Chemical Properties of Propanal (CAS 123-38-6)

InChI

InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

InChI Key

NBBJYMSMWIIQGU-UHFFFAOYSA-N

Formula

C3H6O

SMILES

CCC=O

Molecular Weight¹

58.08

CAS

123-38-6

Other Names

• 1-Propanal
• 1-Propanone
• Aldehyde propionique
• C2H5CHO
• METHYLACETALDEHYDE
• NCI-C61029
• NSC 6493
• PROPIONIC ALDEHYDE
• Propaldehyde
• Propanalaldehyde
• Propanaldehyde
• Propional
• Propionaldehyde
• Proprionaldehyde
• Propylaldehyde
• Propylic aldehyde
• UN 1275
• ethanecarbaldehyde
• ethylcarboxaldehyde
• n-Propanal
• n-Propionaldehyde

• 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).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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_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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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).
• n₀ : Refractive Index.
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (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	0.3130		KDB
PAff	786.00	kJ/mol	NIST
BasG	754.00	kJ/mol	NIST
ΔcH°liquid	-1816.50 ± 0.75	kJ/mol	NIST
μ	2.52	debye	KDB
EA	9.99e-04 ± 8.70e-05	eV	NIST
ΔfG°	-130.50	kJ/mol	KDB
ΔfH°gas	[-192.20; -186.00]	kJ/mol
ΔfH°gas	-192.20	kJ/mol	KDB
ΔfH°gas	-188.70 ± 0.75	kJ/mol	NIST
ΔfH°gas	-186.00 ± 1.50	kJ/mol	NIST
ΔfH°gas	-190.60 ± 0.88	kJ/mol	NIST
ΔfH°gas	-192.00	kJ/mol	NIST
ΔfH°liquid	[-221.50; -215.70]	kJ/mol
ΔfH°liquid	-218.30 ± 0.63	kJ/mol	NIST
ΔfH°liquid	-215.70 ± 1.50	kJ/mol	NIST
ΔfH°liquid	-220.20 ± 0.96	kJ/mol	NIST
ΔfH°liquid	-221.50 ± 0.75	kJ/mol	NIST
ΔfusH°	5.82	kJ/mol	Joback Calculated Property
ΔvapH°	[29.50; 30.00]	kJ/mol
ΔvapH°	29.96	kJ/mol	NIST
ΔvapH°	29.60	kJ/mol	NIST
ΔvapH°	29.64 ± 0.07	kJ/mol	NIST
ΔvapH°	29.70	kJ/mol	NIST
ΔvapH°	29.60	kJ/mol	NIST
ΔvapH°	29.70 ± 0.40	kJ/mol	NIST
ΔvapH°	29.70 ± 0.40	kJ/mol	NIST
ΔvapH°	29.60	kJ/mol	NIST
ΔvapH°	30.00	kJ/mol	NIST
ΔvapH°	30.00	kJ/mol	NIST
ΔvapH°	29.50	kJ/mol	NIST
IE	[9.82; 9.99]	eV
IE	9.96 ± 0.01	eV	NIST
IE	9.96	eV	NIST
IE	9.96	eV	NIST
IE	Outlier 9.82 ± 0.14	eV	NIST
IE	9.95	eV	NIST
IE	9.95 ± 0.01	eV	NIST
IE	9.99	eV	NIST
IE	9.97 ± 0.01	eV	NIST
IE	9.94	eV	NIST
IE	9.98 ± 0.01	eV	NIST
IE	9.96	eV	NIST
IE	9.85	eV	NIST
log10WS	[0.58; 0.58]
log10WS	0.58		Aq. Solubility Prediction
log10WS	0.58		Estimated Solubility
logPoct/wat	0.595		Crippen Calculated Property
McVol	54.700	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	2		KDB
NFPA Safety	1		KDB
Pc	[5260.00; 6869.84]	kPa
Pc	5270.00	kPa	KDB
Pc	5260.00 ± 60.00	kPa	NIST
Pc	5270.00 ± 100.00	kPa	NIST
Pc	5270.00 ± 100.00	kPa	NIST
Pc	6869.83	kPa	NIST
