Chemical Properties of 3-Penten-2-one (CAS 625-33-2)

InChI

InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3

InChI Key

LABTWGUMFABVFG-UHFFFAOYSA-N

Formula

C5H8O

SMILES

CC=CC(C)=O

Molecular Weight¹

84.12

CAS

625-33-2

Other Names

• (E)-CH3CH=CHC(=O)CH3
• 2-Oxo-3-pentene
• 3-Pentene-2-one
• Ethylidene acetone
• Methyl 1-propenyl ketone
• Methyl propenyl ketone
• Pent-3-en-2-one

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	864.30	kJ/mol	NIST
BasG	832.50	kJ/mol	NIST
ΔcH°liquid	-3041.00	kJ/mol	NIST
ΔfH°gas	-136.00	kJ/mol	NIST
ΔfusH°	10.51	kJ/mol	Joback Calculated Property
ΔvapH°	40.89	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	NIST
log10WS	-0.37		Relay (1.0) Calculated Property
logPoct/wat	1.151		Crippen Calculated Property
McVol	78.580	ml/mol	McGowan Calculated Property
Pc	3990.60	kPa	Joback Calculated Property
Inp	[697.00; 755.00]
Inp	711.00		NIST
Inp	715.00		NIST
Inp	739.00		NIST
Inp	729.00		NIST
Inp	697.00		NIST
Inp	698.00		NIST
Inp	711.00		NIST
Inp	716.00		NIST
Inp	Outlier 755.00		NIST
Inp	728.00		NIST
Inp	719.00		NIST
Inp	731.00		NIST
Inp	721.00		NIST
Inp	711.00		NIST
Inp	735.00		NIST
Inp	707.00		NIST
Inp	710.00		NIST
Inp	711.00		NIST
Inp	711.00		NIST
Inp	713.00		NIST
Inp	717.00		NIST
Inp	733.00		NIST
Inp	739.00		NIST
Inp	714.00		NIST
Inp	744.00		NIST
Inp	709.00		NIST
Inp	731.00		NIST
Inp	710.00		NIST
Inp	711.00		NIST
Inp	733.00		NIST
Inp	739.00		NIST
Inp	716.00		NIST
I	[1110.00; 1148.00]
I	1140.00		NIST
I	1126.00		NIST
I	1127.00		NIST
I	1119.00		NIST
I	1131.00		NIST
I	1114.00		NIST
I	1111.00		NIST
I	1128.00		NIST
I	1128.00		NIST
I	1122.00		NIST
I	1128.00		NIST
I	1148.00		NIST
I	1121.00		NIST
I	1110.00		NIST
I	1112.00		NIST
I	1140.00		NIST
I	1137.00		NIST
I	1143.00		NIST
I	1133.00		NIST
I	1141.00		NIST
I	1142.00		NIST
I	1138.00		NIST
I	1138.00		NIST
I	1138.00		NIST
I	1139.00		NIST
I	1120.00		NIST
I	1120.00		NIST
I	1120.00		NIST
I	1132.00		NIST
I	1139.00		NIST
I	1147.00		NIST
I	1125.00		NIST
I	1121.00		NIST
I	1113.00		NIST
I	1137.00		NIST
I	1138.00		NIST
I	1120.00		NIST
I	1126.00		NIST
I	1119.00		NIST
I	1128.00		NIST
I	1110.00		NIST
I	1132.00		NIST
I	1113.00		NIST
Tboil	395.70	K	NIST
Tc	592.02	K	Relay (1.0) Calculated Property
Tfus	228.18	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[98.47; 235.72]	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			-8.48000e+00
Coefficient B			4.70840e-01
Coefficient C			-3.13300e-04
Coefficient D			8.66600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	98.47	J/mol×K	273.00	Calculated Property
Cp,gas	122.72	J/mol×K	353.78	Calculated Property
Cp,gas	144.07	J/mol×K	434.56	Calculated Property
Cp,gas	162.82	J/mol×K	515.33	Calculated Property
Cp,gas	179.22	J/mol×K	596.11	Calculated Property
Cp,gas	193.56	J/mol×K	676.89	Calculated Property
Cp,gas	206.10	J/mol×K	757.67	Calculated Property
Cp,gas	217.13	J/mol×K	838.44	Calculated Property
Cp,gas	226.91	J/mol×K	919.22	Calculated Property
Cp,gas	235.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030707; 0.0002073]	Pa×s	[190.96; 392.01]	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			-1.10418e+01
Coefficient B			1.00367e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			190.96
Temperature range, max.			392.01
η	0.0030707	Pa×s	190.96	Calculated Property
η	0.0017708	Pa×s	213.30	Calculated Property
η	0.0011335	Pa×s	235.64	Calculated Property
η	0.0007839	Pa×s	257.98	Calculated Property
η	0.0005749	Pa×s	280.32	Calculated Property
η	0.0004414	Pa×s	302.66	Calculated Property
η	0.0003514	Pa×s	325.00	Calculated Property
η	0.0002881	Pa×s	347.34	Calculated Property
η	0.0002420	Pa×s	369.67	Calculated Property
η	0.0002073	Pa×s	392.01	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[291.52; 421.38]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.46108e+01
Coefficient B			-3.44301e+03
Coefficient C			-5.11410e+01
Temperature range, min.			291.52
Temperature range, max.			421.38
Pvap	1.33	kPa	291.52	Calculated Property
Pvap	3.00	kPa	305.95	Calculated Property
Pvap	6.19	kPa	320.38	Calculated Property
Pvap	11.86	kPa	334.81	Calculated Property
Pvap	21.34	kPa	349.24	Calculated Property
Pvap	36.38	kPa	363.66	Calculated Property
Pvap	59.16	kPa	378.09	Calculated Property
Pvap	92.32	kPa	392.52	Calculated Property
Pvap	138.98	kPa	406.95	Calculated Property
Pvap	202.64	kPa	421.38	Calculated Property

Similar Compounds

Find more compounds similar to 3-Penten-2-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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