Chemical Properties of 3-Penten-2-one, 4-methyl- (CAS 141-79-7)

InChI

InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

InChI Key

SHOJXDKTYKFBRD-UHFFFAOYSA-N

Formula

C6H10O

SMILES

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

Molecular Weight¹

98.14

CAS

141-79-7

Other Names

• (CH3)2C=CHC(=O)CH3
• 2,2-Dimethylvinyl methyl ketone
• 2-Methyl-2-penten-4-one
• 2-Methyl-2-pentenone-4
• 2-Methyl-4-oxo-2-pentene
• 2-Methylpent-2-en-4-one
• 3-Isohexen-2-one
• 4-Methyl-3-penten-2-on
• 4-Methyl-3-pentene-2-one
• 4-Methylpent-3-en-2-one
• 4-Metil-3-penten-2-one
• 4-methyl-3-penten-2-one
• 4-methyl-3-penten-2-one (mesityl oxide)
• Acetone, isopropylidene-
• Isobutenyl methyl ketone
• Isopropylideneacetone
• MIBK
• Mesityloxid
• Mesityloxyde
• Methyl 2,2-dimethylvinyl ketone
• Methyl 2-methyl-1-propenyl ketone
• Methyl isobutenyl ketone
• NSC 38717
• Ossido di mesitile
• Oxyde de mesityle
• UN 1229
• mesityl oxide

• 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).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• 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	878.70	kJ/mol	NIST
BasG	846.90	kJ/mol	NIST
ΔcH°liquid	[-3571.00; -3540.00]	kJ/mol
ΔcH°liquid	-3569.23 ± 0.48	kJ/mol	NIST
ΔcH°liquid	-3571.00 ± 0.80	kJ/mol	NIST
ΔcH°liquid	-3540.00	kJ/mol	NIST
ΔcH°liquid	-3549.00	kJ/mol	NIST
ΔfH°gas	[-184.50; -178.28]	kJ/mol
ΔfH°gas	-178.28 ± 0.64	kJ/mol	NIST
ΔfH°gas	-184.50 ± 2.50	kJ/mol	NIST
ΔfH°liquid	[-220.98; -219.00]	kJ/mol
ΔfH°liquid	-220.98 ± 0.58	kJ/mol	NIST
ΔfH°liquid	-219.00 ± 0.80	kJ/mol	NIST
ΔfusH°	11.79	kJ/mol	Joback Calculated Property
ΔvapH°	[42.70; 44.80]	kJ/mol
ΔvapH°	42.70 ± 0.28	kJ/mol	NIST
ΔvapH°	42.70 ± 0.30	kJ/mol	NIST
ΔvapH°	44.80	kJ/mol	NIST
ΔvapH°	43.30	kJ/mol	NIST
ΔvapH°	42.70 ± 0.28	kJ/mol	NIST
IE	[8.89; 9.11]	eV
IE	9.10 ± 0.02	eV	NIST
IE	9.11	eV	NIST
IE	9.08 ± 0.03	eV	NIST
IE	8.89 ± 0.05	eV	NIST
logPoct/wat	1.542		Crippen Calculated Property
McVol	92.670	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	3		KDB
Pc	[4000.00; 4000.00]	kPa
Pc	4000.00 ± 150.00	kPa	NIST
Pc	4000.00 ± 150.00	kPa	NIST
ρc	[277.74; 277.74]	kg/m3
ρc	277.74 ± 9.81	kg/m3	NIST
ρc	277.74 ± 9.81	kg/m3	NIST
Inp	[771.00; 804.00]
Inp	Outlier 771.00		NIST
Inp	782.00		NIST
Inp	778.00		NIST
Inp	792.00		NIST
Inp	798.00		NIST
Inp	801.10		NIST
Inp	778.00		NIST
Inp	792.00		NIST
Inp	800.00		NIST
Inp	780.00		NIST
Inp	787.00		NIST
Inp	798.00		NIST
Inp	804.00		NIST
Inp	782.00		NIST
Inp	797.00		NIST
Inp	798.00		NIST
Inp	798.00		NIST
Inp	802.00		NIST
Inp	798.00		NIST
Inp	798.00		NIST
Inp	783.00		NIST
Inp	804.00		NIST
Inp	783.00		NIST
Inp	778.00		NIST
Inp	798.00		NIST
Inp	804.00		NIST
I	[1110.00; 1159.00]
I	1125.00		NIST
I	1118.00		NIST
I	1118.00		NIST
I	Outlier 1159.00		NIST
I	1131.00		NIST
I	1136.00		NIST
I	1125.00		NIST
I	1114.00		NIST
I	Outlier 1152.00		NIST
I	1129.00		NIST
I	1113.00		NIST
I	1110.00		NIST
I	1110.00		NIST
I	1127.00		NIST
I	1140.00		NIST
I	1131.00		NIST
I	1111.00		NIST
I	1127.00		NIST
I	1128.00		NIST
I	1125.00		NIST
I	1137.00		NIST
I	1140.00		NIST
I	1118.00		NIST
I	1114.00		NIST
I	1110.00		NIST
Tboil	[401.40; 403.15]	K
Tboil	402.90	K	NIST
Tboil	402.95	K	NIST
Tboil	402.05 ± 1.00	K	NIST
Tboil	403.15 ± 1.50	K	NIST
Tboil	401.40 ± 1.50	K	NIST
Tboil	402.60 ± 0.50	K	NIST
Tboil	402.60 ± 0.50	K	NIST
Tboil	401.54 ± 0.30	K	NIST
Tboil	403.15 ± 1.00	K	NIST
Tc	[605.00; 605.00]	K
Tc	605.00 ± 2.00	K	NIST
Tc	605.00 ± 2.00	K	NIST
Tfus	[220.30; 226.75]	K
Tfus	226.75	K	NIST
Tfus	220.30 ± 0.30	K	NIST

