Chemical Properties of methyl 3-methyl-3-pentenoate (CAS 2258-58-4)

InChI

InChI=1S/C7H12O2/c1-4-6(2)5-7(8)9-3/h4H,5H2,1-3H3/b6-4+

InChI Key

OUARJKDCCMXOEF-GQCTYLIASA-N

Formula

C7H12O2

SMILES

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

Molecular Weight¹

128.17

CAS

2258-58-4

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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 : 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	0.3831		Relay (1.0) Calculated Property
ΔfH°gas	-398.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.56	kJ/mol	Joback Calculated Property
ΔvapH°	47.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
log10WS	-1.59		Relay (1.0) Calculated Property
logPoct/wat	1.516		Crippen Calculated Property
McVol	112.630	ml/mol	McGowan Calculated Property
Pc	3131.49	kPa	Joback Calculated Property
I	[1211.00; 1246.00]
I	1211.00		NIST
I	1246.00		NIST
I	1211.00		NIST
Tboil	413.00	K	Relay (1.0) Calculated Property
Tc	601.63	K	Relay (1.0) Calculated Property
Tfus	192.85	K	Relay (1.0) Calculated Property
Vc	0.399	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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[222.62; 281.54]	J/mol×K	[439.89; 628.49]
Cp,gas	222.62	J/mol×K	439.89	Joback Calculated Property
Cp,gas	233.55	J/mol×K	471.32	Joback Calculated Property
Cp,gas	244.02	J/mol×K	502.76	Joback Calculated Property
Cp,gas	254.05	J/mol×K	534.19	Joback Calculated Property
Cp,gas	263.64	J/mol×K	565.63	Joback Calculated Property
Cp,gas	272.80	J/mol×K	597.06	Joback Calculated Property
Cp,gas	281.54	J/mol×K	628.49	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[338.15; 438.86]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.89075e+01
Coefficient B			-5.07474e+03
Coefficient C			-6.56080e+01
Temperature range, min.			338.15
Temperature range, max.			438.86
Pvap	1.33	kPa	338.15	Calculated Property
Pvap	2.78	kPa	349.34	Calculated Property
Pvap	5.48	kPa	360.53	Calculated Property
Pvap	10.27	kPa	371.72	Calculated Property
Pvap	18.43	kPa	382.91	Calculated Property
Pvap	31.78	kPa	394.10	Calculated Property
Pvap	52.87	kPa	405.29	Calculated Property
Pvap	85.14	kPa	416.48	Calculated Property
Pvap	133.13	kPa	427.67	Calculated Property
Pvap	202.65	kPa	438.86	Calculated Property

Similar Compounds

Find more compounds similar to methyl 3-methyl-3-pentenoate.

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.