Chemical Properties of Propanal, 2-methyl- (CAS 78-84-2)

InChI

InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

InChI Key

AMIMRNSIRUDHCM-UHFFFAOYSA-N

Formula

C4H8O

SMILES

CC(C)C=O

Molecular Weight¹

72.11

CAS

78-84-2

Other Names

• 2-Methyl-1-propanal
• 2-methylpropanal
• 2-methylpropanal (isobutanal)
• 2-methylpropionaldehyde
• Isobutaldehyde
• Isobutanal
• Isobutylaldehyde
• Isobutyral
• Isobutyraldehyd
• Isobutyric aldehyde
• Isobutyryl aldehyde
• Isopropylaldehyde
• Isopropylformaldehyde
• Methyl propanal
• NCI-C60968
• NSC 6739
• Propionaldehyde, 2-methyl-
• UN 2045
• Valine aldehyde
• iso-C3H7CHO
• isobutyraldehyde
• «alpha»-Methylpropionaldehyde

• ω : Acentric Factor.
• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_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.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• 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).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3500		KDB
PAff	797.30	kJ/mol	NIST
BasG	765.50	kJ/mol	NIST
ΔcH°liquid	[-2469.40; -2467.20]	kJ/mol
ΔcH°liquid	-2469.40 ± 0.70	kJ/mol	NIST
ΔcH°liquid	-2467.20 ± 0.75	kJ/mol	NIST
ΔfG°	-121.40	kJ/mol	KDB
ΔfH°gas	[-218.00; -215.70]	kJ/mol
ΔfH°gas	-215.90	kJ/mol	KDB
ΔfH°gas	-215.80 ± 1.50	kJ/mol	NIST
ΔfH°gas	-216.40	kJ/mol	NIST
ΔfH°gas	-215.70 ± 1.30	kJ/mol	NIST
ΔfH°gas	-218.00	kJ/mol	NIST
ΔfH°liquid	[-250.20; -247.20]	kJ/mol
ΔfH°liquid	-247.30 ± 0.92	kJ/mol	NIST
ΔfH°liquid	-247.90 ± 0.70	kJ/mol	NIST
ΔfH°liquid	-247.20 ± 1.30	kJ/mol	NIST
ΔfH°liquid	-250.20 ± 0.75	kJ/mol	NIST
ΔfusH°	4.88	kJ/mol	Joback Calculated Property
ΔvapH°	[31.50; 32.80]	kJ/mol
ΔvapH°	32.30	kJ/mol	NIST
ΔvapH°	31.50	kJ/mol	NIST
ΔvapH°	32.80	kJ/mol	NIST
ΔvapH°	31.50 ± 1.30	kJ/mol	NIST
ΔvapH°	31.50	kJ/mol	NIST
ΔvapH°	32.00	kJ/mol	NIST
ΔvapH°	32.20	kJ/mol	NIST
IE	[9.69; 9.82]	eV
IE	9.71 ± 0.02	eV	NIST
IE	9.72	eV	NIST
IE	9.71 ± 0.01	eV	NIST
IE	9.69 ± 0.01	eV	NIST
IE	9.74 ± 0.03	eV	NIST
IE	Outlier 9.82	eV	NIST
logPoct/wat	0.841		Crippen Calculated Property
McVol	68.790	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	2		KDB
NFPA Safety	1		KDB
Pc	4150.00	kPa	KDB
Inp	[528.00; 595.00]
Inp	542.98		NIST
Inp	540.00		NIST
Inp	540.00		NIST
Inp	540.32		NIST
Inp	540.94		NIST
Inp	541.57		NIST
Inp	543.00		NIST
Inp	540.00		NIST
Inp	541.00		NIST
Inp	542.00		NIST
Inp	567.00		NIST
Inp	528.00		NIST
Inp	536.00		NIST
Inp	540.00		NIST
Inp	550.00		NIST
Inp	554.00		NIST
Inp	553.00		NIST
Inp	550.00		NIST
Inp	551.00		NIST
Inp	553.00		NIST
Inp	551.00		NIST
Inp	552.00		NIST
Inp	546.00		NIST
Inp	531.00		NIST
Inp	537.00		NIST
Inp	556.00		NIST
Inp	544.00		NIST
Inp	552.00		NIST
Inp	557.00		NIST
Inp	551.00		NIST
Inp	532.00		NIST
Inp	558.00		NIST
Inp	558.00		NIST
Inp	550.00		NIST
Inp	554.00		NIST
Inp	550.00		NIST
Inp	533.00		NIST
Inp	552.00		NIST
Inp	540.00		NIST
Inp	535.00		NIST
Inp	554.00		NIST
Inp	558.00		NIST
Inp	548.00		NIST
Inp	551.00		NIST
Inp	540.00		NIST
Inp	553.00		NIST
Inp	555.00		NIST
Inp	555.00		NIST
Inp	555.00		NIST
Inp	Outlier 595.00		NIST
Inp	534.00		NIST
Inp	534.00		NIST
Inp	556.00		NIST
Inp	554.00		NIST
Inp	550.00		NIST
Inp	560.00		NIST
Inp	Outlier 582.00		NIST
Inp	552.00		NIST
Inp	553.00		NIST
