Chemical Properties of 1-Butanol, 2-methyl-, propanoate (CAS 2438-20-2)

InChI

InChI=1S/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3

InChI Key

MVJLYXCJBPXRCY-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCC(=O)OCC(C)CC

Molecular Weight¹

144.21

CAS

2438-20-2

Other Names

• 1-Butanol, 2-methyl-, propionate
• 2-Methylbutyl propanoate
• 2-Methylbutyl 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	0.4888		Relay (1.0) Calculated Property
ΔfG°	-296.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-540.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.32	kJ/mol	Joback Calculated Property
ΔvapH°	47.13	kJ/mol	Relay (1.0) Calculated Property
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	-1.88		Relay (1.0) Calculated Property
logPoct/wat	1.986		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2568.89	kPa	Joback Calculated Property
Inp	[950.00; 975.60]
Inp	961.00		NIST
Inp	961.00		NIST
Inp	968.40		NIST
Inp	962.00		NIST
Inp	955.00		NIST
Inp	954.00		NIST
Inp	Outlier 975.60		NIST
Inp	955.00		NIST
Inp	950.00		NIST
Inp	961.00		NIST
Inp	968.40		NIST
I	[1173.00; 1199.00]
I	1194.00		NIST
I	1192.00		NIST
I	1189.00		NIST
I	Outlier 1173.00		NIST
I	1197.00		NIST
I	1197.00		NIST
I	1180.00		NIST
I	1199.00		NIST
I	1199.00		NIST
I	1199.00		NIST
I	1199.00		NIST
I	1192.00		NIST
Tboil	431.93	K	Relay (1.0) Calculated Property
Tc	610.81	K	Relay (1.0) Calculated Property
Tfus	177.37	K	Relay (1.0) Calculated Property
Vc	0.489	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[191.21; 440.70]	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			1.93430e+01
Coefficient B			7.14960e-01
Coefficient C			-3.20000e-04
Coefficient D			2.64000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.21	J/mol×K	273.00	Calculated Property
Cp,gas	233.40	J/mol×K	353.78	Calculated Property
Cp,gas	271.77	J/mol×K	434.56	Calculated Property
Cp,gas	306.42	J/mol×K	515.33	Calculated Property
Cp,gas	337.42	J/mol×K	596.11	Calculated Property
Cp,gas	364.86	J/mol×K	676.89	Calculated Property
Cp,gas	388.83	J/mol×K	757.67	Calculated Property
Cp,gas	409.40	J/mol×K	838.44	Calculated Property
Cp,gas	426.67	J/mol×K	919.22	Calculated Property
Cp,gas	440.70	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0103762; 0.0002473]	Pa×s	[207.25; 431.15]	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			-1.17637e+01
Coefficient B			1.49126e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			207.25
Temperature range, max.			431.15
η	0.0103762	Pa×s	207.25	Calculated Property
η	0.0047987	Pa×s	232.13	Calculated Property
η	0.0025766	Pa×s	257.01	Calculated Property
η	0.0015440	Pa×s	281.88	Calculated Property
η	0.0010054	Pa×s	306.76	Calculated Property
η	0.0006981	Pa×s	331.64	Calculated Property
η	0.0005101	Pa×s	356.52	Calculated Property
η	0.0003883	Pa×s	381.40	Calculated Property
η	0.0003056	Pa×s	406.28	Calculated Property
η	0.0002473	Pa×s	431.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[315.52; 466.60]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38601e+01
Coefficient B			-3.48925e+03
Coefficient C			-5.84380e+01
Temperature range, min.			315.52
Temperature range, max.			466.60
Pvap	1.33	kPa	315.52	Calculated Property
Pvap	3.06	kPa	332.31	Calculated Property
Pvap	6.39	kPa	349.09	Calculated Property
Pvap	12.32	kPa	365.88	Calculated Property
Pvap	22.16	kPa	382.67	Calculated Property
Pvap	37.64	kPa	399.45	Calculated Property
Pvap	60.84	kPa	416.24	Calculated Property
Pvap	94.18	kPa	433.03	Calculated Property
Pvap	140.44	kPa	449.81	Calculated Property
Pvap	202.64	kPa	466.60	Calculated Property

Similar Compounds

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

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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