Chemical Properties of 2-Butenal, 2-ethyl- (CAS 19780-25-7)

InChI

InChI=1S/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3

InChI Key

IQGZCSXWIRBTRW-UHFFFAOYSA-N

Formula

C6H10O

SMILES

CC=C(C=O)CC

Molecular Weight¹

98.14

CAS

19780-25-7

Other Names

• 2-Ethyl-2-butenal
• 2-Ethylcrotonaldehyde
• CH3CH=C(C2H5)CHO
• Crotonaldehyde, 2-ethyl-

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-159.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.48	kJ/mol	Joback Calculated Property
ΔvapH°	43.56	kJ/mol	Relay (1.0) Calculated Property
IE	9.53	eV	NIST
logPoct/wat	1.542		Crippen Calculated Property
McVol	92.670	ml/mol	McGowan Calculated Property
Inp	[793.00; 808.00]
Inp	793.00		NIST
Inp	808.00		NIST
I	[1145.00; 1145.00]
I	1145.00		NIST
I	1145.00		NIST
Tboil	404.86	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[164.75; 215.85]	J/mol×K	[389.58; 574.81]
Cp,gas	164.75	J/mol×K	389.58	Joback Calculated Property
Cp,gas	174.38	J/mol×K	420.45	Joback Calculated Property
Cp,gas	183.54	J/mol×K	451.32	Joback Calculated Property
Cp,gas	192.24	J/mol×K	482.20	Joback Calculated Property
Cp,gas	200.52	J/mol×K	513.07	Joback Calculated Property
Cp,gas	208.38	J/mol×K	543.94	Joback Calculated Property
Cp,gas	215.85	J/mol×K	574.81	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[313.00; 428.65]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.63924e+01
Coefficient B			-4.10817e+03
Coefficient C			-5.79100e+01
Temperature range, min.			313.00
Temperature range, max.			428.65
Pvap	1.33	kPa	313.00	Calculated Property
Pvap	2.89	kPa	325.85	Calculated Property
Pvap	5.82	kPa	338.70	Calculated Property
Pvap	11.04	kPa	351.55	Calculated Property
Pvap	19.86	kPa	364.40	Calculated Property
Pvap	34.05	kPa	377.25	Calculated Property
Pvap	56.01	kPa	390.10	Calculated Property
Pvap	88.77	kPa	402.95	Calculated Property
Pvap	136.12	kPa	415.80	Calculated Property
Pvap	202.63	kPa	428.65	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butenal, 2-ethyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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