cp,gas	275.33	J/mol×K	515.33	Calculated Property
Cp,gas	302.63	J/mol×K	596.11	Calculated Property
Cp,gas	326.29	J/mol×K	676.89	Calculated Property
Cp,gas	346.58	J/mol×K	757.67	Calculated Property
Cp,gas	363.79	J/mol×K	838.44	Calculated Property
Cp,gas	378.19	J/mol×K	919.22	Calculated Property
Cp,gas	390.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0103557; 0.0002612]	Pa×s	[213.40; 419.17]	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			-1.20670e+01
Coefficient B			1.59982e+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.			213.40
Temperature range, max.			419.17
η	0.0103557	Pa×s	213.40	Calculated Property
η	0.0050132	Pa×s	236.26	Calculated Property
η	0.0027583	Pa×s	259.13	Calculated Property
η	0.0016721	Pa×s	281.99	Calculated Property
η	0.0010926	Pa×s	304.85	Calculated Property
η	0.0007576	Pa×s	327.72	Calculated Property
η	0.0005511	Pa×s	350.58	Calculated Property
η	0.0004167	Pa×s	373.44	Calculated Property
η	0.0003255	Pa×s	396.31	Calculated Property
η	0.0002612	Pa×s	419.17	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[296.82; 420.70]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52581e+01
Coefficient B			-3.67169e+03
Coefficient C			-5.15580e+01
Temperature range, min.			296.82
Temperature range, max.			420.70
Pvap	1.33	kPa	296.82	Calculated Property
Pvap	2.95	kPa	310.58	Calculated Property
Pvap	6.04	kPa	324.35	Calculated Property
Pvap	11.53	kPa	338.11	Calculated Property
Pvap	20.74	kPa	351.88	Calculated Property
Pvap	35.44	kPa	365.64	Calculated Property
Pvap	57.90	kPa	379.41	Calculated Property
Pvap	90.92	kPa	393.17	Calculated Property
Pvap	137.87	kPa	406.94	Calculated Property
Pvap	202.66	kPa	420.70	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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