Chemical Properties of Butanoic acid, 2-ethyl-, methyl ester (CAS 816-11-5)

InChI

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

InChI Key

UNEAEGWIVFZPFI-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCC(CC)C(=O)OC

Molecular Weight¹

130.18

CAS

816-11-5

Other Names

• 2-Ethylbutyric acid, methyl ester
• Butyric acid, 2-ethyl-, methyl ester
• Methyl 2-ethylbutanoate
• Methyl 2-ethylbutyrate

• ω : Acentric Factor.
• 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.
• 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	0.4198		Relay (1.0) Calculated Property
ΔfH°gas	-501.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.73	kJ/mol	Joback Calculated Property
ΔvapH°	49.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.68	eV	Relay (1.0) Calculated Property
log10WS	-1.68		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	[845.00; 845.00]
Inp	845.00		NIST
Inp	845.00		NIST
Inp	845.00		NIST
Inp	845.00		NIST
Inp	845.00		NIST
Tboil	395.60	K	Relay (1.0) Calculated Property
Tc	596.94	K	Relay (1.0) Calculated Property
Tfus	200.74	K	Relay (1.0) Calculated Property
Vc	0.418	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

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; 202.63]	kPa	[304.32; 441.24]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.44632e+01
Coefficient B			-3.53578e+03
Coefficient C			-5.48940e+01
Temperature range, min.			304.32
Temperature range, max.			441.24
Pvap	1.33	kPa	304.32	Calculated Property
Pvap	3.01	kPa	319.53	Calculated Property
Pvap	6.23	kPa	334.75	Calculated Property
Pvap	11.94	kPa	349.96	Calculated Property
Pvap	21.49	kPa	365.17	Calculated Property
Pvap	36.61	kPa	380.39	Calculated Property
Pvap	59.47	kPa	395.60	Calculated Property
Pvap	92.67	kPa	410.81	Calculated Property
Pvap	139.25	kPa	426.03	Calculated Property
Pvap	202.63	kPa	441.24	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-ethyl-, methyl ester.

Sources

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

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