Chemical Properties of Butanal (CAS 123-72-8)

InChI

InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

InChI Key

ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

Formula

C4H8O

SMILES

CCCC=O

Molecular Weight¹

72.11

CAS

123-72-8

Other Names

• 1-Butanal
• 1-propanecarbaldehyde
• Aldehyde butyrique
• Aldeide butirrica
• BUTAL
• BUTYL ALDEHYDE
• Butaldehyde
• Butalyde
• Butan-1-al
• Butanaldehyde
• Butyral
• Butyraldehyd
• Butyraldehyde
• Butyric aldehyde
• Butyrylaldehyde
• NCI-C56291
• NSC 62779
• UN 1129
• n-Butanal
• n-Butyl aldehyde
• n-Butyraldehyde
• n-C3H7CHO
• propanecarbaldehyde

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• T_ig : Autoignition Temperature (K).
• 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).
• LFL : Lower Flammability Limit (% in Air).
• UFL : Upper Flammability Limit (% in Air).
• T_flash,cc : Flash Point (Closed Cup Method) (K).
• T_flash,oc : Flash Point (Open Cup Method) (K).
• 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.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	0.3520		KDB
PAff	792.70	kJ/mol	NIST
Tig	503.15	K	KDB
BasG	760.80	kJ/mol	NIST
ΔcH°liquid	[-2478.70; -2477.10]	kJ/mol
ΔcH°liquid	-2477.10 ± 1.40	kJ/mol	NIST
ΔcH°liquid	-2478.70 ± 0.71	kJ/mol	NIST
μ	2.60	debye	KDB
EA	6.94e-04	eV	NIST
LFL	2.50	% in Air	KDB
UFL	10.60	% in Air	KDB
Tflash,cc	263.71	K	KDB
Tflash,oc	266.48	K	KDB
ΔfG°	-114.80	kJ/mol	KDB
ΔfH°gas	[-211.80; -204.40]	kJ/mol
ΔfH°gas	-205.20	kJ/mol	KDB
ΔfH°gas	-211.80 ± 0.92	kJ/mol	NIST
ΔfH°gas	-204.40 ± 1.40	kJ/mol	NIST
ΔfH°gas	-206.70	kJ/mol	NIST
ΔfH°gas	-205.10	kJ/mol	NIST
ΔfH°liquid	[-245.40; -238.10]	kJ/mol
ΔfH°liquid	-245.40 ± 0.84	kJ/mol	NIST
ΔfH°liquid	-238.10 ± 1.50	kJ/mol	NIST
ΔfH°liquid	-240.30	kJ/mol	NIST
ΔfH°liquid	-238.70 ± 0.71	kJ/mol	NIST
ΔfusH°	8.40	kJ/mol	Joback Calculated Property
ΔvapH°	[33.20; 33.70]	kJ/mol
ΔvapH°	33.20	kJ/mol	NIST
ΔvapH°	33.60	kJ/mol	NIST
ΔvapH°	33.70 ± 0.40	kJ/mol	NIST
ΔvapH°	33.70 ± 0.40	kJ/mol	NIST
ΔvapH°	33.70	kJ/mol	NIST
IE	[9.73; 9.86]	eV
IE	9.82 ± 0.04	eV	NIST
IE	9.83	eV	NIST
IE	9.80	eV	NIST
IE	9.73 ± 0.01	eV	NIST
IE	9.84 ± 0.01	eV	NIST
IE	9.73 ± 0.03	eV	NIST
IE	9.86 ± 0.02	eV	NIST
IE	9.85	eV	NIST
IE	9.83	eV	NIST
log10WS	[-0.01; -1.00e-02]
log10WS	-1.00e-02		Aq. Solubility Prediction
log10WS	-0.01		Estimated Solubility
logPoct/wat	0.985		Crippen Calculated Property
McVol	68.790	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	2		KDB
NFPA Safety	1		KDB
Pc	[4320.00; 4320.00]	kPa
Pc	4320.00	kPa	KDB
Pc	4320.00 ± 100.00	kPa	NIST
ρc	279.77 ± 5.05	kg/m3	NIST
Inp	[542.10; 618.79]
Inp	571.50		NIST
Inp	570.91		NIST
Inp	568.78		NIST
Inp	569.15		NIST
Inp	571.57		NIST
Inp	573.77		NIST
Inp	575.99		NIST
Inp	578.18		NIST
Inp	580.49		NIST
Inp	583.70		NIST
Inp	587.66		NIST
Inp	588.95		NIST
Inp	Outlier 615.44		NIST
Inp	Outlier 618.79		NIST
Inp	573.33		NIST
Inp	570.90		NIST
Inp	570.70		NIST
Inp	571.10		NIST
Inp	571.90		NIST
Inp	572.54		NIST
Inp	Outlier 542.10		NIST
Inp	573.00		NIST
Inp	571.00		NIST
Inp	572.00		NIST
Inp	572.00		NIST
Inp	574.00		NIST
Inp	574.00		NIST
Inp	556.00		NIST