Inp	532.00		NIST
Inp	Outlier 591.00		NIST
Inp	535.00		NIST
Inp	550.00		NIST
Inp	Outlier 582.00		NIST
Inp	550.00		NIST
Inp	550.00		NIST
Inp	540.00		NIST
Inp	531.00		NIST
Inp	531.00		NIST
Inp	532.00		NIST
Inp	534.00		NIST
Inp	532.00		NIST
Inp	550.00		NIST
Inp	547.00		NIST
Inp	552.00		NIST
Inp	558.00		NIST
Inp	550.00		NIST
Inp	542.00		NIST
Inp	561.00		NIST
Inp	550.00		NIST
Inp	550.00		NIST
Inp	540.00		NIST
Inp	540.00		NIST
Inp	566.00		NIST
Inp	543.00		NIST
Inp	538.00		NIST
Inp	558.00		NIST
Inp	547.00		NIST
Inp	536.00		NIST
Inp	530.00		NIST
Inp	531.00		NIST
Inp	536.00		NIST
Inp	556.00		NIST
Inp	537.00		NIST
Inp	539.00		NIST
Inp	541.00		NIST
Inp	538.00		NIST
Inp	554.00		NIST
Inp	532.00		NIST
Inp	550.00		NIST
Inp	540.00		NIST
Inp	558.00		NIST
Inp	536.00		NIST
Inp	538.00		NIST
I	[770.00; 855.00]
I	842.70		NIST
I	830.40		NIST
I	836.80		NIST
I	838.60		NIST
I	842.00		NIST
I	801.00		NIST
I	812.00		NIST
I	800.00		NIST
I	800.00		NIST
I	800.00		NIST
I	842.00		NIST
I	833.00		NIST
I	813.00		NIST
I	828.00		NIST
I	Outlier 770.00		NIST
I	813.00		NIST
I	812.00		NIST
I	839.00		NIST
I	Outlier 770.00		NIST
I	Outlier 855.00		NIST
I	823.00		NIST
I	830.00		NIST
I	789.00		NIST
I	810.00		NIST
I	800.00		NIST
I	807.00		NIST
I	814.00		NIST
I	812.00		NIST
I	812.00		NIST
I	830.00		NIST
I	820.00		NIST
I	820.00		NIST
I	802.00		NIST
I	834.00		NIST
I	821.00		NIST
I	821.00		NIST
I	819.00		NIST
I	821.00		NIST
I	Outlier 850.00		NIST
I	833.00		NIST
I	814.00		NIST
I	819.00		NIST
I	821.00		NIST
I	831.00		NIST
I	834.00		NIST
I	827.00		NIST
I	814.00		NIST
I	822.00		NIST
I	807.00		NIST
I	817.00		NIST
I	813.00		NIST
I	814.00		NIST
I	820.00		NIST
I	818.00		NIST
I	800.00		NIST
I	819.00		NIST
I	819.00		NIST
I	808.00		NIST
I	830.00		NIST
I	812.00		NIST
I	814.00		NIST
I	821.00		NIST
I	834.00		NIST
I	830.00		NIST
I	825.00		NIST
I	800.00		NIST
I	800.00		NIST
I	824.00		NIST
I	817.00		NIST
I	814.00		NIST
I	820.00		NIST
I	819.00		NIST
I	800.00		NIST
I	801.00		NIST
I	842.70		NIST
I	842.00		NIST
I	813.00		NIST
I	823.00		NIST
I	807.00		NIST
Tboil	[64.33; 381.15]	K
Tboil	337.00	K	KDB
Tboil	336.20	K	NIST
Tboil	337.70	K	NIST
Tboil	342.02 ± 0.30	K	NIST
Tboil	381.15 ± 0.40	K	NIST
Tboil	337.25	K	NIST
Tboil	337.15 ± 2.00	K	NIST
Tboil	Outlier 64.33 ± 0.10	K	NIST
Tboil	337.20 ± 2.00	K	NIST
Tboil	335.15 ± 0.50	K	NIST
Tboil	337.25 ± 1.00	K	NIST
Tboil	337.15 ± 1.00	K	NIST
Tboil	336.65 ± 1.00	K	NIST
Tboil	337.65 ± 2.00	K	NIST
Tboil	336.70 ± 0.60	K	NIST
Tboil	337.00 ± 3.00	K	NIST
Tboil	336.20 ± 2.00	K	NIST
Tboil	337.25 ± 1.00	K	NIST
Tboil	336.85 ± 1.00	K	NIST
Tboil	336.45 ± 1.00	K	NIST
Tboil	335.65 ± 2.00	K	NIST
Tboil	337.15 ± 2.00	K	NIST
Tboil	335.15 ± 3.00	K	NIST
Tboil	336.65 ± 2.00	K	NIST
Tboil	334.15 ± 2.00	K	NIST
Tboil	334.15 ± 2.00	K	NIST
Tboil	336.65 ± 2.00	K	NIST
Tboil	335.15 ± 2.00	K	NIST
Tboil	334.15 ± 3.00	K	NIST
Tc	[513.00; 519.00]	K
Tc	519.00	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tc	513.00	K	KDB
Tfus	[145.00; 208.20]	K
Tfus	208.20	K	KDB
Tfus	201.00 ± 0.50	K	NIST
Tfus	207.30 ± 2.00	K	NIST
Tfus	207.30 ± 2.00	K	NIST
Tfus	Outlier 145.00 ± 3.00	K	NIST
Tfus	207.30 ± 0.40	K	NIST
Tfus	201.00 ± 0.50	K	NIST
Vc	0.274	m3/kmol	KDB
Zc	0.2665900		KDB