Cheméo can also estimate 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	[162.72; 215.42]	J/mol×K	[394.59; 585.25]
Cp,gas	162.72	J/mol×K	394.59	Joback Calculated Property
Cp,gas	172.66	J/mol×K	426.37	Joback Calculated Property
Cp,gas	182.11	J/mol×K	458.14	Joback Calculated Property
Cp,gas	191.09	J/mol×K	489.92	Joback Calculated Property
Cp,gas	199.62	J/mol×K	521.70	Joback Calculated Property
Cp,gas	207.73	J/mol×K	553.47	Joback Calculated Property
Cp,gas	215.42	J/mol×K	585.25	Joback Calculated Property
ΔfusH	12.10	kJ/mol	229.60	NIST
ΔvapH	[33.50; 41.50]	kJ/mol	[359.00; 435.00]
ΔvapH	41.50	kJ/mol	359.00	NIST
ΔvapH	41.40 ± 0.30	kJ/mol	372.50	NIST
ΔvapH	39.10 ± 0.30	kJ/mol	372.50	NIST
ΔvapH	36.50 ± 0.30	kJ/mol	372.50	NIST
ΔvapH	33.50 ± 0.60	kJ/mol	372.50	NIST
ΔvapH	35.20	kJ/mol	401.00	NIST
ΔvapH	37.80	kJ/mol	435.00	NIST
ρl	857.60	kg/m3	298.15	Determination and Correlation of Liquid-Liquid Equilibria Data for Water + Cyclohexanol + (Mesityl Oxide, Toluene, and p-Xylene) Ternary Systems at Different Temperatures

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[295.47; 429.29]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43990e+01
Coefficient B			-3.41585e+03
Coefficient C			-5.34050e+01
Temperature range, min.			295.47
Temperature range, max.			429.29
Pvap	1.33	kPa	295.47	Calculated Property
Pvap	3.02	kPa	310.34	Calculated Property
Pvap	6.24	kPa	325.21	Calculated Property
Pvap	11.98	kPa	340.08	Calculated Property
Pvap	21.56	kPa	354.95	Calculated Property
Pvap	36.72	kPa	369.81	Calculated Property
Pvap	59.61	kPa	384.68	Calculated Property
Pvap	92.83	kPa	399.55	Calculated Property
Pvap	139.38	kPa	414.42	Calculated Property
Pvap	202.66	kPa	429.29	Calculated Property
Pvap	[2.36e-03; 3355.54]	kPa	[220.15; 600.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.11275e+01
Coefficient B			-6.98731e+03
Coefficient C			-6.58940e+00
Coefficient D			2.18991e-06
Temperature range, min.			220.15
Temperature range, max.			600.00
Pvap	2.36e-03	kPa	220.15	Calculated Property
Pvap	0.13	kPa	262.36	Calculated Property
Pvap	2.02	kPa	304.56	Calculated Property
Pvap	14.91	kPa	346.77	Calculated Property
Pvap	66.64	kPa	388.97	Calculated Property
Pvap	211.60	kPa	431.18	Calculated Property
Pvap	527.29	kPa	473.38	Calculated Property
Pvap	1101.75	kPa	515.59	Calculated Property
Pvap	2019.94	kPa	557.79	Calculated Property
Pvap	3355.54	kPa	600.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Penten-2-one, 4-methyl-.

Mixtures

• 3-Penten-2-one, 4-methyl- + Phenol, 2-methyl- + Water
• 3-Penten-2-one, 4-methyl- + Phenol, 3-methyl- + Water
• 3-Penten-2-one, 4-methyl- + PHENOL, 4-METHYL- + Water
• 3-Penten-2-one, 4-methyl- + Phenol + Water
• 3-Penten-2-one, 4-methyl- + Propanoic acid + Water
• 3-Penten-2-one, 4-methyl- + Butanoic acid + Water
• 3-Penten-2-one, 4-methyl- + 1,2-Benzenediol + Water
• Cyclohexanol + 3-Penten-2-one, 4-methyl- + Water
• 3-Penten-2-one, 4-methyl- + Water
• 3-Penten-2-one, 4-methyl- + Cyclohexanone + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Measurement, correlation and COSMO-SAC prediction of liquid-liquid equilibrium for the ternary systems, mesityl oxide + o-, m-, p-cresol + water, at 333.2 K and 353.2 K
• Screening solvents to extract phenol from aqueous solutions by the COSMO-SAC model and extraction process simulation
• Liquid phase equilibrium of the ternary systems, water + propionic or butyric acid + mesityl oxide, at (298.2 and 323.2) K
• Liquid-Liquid Equilibria for the Ternary System Mesityl Oxide + Phenol + Water at 298.15, 313.15, and 323.15 K
• Determination and Correlation of Liquid-Liquid Equilibria Data for Water + Cyclohexanol + (Mesityl Oxide, Toluene, and p-Xylene) Ternary Systems at Different Temperatures
• Measurement and Correlation of Ternary (Liquid + Liquid) Equilibria for Separation of Cyclohexanone from Water via Isophorone or Mesityl Oxide
• Liquid-Liquid Equilibrium for Ternary Systems of 2-Pentanone/Mesityl Oxide + Catechol + Water at 298.2, 318.2, and 333.2 K
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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