Inp	563.00		NIST
Inp	553.00		NIST
Inp	554.00		NIST
Inp	568.00		NIST
Inp	555.00		NIST
Inp	553.00		NIST
Inp	586.00		NIST
Inp	586.00		NIST
Inp	605.00		NIST
Inp	594.00		NIST
Inp	593.00		NIST
Inp	600.00		NIST
Inp	561.00		NIST
Inp	589.50		NIST
Inp	593.00		NIST
Inp	600.00		NIST
Inp	575.00		NIST
Inp	571.00		NIST
Inp	570.00		NIST
Inp	Outlier 613.00		NIST
Inp	598.00		NIST
Inp	596.00		NIST
Inp	595.00		NIST
Inp	596.00		NIST
Inp	571.00		NIST
Inp	562.00		NIST
Inp	Outlier 545.00		NIST
Inp	593.00		NIST
Inp	598.00		NIST
Inp	601.00		NIST
Inp	593.00		NIST
Inp	563.31		NIST
Inp	595.00		NIST
Inp	596.00		NIST
Inp	596.00		NIST
Inp	587.00		NIST
Inp	564.00		NIST
Inp	565.00		NIST
Inp	576.00		NIST
Inp	583.00		NIST
Inp	582.00		NIST
Inp	Outlier 614.00		NIST
Inp	572.00		NIST
Inp	591.00		NIST
Inp	571.00		NIST
Inp	550.00		NIST
Inp	571.00		NIST
Inp	593.00		NIST
Inp	564.00		NIST
Inp	607.00		NIST
Inp	568.00		NIST
Inp	563.00		NIST
Inp	563.00		NIST
Inp	568.00		NIST
Inp	589.00		NIST
Inp	575.00		NIST
Inp	574.00		NIST
Inp	571.50		NIST
Inp	573.77		NIST
Inp	587.66		NIST
Inp	570.90		NIST
Inp	Outlier 542.10		NIST
Inp	574.00		NIST
Inp	554.00		NIST
Inp	586.00		NIST
Inp	605.00		NIST
I	[830.00; 911.46]
I	854.46		NIST
I	867.47		NIST
I	874.62		NIST
I	891.30		NIST
I	911.46		NIST
I	907.20		NIST
I	894.80		NIST
I	897.80		NIST
I	901.80		NIST
I	906.00		NIST
I	867.00		NIST
I	853.00		NIST
I	839.00		NIST
I	875.00		NIST
I	875.00		NIST
I	904.00		NIST
I	867.00		NIST
I	867.00		NIST
I	867.00		NIST
I	877.00		NIST
I	899.00		NIST
I	891.00		NIST
I	877.00		NIST
I	866.00		NIST
I	883.00		NIST
I	878.00		NIST
I	880.00		NIST
I	883.00		NIST
I	881.00		NIST
I	Outlier 830.00		NIST
I	Outlier 831.00		NIST
I	862.00		NIST
I	887.00		NIST
I	878.00		NIST
I	895.00		NIST
I	899.00		NIST
I	905.00		NIST
I	880.00		NIST
I	895.00		NIST
I	895.00		NIST
I	886.00		NIST
I	867.00		NIST
I	839.00		NIST
I	839.00		NIST
I	839.00		NIST
I	877.00		NIST
I	890.00		NIST
I	864.00		NIST
I	875.00		NIST
I	891.00		NIST
I	861.00		NIST
I	866.00		NIST
I	861.00		NIST
I	878.00		NIST
I	880.00		NIST
I	859.00		NIST
I	867.00		NIST
I	837.00		NIST
I	895.00		NIST
I	877.00		NIST
I	865.00		NIST
I	Outlier 832.00		NIST
I	885.00		NIST
I	875.00		NIST
I	880.00		NIST
I	898.00		NIST
I	910.00		NIST
I	891.00		NIST
I	880.00		NIST
I	877.00		NIST
I	853.00		NIST
S°gas	344.80 ± 4.20	J/mol×K	NIST
S°liquid	[242.70; 246.90]	J/mol×K
S°liquid	242.70	J/mol×K	NIST
S°liquid	246.90	J/mol×K	NIST
Tboil	[75.70; 1021.99]	K
Tboil	347.90	K	KDB
Tboil	348.70	K	NIST
Tboil	Outlier 1021.99 ± 0.10	K	NIST
Tboil	347.95 ± 0.40	K	NIST
Tboil	347.94 ± 0.30	K	NIST
Tboil	347.95	K	NIST
Tboil	347.40 ± 0.50	K	NIST
Tboil	347.65 ± 0.50	K	NIST
Tboil	347.85 ± 1.00	K	NIST
Tboil	344.90 ± 3.00	K	NIST
Tboil	347.35 ± 1.00	K	NIST
Tboil	348.35 ± 0.50	K	NIST
Tboil	348.40 ± 0.60	K	NIST
Tboil	346.00 ± 3.00	K	NIST
Tboil	348.35 ± 0.50	K	NIST
Tboil	348.65 ± 1.00	K	NIST
Tboil	349.15 ± 2.00	K	NIST
Tboil	348.65 ± 1.00	K	NIST
Tboil	347.75 ± 0.50	K	NIST
Tboil	347.95 ± 0.30	K	NIST
Tboil	346.15 ± 2.00	K	NIST
Tboil	348.05 ± 1.00	K	NIST
Tboil	346.65 ± 1.00	K	NIST
Tboil	346.65 ± 2.00	K	NIST
Tboil	347.85 ± 0.50	K	NIST
