Chemical Properties of Butanal, 2-methyl- (CAS 96-17-3)

InChI

InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

InChI Key

BYGQBDHUGHBGMD-UHFFFAOYSA-N

Formula

C5H10O

SMILES

CCC(C)C=O

Molecular Weight¹

86.13

CAS

96-17-3

Other Names

• (.+/-.)-2-Methylbutanal
• 2-Ethylpropanal
• 2-Formylbutane
• 2-Methyl-1-butanal
• 2-Methylbutyric aldehyde
• 2-methylbutanal
• 2-methylbutyraldehyde
• Acetaldehyde, ethylmethyl-
• Methylethylacetaldehyde
• NSC 77077
• butyraldehyde, 2-methyl-
• sec-C4H9CHO
• «alpha»-Methylbutanal
• «alpha»-Methylbutyraldehyde
• «alpha»-Methylbutyric aldehyde

• ω : Acentric Factor.
• 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_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_p : 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3392		Relay (1.0) Calculated Property
ΔfG°	-110.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-235.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.47	kJ/mol	Joback Calculated Property
ΔvapH°	36.38	kJ/mol	Relay (1.0) Calculated Property
IE	9.59 ± 0.01	eV	NIST
log10WS	-0.70		Relay (1.0) Calculated Property
logPoct/wat	1.231		Crippen Calculated Property
McVol	82.880	ml/mol	McGowan Calculated Property
Pc	3829.28	kPa	Joback Calculated Property
Inp	[620.00; 689.00]
Inp	650.03		NIST
Inp	644.21		NIST
Inp	645.33		NIST
Inp	664.90		NIST
Inp	648.21		NIST
Inp	650.00		NIST
Inp	645.00		NIST
Inp	647.00		NIST
Inp	648.00		NIST
Inp	634.00		NIST
Inp	644.00		NIST
Inp	670.00		NIST
Inp	655.00		NIST
Inp	658.00		NIST
Inp	651.00		NIST
Inp	651.00		NIST
Inp	662.00		NIST
Inp	659.00		NIST
Inp	659.00		NIST
Inp	661.00		NIST
Inp	664.00		NIST
Inp	663.00		NIST
Inp	661.00		NIST
Inp	Outlier 627.00		NIST
Inp	659.00		NIST
Inp	674.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	Outlier 688.00		NIST
Inp	662.00		NIST
Inp	653.00		NIST
Inp	658.00		NIST
Inp	674.00		NIST
Inp	638.00		NIST
Inp	632.00		NIST
Inp	641.00		NIST
Inp	668.00		NIST
Inp	672.00		NIST
Inp	679.00		NIST
Inp	672.00		NIST
Inp	661.00		NIST
Inp	654.00		NIST
Inp	Outlier 625.00		NIST
Inp	674.00		NIST
Inp	639.00		NIST
Inp	649.00		NIST
Inp	664.00		NIST
Inp	665.47		NIST
Inp	667.42		NIST
Inp	665.00		NIST
Inp	678.00		NIST
Inp	661.00		NIST
Inp	639.00		NIST
Inp	640.00		NIST
Inp	Outlier 620.00		NIST
Inp	635.00		NIST
Inp	643.00		NIST
Inp	651.00		NIST
Inp	662.00		NIST
Inp	635.00		NIST
Inp	668.00		NIST
Inp	652.00		NIST
Inp	652.00		NIST
Inp	673.00		NIST
Inp	646.00		NIST
Inp	646.00		NIST
Inp	678.00		NIST
Inp	652.00		NIST
Inp	680.00		NIST
Inp	680.00		NIST
Inp	649.00		NIST
Inp	669.00		NIST
Inp	632.00		NIST
Inp	Outlier 689.00		NIST
Inp	664.00		NIST
Inp	666.00		NIST
Inp	663.00		NIST
Inp	655.00		NIST
Inp	670.00		NIST
Inp	660.00		NIST
Inp	645.00		NIST
Inp	665.00		NIST
Inp	652.00		NIST
Inp	645.00		NIST
Inp	639.00		NIST
Inp	647.00		NIST
Inp	663.00		NIST
Inp	653.00		NIST
Inp	659.00		NIST
Inp	671.00		NIST
Inp	658.00		NIST
Inp	656.00		NIST
Inp	672.00		NIST
Inp	662.00		NIST
Inp	668.00		NIST
Inp	667.00		NIST
Inp	657.00		NIST
Inp	657.00		NIST
Inp	657.00		NIST
Inp	647.00		NIST
Inp	646.00		NIST
Inp	640.00		NIST
Inp	682.00		NIST
Inp	653.00		NIST
Inp	682.00		NIST
Inp	662.00		NIST
Inp	669.70		NIST
Inp	669.00		NIST
Inp	660.00		NIST
