Chemical Properties of 2-Hexenoic acid, butyl ester, (E)- (CAS 54411-16-4)

InChI

InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+

InChI Key

OPVSKLFHWQRZKR-BQYQJAHWSA-N

Formula

C10H18O2

SMILES

CCCC=CC(=O)OCCCC

Molecular Weight¹

170.25

CAS

54411-16-4

Other Names

• Butyl (2E)-2-hexenoate
• Butyl (E)-2-hexenoate
• Butyl trans-hex-2-enoate

• 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).
• 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	0.5631		Relay (1.0) Calculated Property
ΔfH°gas	-468.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.23	kJ/mol	Joback Calculated Property
ΔvapH°	58.51	kJ/mol	Relay (1.0) Calculated Property
IE	9.65	eV	Relay (1.0) Calculated Property
log10WS	-3.46		Relay (1.0) Calculated Property
logPoct/wat	2.686		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Pc	2222.89	kPa	Joback Calculated Property
Inp	[1243.00; 1243.00]
Inp	1243.00		NIST
Inp	1243.00		NIST
Tboil	465.39	K	Relay (1.0) Calculated Property
Tc	660.66	K	Relay (1.0) Calculated Property
Tfus	198.12	K	Relay (1.0) Calculated Property
Vc	0.581	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	[344.97; 420.76]	J/mol×K	[490.78; 667.67]
Cp,gas	344.97	J/mol×K	490.78	Joback Calculated Property
Cp,gas	359.10	J/mol×K	520.26	Joback Calculated Property
Cp,gas	372.61	J/mol×K	549.74	Joback Calculated Property
Cp,gas	385.51	J/mol×K	579.22	Joback Calculated Property
Cp,gas	397.83	J/mol×K	608.70	Joback Calculated Property
Cp,gas	409.57	J/mol×K	638.19	Joback Calculated Property
Cp,gas	420.76	J/mol×K	667.67	Joback Calculated Property
η	[0.0001750; 0.0055282]	Pa×s	[239.71; 490.78]
η	0.0055282	Pa×s	239.71	Joback Calculated Property
η	0.0020273	Pa×s	281.56	Joback Calculated Property
η	0.0009638	Pa×s	323.40	Joback Calculated Property
η	0.0005433	Pa×s	365.25	Joback Calculated Property
η	0.0003446	Pa×s	407.09	Joback Calculated Property
η	0.0002379	Pa×s	448.93	Joback Calculated Property
η	0.0001750	Pa×s	490.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexenoic acid, butyl ester, (E)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
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