Tboil	346.00 ± 3.00	K	NIST
Tboil	350.15 ± 1.00	K	NIST
Tboil	347.40 ± 1.00	K	NIST
Tboil	Outlier 75.70 ± 0.50	K	NIST
Tboil	348.15 ± 2.00	K	NIST
Tboil	345.65 ± 3.00	K	NIST
Tboil	348.15 ± 2.00	K	NIST
Tboil	346.65 ± 2.00	K	NIST
Tboil	348.15 ± 3.00	K	NIST
Tboil	348.15 ± 2.00	K	NIST
Tc	[537.10; 537.20]	K
Tc	537.20	K	KDB
Tc	537.10 ± 4.00	K	NIST
Tc	537.20 ± 0.80	K	NIST
Tfus	[174.00; 175.40]	K
Tfus	174.00	K	KDB
Tfus	175.40	K	Aq. Solubility Prediction
Ttriple	[176.28; 176.80]	K
Ttriple	176.28 ± 0.02	K	NIST
Ttriple	176.80 ± 0.20	K	NIST
Ttriple	176.80 ± 0.20	K	NIST
Vc	0.258	m3/kmol	KDB
Zc	0.2495350		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[112.13; 149.84]	J/mol×K	[339.58; 512.50]
Cp,gas	112.13	J/mol×K	339.58	Joback Calculated Property
Cp,gas	119.02	J/mol×K	368.40	Joback Calculated Property
Cp,gas	125.66	J/mol×K	397.22	Joback Calculated Property
Cp,gas	132.06	J/mol×K	426.04	Joback Calculated Property
Cp,gas	138.22	J/mol×K	454.86	Joback Calculated Property
Cp,gas	144.14	J/mol×K	483.68	Joback Calculated Property
Cp,gas	149.84	J/mol×K	512.50	Joback Calculated Property
Cp,liquid	[163.51; 164.70]	J/mol×K	[298.15; 298.15]
Cp,liquid	164.70	J/mol×K	298.15	NIST
Cp,liquid	163.51	J/mol×K	298.15	NIST
η	[0.0002849; 0.0030911]	Pa×s	[176.84; 339.58]
η	0.0030911	Pa×s	176.84	Joback Calculated Property
η	0.0015952	Pa×s	203.96	Joback Calculated Property
η	0.0009615	Pa×s	231.09	Joback Calculated Property
η	0.0006446	Pa×s	258.21	Joback Calculated Property
η	0.0004663	Pa×s	285.33	Joback Calculated Property
η	0.0003568	Pa×s	312.46	Joback Calculated Property
η	0.0002849	Pa×s	339.58	Joback Calculated Property
ΔfusH	[10.77; 11.10]	kJ/mol	[176.28; 176.80]
ΔfusH	10.77	kJ/mol	176.28	NIST
ΔfusH	11.09	kJ/mol	176.80	NIST
ΔfusH	11.10	kJ/mol	176.80	NIST
ΔvapH	[31.51; 34.20]	kJ/mol	[305.50; 347.90]
ΔvapH	33.90	kJ/mol	305.50	NIST
ΔvapH	34.20	kJ/mol	321.00	NIST
ΔvapH	33.30	kJ/mol	325.50	NIST
ΔvapH	32.90	kJ/mol	339.00	NIST
ΔvapH	31.51	kJ/mol	347.90	KDB
n0	1.38390		293.15	Liquid Liquid Equilibrium Data of Water + Butyric Acid + {Butanal or n-Butanol} Ternary Systems at 293.15, 308.15, and 323.15 K
ρl	[771.30; 802.00]	kg/m3	[293.00; 323.15]
ρl	802.00	kg/m3	293.00	KDB
ρl	796.99	kg/m3	298.15	Binary mixtures of ([C4mim][NTf2] + molecular organic solvents): Thermophysical, acoustic and transport properties at various compositions and temperatures
ρl	791.80	kg/m3	303.15	Binary mixtures of ([C4mim][NTf2] + molecular organic solvents): Thermophysical, acoustic and transport properties at various compositions and temperatures
ρl	786.41	kg/m3	308.15	Binary mixtures of ([C4mim][NTf2] + molecular organic solvents): Thermophysical, acoustic and transport properties at various compositions and temperatures
ρl	781.37	kg/m3	313.15	Binary mixtures of ([C4mim][NTf2] + molecular organic solvents): Thermophysical, acoustic and transport properties at various compositions and temperatures
ρl	776.39	kg/m3	318.15	Binary mixtures of ([C4mim][NTf2] + molecular organic solvents): Thermophysical, acoustic and transport properties at various compositions and temperatures