Inp	629.00		NIST
Inp	662.00		NIST
Inp	653.00		NIST
Inp	666.00		NIST
Inp	631.00		NIST
Inp	645.00		NIST
Inp	661.00		NIST
Inp	654.00		NIST
Inp	673.00		NIST
Inp	663.00		NIST
Inp	661.00		NIST
Inp	662.00		NIST
Inp	636.27		NIST
Inp	662.00		NIST
Inp	653.00		NIST
Inp	637.00		NIST
Inp	660.00		NIST
Inp	662.00		NIST
Inp	673.00		NIST
Inp	637.00		NIST
Inp	663.00		NIST
Inp	637.00		NIST
Inp	635.00		NIST
Inp	645.00		NIST
Inp	637.00		NIST
Inp	640.00		NIST
Inp	639.00		NIST
Inp	642.00		NIST
Inp	643.00		NIST
Inp	631.00		NIST
Inp	644.00		NIST
Inp	681.00		NIST
Inp	663.00		NIST
Inp	664.00		NIST
Inp	661.00		NIST
Inp	651.00		NIST
Inp	645.00		NIST
Inp	641.00		NIST
Inp	635.00		NIST
Inp	668.00		NIST
Inp	663.00		NIST
Inp	645.00		NIST
Inp	681.00		NIST
Inp	682.00		NIST
Inp	631.00		NIST
Inp	671.00		NIST
Inp	661.00		NIST
Inp	657.00		NIST
Inp	668.00		NIST
Inp	660.00		NIST
Inp	660.00		NIST
Inp	645.00		NIST
Inp	675.00		NIST
Inp	665.00		NIST
Inp	645.00		NIST
Inp	666.00		NIST
Inp	664.00		NIST
Inp	654.00		NIST
Inp	662.00		NIST
Inp	665.00		NIST
Inp	643.00		NIST
Inp	643.00		NIST
Inp	660.00		NIST
Inp	653.00		NIST
Inp	672.00		NIST
Inp	674.00		NIST
Inp	663.00		NIST
Inp	666.00		NIST
Inp	664.00		NIST
Inp	650.00		NIST
Inp	677.00		NIST
Inp	662.00		NIST
Inp	660.00		NIST
Inp	635.00		NIST
Inp	665.00		NIST
Inp	639.00		NIST
Inp	Outlier 625.00		NIST
Inp	634.00		NIST
Inp	637.00		NIST
Inp	663.00		NIST
Inp	640.00		NIST
Inp	643.00		NIST
Inp	646.00		NIST
Inp	645.00		NIST
Ip	[880.00; 963.00]
Ip	Outlier 949.30		NIST
Ip	931.20		NIST
Ip	936.70		NIST
Ip	942.80		NIST
Ip	896.00		NIST
Ip	926.00		NIST
Ip	915.00		NIST
Ip	920.00		NIST
Ip	942.00		NIST
Ip	908.00		NIST
Ip	933.00		NIST
Ip	Outlier 961.00		NIST
Ip	930.00		NIST
Ip	Outlier 880.00		NIST
Ip	Outlier 880.00		NIST
Ip	905.00		NIST
Ip	900.00		NIST
Ip	914.00		NIST
Ip	915.00		NIST
Ip	928.00		NIST
Ip	937.00		NIST
Ip	908.00		NIST
Ip	908.00		NIST
Ip	916.00		NIST
Ip	904.00		NIST
Ip	935.00		NIST
Ip	907.00		NIST
Ip	906.00		NIST
Ip	903.00		NIST
Ip	903.00		NIST
Ip	912.00		NIST
Ip	909.00		NIST
Ip	914.00		NIST
Ip	915.00		NIST
Ip	914.00		NIST
Ip	916.00		NIST
Ip	915.00		NIST
Ip	917.00		NIST
Ip	920.00		NIST
Ip	922.00		NIST
Ip	922.00		NIST
Ip	897.00		NIST
Ip	905.00		NIST
Ip	945.00		NIST
Ip	936.00		NIST
Ip	945.00		NIST
Ip	909.00		NIST
Ip	914.00		NIST
Ip	922.00		NIST
Ip	944.00		NIST
Ip	916.00		NIST
Ip	920.00		NIST
Ip	920.00		NIST
Ip	930.00		NIST
Ip	917.00		NIST
Ip	905.00		NIST
Ip	911.00		NIST
Ip	907.00		NIST
Ip	917.00		NIST
Ip	922.00		NIST
Ip	906.00		NIST
Ip	925.00		NIST
Ip	925.00		NIST
Ip	926.00		NIST
Ip	921.00		NIST
Ip	Outlier 880.00		NIST
Ip	Outlier 880.00		NIST
Ip	915.00		NIST
Ip	913.00		NIST
Ip	920.00		NIST
Ip	926.00		NIST
Ip	910.00		NIST
Ip	Outlier 880.00		NIST
Ip	913.00		NIST
Ip	920.00		NIST
Ip	906.00		NIST
Ip	Outlier 880.00		NIST
Ip	Outlier 880.00		NIST
Ip	914.00		NIST
Ip	912.00		NIST
Ip	903.00		NIST
Ip	912.00		NIST
Ip	899.00		NIST
Ip	904.00		NIST
Ip	891.00		NIST
Ip	911.00		NIST
Ip	914.00		NIST
Ip	914.00		NIST
Ip	920.00		NIST
Ip	908.00		NIST
Ip	908.00		NIST
Ip	900.00		NIST
Ip	897.00		NIST
Ip	897.00		NIST
Ip	914.00		NIST
Ip	916.00		NIST
Ip	905.00		NIST
Ip	913.00		NIST
Ip	910.00		NIST
Ip	912.00		NIST
Ip	903.00		NIST
Ip	906.00		NIST