Pc	6869.84 ± 202.60	kPa	NIST
ρc	285.17 ± 5.23	kg/m3	NIST
Inp	[437.00; 511.00]
Inp	473.63		NIST
Inp	473.70		NIST
Inp	473.50		NIST
Inp	473.30		NIST
Inp	472.71		NIST
Inp	473.10		NIST
Inp	472.74		NIST
Inp	473.04		NIST
Inp	474.00		NIST
Inp	473.00		NIST
Inp	473.00		NIST
Inp	473.00		NIST
Inp	480.00		NIST
Inp	443.00		NIST
Inp	479.00		NIST
Inp	456.00		NIST
Inp	460.00		NIST
Inp	455.00		NIST
Inp	Outlier 437.00		NIST
Inp	461.00		NIST
Inp	470.00		NIST
Inp	475.00		NIST
Inp	Outlier 437.00		NIST
Inp	460.00		NIST
Inp	460.00		NIST
Inp	451.00		NIST
Inp	455.00		NIST
Inp	472.00		NIST
Inp	Outlier 506.00		NIST
Inp	468.00		NIST
Inp	473.00		NIST
Inp	452.00		NIST
Inp	480.00		NIST
Inp	450.00		NIST
Inp	Outlier 511.00		NIST
Inp	498.00		NIST
Inp	473.00		NIST
Inp	464.00		NIST
Inp	479.00		NIST
Inp	464.00		NIST
Inp	500.00		NIST
Inp	461.00		NIST
Inp	500.00		NIST
Inp	480.00		NIST
Inp	Outlier 506.00		NIST
Inp	473.63		NIST
Inp	473.10		NIST
Inp	473.00		NIST
Inp	456.00		NIST
Inp	470.00		NIST
Inp	451.00		NIST
Inp	Outlier 511.00		NIST
Inp	464.00		NIST
I	[747.00; 828.00]
I	816.50		NIST
I	808.80		NIST
I	810.40		NIST
I	812.90		NIST
I	Outlier 748.00		NIST
I	798.00		NIST
I	784.00		NIST
I	784.00		NIST
I	762.00		NIST
I	762.00		NIST
I	762.00		NIST
I	807.00		NIST
I	801.00		NIST
I	800.00		NIST
I	784.00		NIST
I	801.00		NIST
I	801.00		NIST
I	801.00		NIST
I	800.00		NIST
I	784.00		NIST
I	823.00		NIST
I	783.00		NIST
I	808.00		NIST
I	784.00		NIST
I	826.00		NIST
I	827.00		NIST
I	828.00		NIST
I	798.00		NIST
I	797.00		NIST
I	800.00		NIST
I	790.00		NIST
I	799.00		NIST
I	790.00		NIST
I	788.00		NIST
I	816.00		NIST
I	Outlier 747.00		NIST
I	804.00		NIST
I	780.00		NIST
I	763.00		NIST
I	769.00		NIST
I	809.00		NIST
I	816.00		NIST
I	790.00		NIST
I	782.00		NIST
I	784.00		NIST
I	795.00		NIST
I	762.00		NIST
I	800.00		NIST
I	784.00		NIST
I	823.00		NIST
I	827.00		NIST
I	790.00		NIST
S°gas	304.40 ± 1.60	J/mol×K	NIST
S°liquid	212.90	J/mol×K	NIST
Tboil	[319.40; 341.65]	K
Tboil	321.00	K	KDB
Tboil	321.20	K	Isobaric (vapor + liquid) equilibria of 1-ethyl-3-methylimidazolium ethylsulfate plus (propionaldehyde or valeraldehyde): Experimental data and prediction
Tboil	322.00	K	NIST
Tboil	321.10	K	NIST
Tboil	321.12 ± 0.20	K	NIST
Tboil	321.17 ± 0.30	K	NIST
Tboil	321.17 ± 0.05	K	NIST
Tboil	321.15	K	NIST
Tboil	322.15 ± 1.00	K	NIST
Tboil	321.00 ± 0.10	K	NIST
Tboil	321.15 ± 0.50	K	NIST
Tboil	320.55 ± 0.50	K	NIST
Tboil	324.15 ± 3.00	K	NIST
Tboil	321.08 ± 0.50	K	NIST
Tboil	321.65 ± 1.00	K	NIST
Tboil	323.44 ± 0.10	K	NIST
Tboil	323.44 ± 0.10	K	NIST
Tboil	321.85 ± 0.50	K	NIST
Tboil	321.15 ± 0.30	K	NIST
Tboil	321.20 ± 0.30	K	NIST
Tboil	319.40 ± 0.40	K	NIST
