Chemical Properties of Formic acid, 1-methylpropyl ester (CAS 589-40-2)

InChI

InChI=1S/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3

InChI Key

OAEQYDZVVPONKW-UHFFFAOYSA-N

Formula

C5H10O2

SMILES

CCC(C)OC=O

Molecular Weight¹

102.13

CAS

589-40-2

Other Names

• Formic acid, sec-butyl ester
• butan-2-yl formate
• s-Butyl formate
• sec-Butyl Formate
• sec-Butyl methanoate

• 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).
• 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.
• 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	0.3882		Relay (1.0) Calculated Property
ΔfH°gas	-441.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.23	kJ/mol	Joback Calculated Property
ΔvapH°	36.64	kJ/mol	Relay (1.0) Calculated Property
IE	10.47	eV	Relay (1.0) Calculated Property
log10WS	-1.08		Relay (1.0) Calculated Property
logPoct/wat	0.958		Crippen Calculated Property
McVol	88.750	ml/mol	McGowan Calculated Property
Pc	3572.80	kPa	Joback Calculated Property
Inp	[631.00; 640.00]
Inp	633.00		NIST
Inp	640.00		NIST
Inp	631.00		NIST
Inp	632.00		NIST
Inp	633.00		NIST
Tboil	358.97	K	Relay (1.0) Calculated Property
Tc	531.41	K	Relay (1.0) Calculated Property
Tfus	190.38	K	Relay (1.0) Calculated Property
Vc	0.332	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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[122.06; 269.80]	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			1.66100e+00
Coefficient B			5.33040e-01
Coefficient C			-3.64200e-04
Coefficient D			9.93000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	122.06	J/mol×K	273.00	Calculated Property
Cp,gas	149.05	J/mol×K	353.78	Calculated Property
Cp,gas	172.67	J/mol×K	434.56	Calculated Property
Cp,gas	193.22	J/mol×K	515.33	Calculated Property
Cp,gas	211.03	J/mol×K	596.11	Calculated Property
Cp,gas	226.40	J/mol×K	676.89	Calculated Property
Cp,gas	239.65	J/mol×K	757.67	Calculated Property
Cp,gas	251.09	J/mol×K	838.44	Calculated Property
Cp,gas	261.03	J/mol×K	919.22	Calculated Property
Cp,gas	269.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024396; 0.0003294]	Pa×s	[189.81; 382.42]	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			-9.99172e+00
Coefficient B			7.54650e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			189.81
Temperature range, max.			382.42
η	0.0024396	Pa×s	189.81	Calculated Property
η	0.0016307	Pa×s	211.21	Calculated Property
η	0.0011738	Pa×s	232.61	Calculated Property
η	0.0008931	Pa×s	254.01	Calculated Property
η	0.0007090	Pa×s	275.42	Calculated Property
η	0.0005819	Pa×s	296.82	Calculated Property
η	0.0004904	Pa×s	318.22	Calculated Property
η	0.0004223	Pa×s	339.62	Calculated Property
η	0.0003702	Pa×s	361.02	Calculated Property
η	0.0003294	Pa×s	382.42	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[272.52; 399.59]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.29998e+01
Coefficient B			-2.47209e+03
Coefficient C			-7.80530e+01
Temperature range, min.			272.52
Temperature range, max.			399.59
Pvap	1.33	kPa	272.52	Calculated Property
Pvap	3.15	kPa	286.64	Calculated Property
Pvap	6.68	kPa	300.76	Calculated Property
Pvap	12.95	kPa	314.88	Calculated Property
Pvap	23.30	kPa	329.00	Calculated Property
Pvap	39.38	kPa	343.11	Calculated Property
Pvap	63.12	kPa	357.23	Calculated Property
Pvap	96.67	kPa	371.35	Calculated Property
Pvap	142.36	kPa	385.47	Calculated Property
Pvap	202.65	kPa	399.59	Calculated Property
Pvap	[7.86; 122.34]	kPa	[302.90; 373.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.28854e+01
Coefficient B			-2.23257e+03
Coefficient C			-9.66420e+01
Reference			Nelson, 1928
Temperature range, min.			302.90
Temperature range, max.			373.00
Pvap	7.86	kPa	302.90	Calculated Property
Pvap	11.65	kPa	310.69	Calculated Property
Pvap	16.80	kPa	318.48	Calculated Property
Pvap	23.63	kPa	326.27	Calculated Property
Pvap	32.51	kPa	334.06	Calculated Property
Pvap	43.83	kPa	341.84	Calculated Property
Pvap	58.01	kPa	349.63	Calculated Property
Pvap	75.51	kPa	357.42	Calculated Property
Pvap	96.79	kPa	365.21	Calculated Property
Pvap	122.34	kPa	373.00	Calculated Property

Similar Compounds

Find more compounds similar to Formic acid, 1-methylpropyl ester.

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.
These property values are available through the Cheméo API. A free account gives you an access key.