Cheméo can also estimate Log10 of Water solubility in mol/l 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	[112.01; 151.10]	J/mol×K	[339.34; 516.65]
Cp,gas	112.01	J/mol×K	339.34	Joback Calculated Property
Cp,gas	119.18	J/mol×K	368.89	Joback Calculated Property
Cp,gas	126.07	J/mol×K	398.44	Joback Calculated Property
Cp,gas	132.71	J/mol×K	428.00	Joback Calculated Property
Cp,gas	139.09	J/mol×K	457.55	Joback Calculated Property
Cp,gas	145.22	J/mol×K	487.10	Joback Calculated Property
Cp,gas	151.10	J/mol×K	516.65	Joback Calculated Property
η	[0.0002791; 0.0054155]	Pa×s	[161.84; 339.34]
η	0.0054155	Pa×s	161.84	Joback Calculated Property
η	0.0022549	Pa×s	191.42	Joback Calculated Property
η	0.0011871	Pa×s	221.01	Joback Calculated Property
η	0.0007272	Pa×s	250.59	Joback Calculated Property
η	0.0004940	Pa×s	280.17	Joback Calculated Property
η	0.0003613	Pa×s	309.76	Joback Calculated Property
η	0.0002791	Pa×s	339.34	Joback Calculated Property
ΔvapH	[31.40; 33.40]	kJ/mol	[318.50; 340.00]
ΔvapH	31.40	kJ/mol	318.50	NIST
ΔvapH	31.80	kJ/mol	323.00	NIST
ΔvapH	33.40	kJ/mol	340.00	NIST
ρl	789.00	kg/m3	293.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[248.99; 357.24]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.48847e+01
Coefficient B			-3.01099e+03
Coefficient C			-4.27150e+01
Temperature range, min.			248.99
Temperature range, max.			357.24
Pvap	1.33	kPa	248.99	Calculated Property
Pvap	2.98	kPa	261.02	Calculated Property
Pvap	6.12	kPa	273.05	Calculated Property
Pvap	11.72	kPa	285.07	Calculated Property
Pvap	21.08	kPa	297.10	Calculated Property
Pvap	35.98	kPa	309.13	Calculated Property
Pvap	58.62	kPa	321.16	Calculated Property
Pvap	91.73	kPa	333.18	Calculated Property
Pvap	138.51	kPa	345.21	Calculated Property
Pvap	202.68	kPa	357.24	Calculated Property
Pvap	[0.04; 4084.94]	kPa	[208.15; 508.46]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.23749e+02
Coefficient B			-7.99301e+03
Coefficient C			-1.67410e+01
Coefficient D			1.78146e-05
Temperature range, min.			208.15
Temperature range, max.			508.46
Pvap	0.04	kPa	208.15	Calculated Property
Pvap	0.85	kPa	241.52	Calculated Property
Pvap	7.35	kPa	274.89	Calculated Property
Pvap	35.53	kPa	308.25	Calculated Property
Pvap	117.78	kPa	341.62	Calculated Property
Pvap	303.88	kPa	374.99	Calculated Property
Pvap	663.10	kPa	408.36	Calculated Property
Pvap	1294.54	kPa	441.72	Calculated Property
Pvap	2351.15	kPa	475.09	Calculated Property
Pvap	4084.94	kPa	508.46	Calculated Property

Similar Compounds

Find more compounds similar to Propanal, 2-methyl-.

Mixtures

• Carbon monoxide + Propanal, 2-methyl-
• Water + Propanal, 2-methyl-

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Thermodynamics of solvation of some linear and branched aliphatic aldehydes in water and heptane
• Solubility Measurement and Correlation of Carbon Monoxide (CO) in Butyraldehydes: n-Butyraldehyde and iso-Butyraldehyde
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• Measurement of Henry s Law Constants for Acetone, 2-Butanone, 2,3-Butanedione, and Isobutyraldehyde Using a Horizontal Flow Reactor
• Joback Method
• KDB
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.