ρl	771.30	kg/m3	323.15	Binary mixtures of ([C4mim][NTf2] + molecular organic solvents): Thermophysical, acoustic and transport properties at various compositions and temperatures
ΔfusS	[61.11; 62.81]	J/mol×K	[176.28; 176.80]
ΔfusS	61.11	J/mol×K	176.28	NIST
ΔfusS	62.81	J/mol×K	176.80	NIST
γ	0.02	N/m	293.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[256.01; 370.69]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.45982e+01
Coefficient B			-3.03353e+03
Coefficient C			-4.40350e+01
Temperature range, min.			256.01
Temperature range, max.			370.69
Pvap	1.33	kPa	256.01	Calculated Property
Pvap	3.00	kPa	268.75	Calculated Property
Pvap	6.19	kPa	281.49	Calculated Property
Pvap	11.87	kPa	294.24	Calculated Property
Pvap	21.36	kPa	306.98	Calculated Property
Pvap	36.40	kPa	319.72	Calculated Property
Pvap	59.19	kPa	332.46	Calculated Property
Pvap	92.36	kPa	345.21	Calculated Property
Pvap	139.01	kPa	357.95	Calculated Property
Pvap	202.66	kPa	370.69	Calculated Property
Pvap	[2.63e-04; 4452.12]	kPa	[176.75; 535.36]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.06744e+02
Coefficient B			-7.59444e+03
Coefficient C			-1.39976e+01
Coefficient D			1.32212e-05
Temperature range, min.			176.75
Temperature range, max.			535.36
Pvap	2.63e-04	kPa	176.75	Calculated Property
Pvap	0.05	kPa	216.60	Calculated Property
Pvap	1.43	kPa	256.44	Calculated Property
Pvap	13.56	kPa	296.29	Calculated Property
Pvap	67.53	kPa	336.13	Calculated Property
Pvap	224.56	kPa	375.98	Calculated Property
Pvap	576.41	kPa	415.82	Calculated Property
Pvap	1251.51	kPa	455.67	Calculated Property
Pvap	2440.54	kPa	495.51	Calculated Property
Pvap	4452.12	kPa	535.36	Calculated Property

Similar Compounds

Find more compounds similar to Butanal.

Mixtures

• Butanal + Butanoic acid + Water
• Butanal + Water
• Butanal + Carbon monoxide

Sources

• KDB Pure (Korean Thermophysical Properties Databank)
• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
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• Separation of binary mixtures hexane/hex-1-ene, cyclohexane/cyclohexene and ethylbenzene/styrene based on gamma infinity data measurements
• Activity coefficients at infinite dilution and physicochemical properties for organic solutes and water in the ionic liquid trihexyl-tetradecyl-phosphonium tricyanomethanide
• Thermodynamic study of molecular interaction-selectivity in separation processes based on limiting activity coefficients
• The use of ionic liquids for separation of binary hydrocarbons mixtures based on gamma infinity data measurements
• Solubility Measurement and Correlation of Carbon Monoxide (CO) in Butyraldehydes: n-Butyraldehyde and iso-Butyraldehyde
• Liquid Liquid Equilibrium Data of Water + Butyric Acid + {Butanal or n-Butanol} Ternary Systems at 293.15, 308.15, and 323.15 K
• Thermodynamic Parameters of a New Synthesized Tricationic Ionic Liquid Stationary Phase by Inverse Gas Chromatography
• 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
• 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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