Tboil	322.65 ± 2.00	K	NIST
Tboil	321.25 ± 0.50	K	NIST
Tboil	322.65 ± 1.00	K	NIST
Tboil	323.15 ± 2.00	K	NIST
Tboil	321.15 ± 0.50	K	NIST
Tboil	321.15 ± 2.00	K	NIST
Tboil	320.85 ± 2.00	K	NIST
Tboil	322.15 ± 1.00	K	NIST
Tboil	322.65 ± 2.00	K	NIST
Tboil	Outlier 341.15	K	NIST
Tboil	321.15 ± 3.00	K	NIST
Tboil	322.15 ± 2.00	K	NIST
Tboil	321.40 ± 2.00	K	NIST
Tboil	Outlier 341.65	K	NIST
Tboil	322.15 ± 2.00	K	NIST
Tboil	323.15 ± 2.00	K	NIST
Tboil	321.15 ± 2.00	K	NIST
Tboil	321.20 ± 0.50	K	NIST
Tboil	321.70 ± 2.00	K	NIST
Tboil	321.70 ± 2.00	K	NIST
Tboil	321.92 ± 1.00	K	NIST
Tboil	323.45 ± 2.00	K	NIST
Tc	[496.20; 805.75]	K
Tc	504.40	K	KDB
Tc	504.40 ± 0.70	K	NIST
Tc	509.10 ± 4.00	K	NIST
Tc	504.40 ± 1.20	K	NIST
Tc	496.20	K	NIST
Tc	Outlier 805.75	K	NIST
Tc	532.60 ± 2.00	K	NIST
Tfus	[170.20; 193.15]	K
Tfus	193.00	K	KDB
Tfus	192.65	K	Aq. Solubility Prediction
Tfus	193.15	K	NIST
Tfus	170.20 ± 1.00	K	NIST
Tfus	193.00 ± 8.00	K	NIST
Tfus	193.00 ± 2.00	K	NIST
Tfus	171.00 ± 4.00	K	NIST
Tfus	171.60 ± 0.60	K	NIST
Tfus	193.10 ± 2.00	K	NIST
Tfus	192.00 ± 5.00	K	NIST
Ttriple	[171.15; 171.32]	K
Ttriple	171.32 ± 0.01	K	NIST
Ttriple	171.15 ± 0.10	K	NIST
Ttriple	171.32 ± 0.05	K	NIST
Vc	0.204	m3/kmol	KDB
Zc	0.2563470		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[84.53; 92.22]	J/mol×K	[325.04; 374.50]
Cp,gas	84.53	J/mol×K	325.04	NIST
Cp,gas	88.39	J/mol×K	350.07	NIST
Cp,gas	92.22	J/mol×K	374.50	NIST
Cp,liquid	[134.70; 159.10]	J/mol×K	[298.00; 298.15]
Cp,liquid	134.70	J/mol×K	298.00	NIST
Cp,liquid	159.10	J/mol×K	298.15	NIST
η	[0.0002508; 0.0024135]	Pa×s	[165.57; 316.70]
η	0.0024135	Pa×s	165.57	Joback Calculated Property
η	0.0012900	Pa×s	190.76	Joback Calculated Property
η	0.0007979	Pa×s	215.95	Joback Calculated Property
η	0.0005457	Pa×s	241.13	Joback Calculated Property
η	0.0004010	Pa×s	266.32	Joback Calculated Property
η	0.0003108	Pa×s	291.51	Joback Calculated Property
η	0.0002508	Pa×s	316.70	Joback Calculated Property
ΔfusH	[8.59; 8.59]	kJ/mol	[171.30; 171.32]
ΔfusH	8.59	kJ/mol	171.30	NIST
ΔfusH	8.59	kJ/mol	171.30	NIST
ΔfusH	8.59	kJ/mol	171.32	NIST
ΔvapH	[28.28; 31.90]	kJ/mol	[286.00; 322.00]
ΔvapH	30.30	kJ/mol	286.00	NIST
ΔvapH	31.90	kJ/mol	290.00	NIST
ΔvapH	29.40	kJ/mol	303.00	NIST
ΔvapH	30.50	kJ/mol	303.50	NIST
ΔvapH	30.30	kJ/mol	306.00	NIST
ΔvapH	31.50	kJ/mol	318.00	NIST
ΔvapH	28.30	kJ/mol	321.00	NIST
ΔvapH	28.32	kJ/mol	321.08	NIST
ΔvapH	28.31	kJ/mol	321.10	NIST
ΔvapH	28.28	kJ/mol	322.00	KDB
Pvap	101.30	kPa	321.20	Isobaric (vapor + liquid) equilibria of 1-ethyl-3-methylimidazolium ethylsulfate plus (propionaldehyde or valeraldehyde): Experimental data and prediction
n0	[1.36340; 1.36440]		[293.15; 298.15]
