Chemical Properties of 2-Butanol, 3-methyl-, acetate (CAS 5343-96-4)

InChI

InChI=1S/C7H14O2/c1-5(2)6(3)9-7(4)8/h5-6H,1-4H3

InChI Key

ZLSXRPTWWRGMTJ-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CC(=O)OC(C)C(C)C

Molecular Weight¹

130.18

CAS

5343-96-4

Other Names

• 1,2-Dimethylpropyl acetate
• 1,2-Dimethylpropyl ethanoate
• 3-Methyl-2-butyl acetate
• Acetic acid, 1,2-dimethylpropyl ester
• Acetic acid, 3-methylbut-2-yl ester
• CH3C(O)OCH(CH3)CH(CH3)2
• DL-3-Methyl-2-butanol, acetate

• 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_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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-539.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.21	kJ/mol	Joback Calculated Property
ΔvapH°	46.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.97	eV	Relay (1.0) Calculated Property
log10WS	-1.45		Relay (1.0) Calculated Property
logPoct/wat	1.594		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2862.74	kPa	Joback Calculated Property
Inp	[811.00; 850.00]
Inp	812.00		NIST
Inp	832.00		NIST
Inp	811.00		NIST
Inp	827.10		NIST
Inp	850.00		NIST
Inp	850.00		NIST
Inp	811.00		NIST
Inp	811.00		NIST
I	[1036.00; 1067.00]
I	1067.00		NIST
I	1036.00		NIST
I	1064.00		NIST
Tboil	396.14	K	Relay (1.0) Calculated Property
Tc	575.09	K	Relay (1.0) Calculated Property
Tfus	210.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[169.69; 389.65]	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			1.85700e+01
Coefficient B			6.25880e-01
Coefficient C			-2.68800e-04
Coefficient D			1.40000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	169.69	J/mol×K	273.00	Calculated Property
Cp,gas	206.97	J/mol×K	353.78	Calculated Property
Cp,gas	240.94	J/mol×K	434.56	Calculated Property
Cp,gas	271.64	J/mol×K	515.33	Calculated Property
Cp,gas	299.11	J/mol×K	596.11	Calculated Property
Cp,gas	323.40	J/mol×K	676.89	Calculated Property
Cp,gas	344.56	J/mol×K	757.67	Calculated Property
Cp,gas	362.62	J/mol×K	838.44	Calculated Property
Cp,gas	377.64	J/mol×K	919.22	Calculated Property
Cp,gas	389.65	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0208080; 0.0002312]	Pa×s	[180.98; 418.51]	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			-1.18010e+01
Coefficient B			1.43492e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			180.98
Temperature range, max.			418.51
η	0.0208080	Pa×s	180.98	Calculated Property
η	0.0075857	Pa×s	207.37	Calculated Property
η	0.0034731	Pa×s	233.76	Calculated Property
η	0.0018633	Pa×s	260.16	Calculated Property
η	0.0011211	Pa×s	286.55	Calculated Property
η	0.0007349	Pa×s	312.94	Calculated Property
η	0.0005145	Pa×s	339.33	Calculated Property
η	0.0003792	Pa×s	365.72	Calculated Property
η	0.0002912	Pa×s	392.12	Calculated Property
η	0.0002312	Pa×s	418.51	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[300.42; 442.67]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40561e+01
Coefficient B			-3.40924e+03
Coefficient C			-5.28090e+01
Temperature range, min.			300.42
Temperature range, max.			442.67
Pvap	1.33	kPa	300.42	Calculated Property
Pvap	3.05	kPa	316.23	Calculated Property
Pvap	6.34	kPa	332.03	Calculated Property
Pvap	12.19	kPa	347.84	Calculated Property
Pvap	21.93	kPa	363.64	Calculated Property
Pvap	37.29	kPa	379.45	Calculated Property
Pvap	60.37	kPa	395.25	Calculated Property
Pvap	93.67	kPa	411.06	Calculated Property
Pvap	140.03	kPa	426.86	Calculated Property
Pvap	202.63	kPa	442.67	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanol, 3-methyl-, acetate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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