Chemical Properties of Propanoic acid, 1,1-dimethylpropyl ester

InChI

InChI=1S/C8H16O2/c1-5-7(9)10-8(3,4)6-2/h5-6H2,1-4H3

InChI Key

RHSLWHLBYFOBAF-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

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

Molecular Weight¹

144.21

Other Names

• 1,1-dimethylpropyl propanoate
• 2-butanol, 2-methyl-, propanoate
• tert-amyl propionate

• 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 : 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
ω	0.4506		Relay (1.0) Calculated Property
ΔfG°	-291.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-562.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.43	kJ/mol	Joback Calculated Property
ΔvapH°	48.81	kJ/mol	Relay (1.0) Calculated Property
IE	9.72	eV	Relay (1.0) Calculated Property
log10WS	-1.49		Relay (1.0) Calculated Property
logPoct/wat	2.128		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2597.78	kPa	Joback Calculated Property
Inp	[847.00; 893.00]
Inp	847.00		NIST
Inp	873.00		NIST
Inp	888.00		NIST
Inp	893.00		NIST
Inp	887.00		NIST
Inp	847.00		NIST
I	[1087.00; 1108.00]
I	1108.00		NIST
I	1087.00		NIST
I	1089.00		NIST
I	1108.00		NIST
Tboil	413.57	K	Relay (1.0) Calculated Property
Tc	604.81	K	Relay (1.0) Calculated Property
Tfus	202.62	K	Relay (1.0) Calculated Property
Vc	0.495	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.11; 1.24]	kPa	[273.90; 310.40]
Pvap	0.11	kPa	273.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.12	kPa	274.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.14	kPa	276.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.17	kPa	278.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.19	kPa	281.00	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.22	kPa	283.00	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.27	kPa	286.00	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.33	kPa	289.10	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.41	kPa	292.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.50	kPa	295.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.60	kPa	298.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.72	kPa	301.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.85	kPa	304.30	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.02	kPa	307.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.24	kPa	310.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[190.07; 441.63]	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			-3.44800e+00
Coefficient B			8.34880e-01
Coefficient C			-4.88600e-04
Coefficient D			9.88000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	190.07	J/mol×K	273.00	Calculated Property
Cp,gas	235.14	J/mol×K	353.78	Calculated Property
Cp,gas	275.19	J/mol×K	434.56	Calculated Property
Cp,gas	310.56	J/mol×K	515.33	Calculated Property
Cp,gas	341.54	J/mol×K	596.11	Calculated Property
Cp,gas	368.45	J/mol×K	676.89	Calculated Property
Cp,gas	391.60	J/mol×K	757.67	Calculated Property
Cp,gas	411.31	J/mol×K	838.44	Calculated Property
Cp,gas	427.88	J/mol×K	919.22	Calculated Property
Cp,gas	441.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0098150; 0.0002581]	Pa×s	[224.67; 434.17]	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			-1.21637e+01
Coefficient B			1.69398e+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.			224.67
Temperature range, max.			434.17
η	0.0098150	Pa×s	224.67	Calculated Property
η	0.0048359	Pa×s	247.95	Calculated Property
η	0.0026905	Pa×s	271.22	Calculated Property
η	0.0016422	Pa×s	294.50	Calculated Property
η	0.0010776	Pa×s	317.78	Calculated Property
η	0.0007489	Pa×s	341.06	Calculated Property
η	0.0005453	Pa×s	364.33	Calculated Property
η	0.0004124	Pa×s	387.61	Calculated Property
η	0.0003220	Pa×s	410.89	Calculated Property
η	0.0002581	Pa×s	434.17	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 1,1-dimethylpropyl ester.

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

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