n0	1.36440		293.15	Liquid-liquid equilibria of water + solutes (acetic acid/ acetol/furfural/guaiacol/methanol/phenol/propanal) + solvents (isopropyl acetate/toluene) ternary systems for pyrolysis oil fractionation
n0	1.36340		298.15	Isobaric Vapor-Liquid Equilibria for Binary and Ternary Mixtures of Propanal, Propanol, and Propanoic Acid
ρl	[768.20; 802.40]	kg/m3	[293.00; 323.15]
ρl	797.00	kg/m3	293.00	KDB
ρl	802.40	kg/m3	293.15	Studies on physicochemical behavior of binary mixtures containing propanal and Alkan-2-ol
ρl	796.20	kg/m3	298.15	Studies on physicochemical behavior of binary mixtures containing propanal and Alkan-2-ol
ρl	790.30	kg/m3	303.15	Studies on physicochemical behavior of binary mixtures containing propanal and Alkan-2-ol
ρl	784.50	kg/m3	308.15	Studies on physicochemical behavior of binary mixtures containing propanal and Alkan-2-ol
ρl	779.00	kg/m3	313.15	Studies on physicochemical behavior of binary mixtures containing propanal and Alkan-2-ol
ρl	773.50	kg/m3	318.15	Studies on physicochemical behavior of binary mixtures containing propanal and Alkan-2-ol
ρl	768.20	kg/m3	323.15	Studies on physicochemical behavior of binary mixtures containing propanal and Alkan-2-ol
γ	0.03	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 4930.36]	kPa	[234.50; 504.40]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47097e+01
Coefficient B			-2.94067e+03
Coefficient C			-3.05940e+01
Temperature range, min.			234.50
Temperature range, max.			504.40
Pvap	1.33	kPa	234.50	Calculated Property
Pvap	8.47	kPa	264.49	Calculated Property
Pvap	35.37	kPa	294.48	Calculated Property
Pvap	110.28	kPa	324.47	Calculated Property
Pvap	278.56	kPa	354.46	Calculated Property
Pvap	601.34	kPa	384.44	Calculated Property
Pvap	1151.08	kPa	414.43	Calculated Property
Pvap	2005.47	kPa	444.42	Calculated Property
Pvap	3241.50	kPa	474.41	Calculated Property
Pvap	4930.36	kPa	504.40	Calculated Property
Pvap	[0.03; 5270.90]	kPa	[193.15; 503.80]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.88602e+01
Coefficient B			-5.65981e+03
Coefficient C			-8.22110e+00
Coefficient D			8.26260e-06
Temperature range, min.			193.15
Temperature range, max.			503.80
Pvap	0.03	kPa	193.15	Calculated Property
Pvap	0.82	kPa	227.67	Calculated Property
Pvap	7.82	kPa	262.18	Calculated Property
Pvap	40.90	kPa	296.70	Calculated Property
Pvap	144.53	kPa	331.22	Calculated Property
Pvap	391.51	kPa	365.73	Calculated Property
Pvap	881.48	kPa	400.25	Calculated Property
Pvap	1741.22	kPa	434.77	Calculated Property
Pvap	3132.57	kPa	469.28	Calculated Property
Pvap	5270.90	kPa	503.80	Calculated Property

Similar Compounds

Find more compounds similar to Propanal.

Mixtures

• Toluene + Propanal + Water
• Propanal + Isopropyl acetate + Water
• Propanal + Isopropyl Alcohol
• Propanal + 2-Pentanol
• 1-Propanol + Propanal
• Propanal + Propanoic acid
• 1-Propanol + Propanal + Propanoic acid

Sources

• KDB Pure (Korean Thermophysical Properties Databank)
• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Liquid-liquid equilibria of water + solutes (acetic acid/ acetol/furfural/guaiacol/methanol/phenol/propanal) + solvents (isopropyl acetate/toluene) ternary systems for pyrolysis oil fractionation
• Thermodynamics and activity coefficients at infinite dilution for organic solutes in the ionic liquid 1-butyl-1-methylpyrrolidinium dicyanamide
• Isobaric (vapor + liquid) equilibria of 1-ethyl-3-methylimidazolium ethylsulfate plus (propionaldehyde or valeraldehyde): Experimental data and prediction
• Activity coefficients at infinite dilution and physicochemical properties for organic solutes and water in the ionic liquid 1-(2-hydroxyethyl)- 3-methylimidazolium trifluorotris(perfluoroethyl)phosphate
• Quantitative NMR spectroscopy of binary liquid mixtures (aldehyde + alcohol). Part II: (Propanal or butanal or heptanal) + (methanol or ethanol or 1-propanol)
• Measurement of activity coefficients at infinite dilution of organic solutes in the ionic liquid 1-hexyl-1,4-diaza[2.2.2]bicyclooctanium bis(trifluoromethylsulfonyl)imide using gas-liquid chromatography
• Activity coefficients at infinite dilution, physicochemical and thermodynamic properties for organic solutes and water in the ionic liquid ethyl-dimethyl-(2-methoxyethyl)ammonium trifluorotris-(perfluoroethyl)phosphate
• Studies on physicochemical behavior of binary mixtures containing propanal and Alkan-2-ol
• Thermodynamic Properties of Mixtures Containing Ionic Liquids. 8. Activity Coefficients at Infinite Dilution of Hydrocarbons, Alcohols, Esters, and Aldehydes in 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl) Imide Using Gas-Liquid Chromatography
• Thermodynamic Properties of Mixtures Containing Ionic Liquids. 9. Activity Coefficients at Infinite Dilution of Hydrocarbons, Alcohols, Esters, and Aldehydes in Trimethyl-butylammonium Bis(trifluoromethylsulfonyl) Imide Using Gas-Liquid Chromatography and Static Method
• Experimental Study of Thermodynamic Properties of Mixtures Containing Ionic Liquid 1-Ethyl-3-methylimidazolium Ethyl Sulfate Using Gas-Liquid Chromatography and Transpiration Method
• Isobaric Vapor-Liquid Equilibria for Binary and Ternary Mixtures of Propanal, Propanol, and Propanoic Acid
• Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids
• Partition Coefficients of Organic Compounds in Four New Tetraalkylammonium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Using Inverse Gas Chromatography
• Evaluation of the Performance of Trigeminal Tricationic Ionic Liquids for Separation Problems
• Activity Coefficients at Infinite Dilution of Organic Compounds in 1-Butyl-3-methylimidazolium Tetrafluoroborate Using Inverse Gas Chromatography
• Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography
• Partition Coefficients of Organic Compounds in New Imidazolium and Tetralkylammonium Based Ionic Liquids Using Inverse Gas Chromatography
• Study of Ether-, Alcohol-, or Cyano-Functionalized Ionic Liquids Using Inverse Gas Chromatography
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.