Ip	903.00		NIST
Ip	907.00		NIST
Ip	903.00		NIST
Ip	886.00		NIST
Ip	922.00		NIST
Ip	925.00		NIST
Ip	913.00		NIST
Ip	931.00		NIST
Ip	915.00		NIST
Ip	922.00		NIST
Ip	Outlier 960.00		NIST
Ip	925.00		NIST
Ip	913.00		NIST
Ip	921.00		NIST
Ip	Outlier 963.00		NIST
Ip	913.00		NIST
Ip	936.00		NIST
Ip	913.00		NIST
Ip	916.00		NIST
Ip	915.00		NIST
Ip	Outlier 961.00		NIST
Ip	900.00		NIST
Ip	908.00		NIST
Ip	907.00		NIST
Ip	909.00		NIST
Ip	891.00		NIST
Ip	914.00		NIST
Ip	912.00		NIST
Ip	903.00		NIST
Ip	931.00		NIST
Ip	913.00		NIST
Ip	920.00		NIST
Ip	911.00		NIST
Ip	925.00		NIST
Ip	Outlier 880.00		NIST
Ip	910.00		NIST
Ip	896.00		NIST
Tboil	[363.65; 366.15]	K
Tboil	364.20	K	NIST
Tboil	365.65 ± 2.00	K	NIST
Tboil	365.65 ± 1.00	K	NIST
Tboil	364.15 ± 2.00	K	NIST
Tboil	365.15 ± 2.00	K	NIST
Tboil	364.15 ± 2.00	K	NIST
Tboil	365.15 ± 1.00	K	NIST
Tboil	365.65 ± 2.00	K	NIST
Tboil	364.15 ± 2.00	K	NIST
Tboil	364.15 ± 3.00	K	NIST
Tboil	363.65 ± 3.00	K	NIST
Tboil	365.05 ± 2.00	K	NIST
Tboil	363.65 ± 3.00	K	NIST
Tboil	366.15 ± 3.00	K	NIST
Tc	546.47	K	Relay (1.0) Calculated Property
Tfus	[167.70; 364.15]	K
Tfus	364.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	167.70 ± 0.70	K	NIST
Vc	0.311	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[116.15; 268.60]	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			8.06100e+00
Coefficient B			4.59240e-01
Coefficient C			-2.44400e-04
Coefficient D			4.57000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	116.15	J/mol×K	273.00	Calculated Property
Cp,gas	141.96	J/mol×K	353.78	Calculated Property
Cp,gas	165.22	J/mol×K	434.56	Calculated Property
Cp,gas	186.07	J/mol×K	515.33	Calculated Property
Cp,gas	204.65	J/mol×K	596.11	Calculated Property
Cp,gas	221.11	J/mol×K	676.89	Calculated Property
Cp,gas	235.59	J/mol×K	757.67	Calculated Property
Cp,gas	248.23	J/mol×K	838.44	Calculated Property
Cp,gas	259.19	J/mol×K	919.22	Calculated Property
Cp,gas	268.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008213; 0.0002667]	Pa×s	[265.92; 377.55]	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			-1.09091e+01
Coefficient B			1.01169e+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.			265.92
Temperature range, max.			377.55
η	0.0008213	Pa×s	265.92	Calculated Property
η	0.0006932	Pa×s	278.33	Calculated Property
η	0.0005936	Pa×s	290.73	Calculated Property
η	0.0005148	Pa×s	303.13	Calculated Property
η	0.0004515	Pa×s	315.54	Calculated Property
η	0.0004000	Pa×s	327.94	Calculated Property
η	0.0003574	Pa×s	340.34	Calculated Property
η	0.0003220	Pa×s	352.75	Calculated Property
η	0.0002921	Pa×s	365.15	Calculated Property
η	0.0002667	Pa×s	377.55	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[272.53; 387.75]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.46588e+01
Coefficient B			-3.08091e+03
Coefficient C			-5.81500e+01
Temperature range, min.			272.53
Temperature range, max.			387.75
Pvap	1.33	kPa	272.53	Calculated Property
Pvap	3.00	kPa	285.33	Calculated Property
Pvap	6.18	kPa	298.13	Calculated Property
Pvap	11.83	kPa	310.94	Calculated Property
Pvap	21.29	kPa	323.74	Calculated Property
Pvap	36.30	kPa	336.54	Calculated Property
Pvap	59.06	kPa	349.34	Calculated Property
Pvap	92.21	kPa	362.15	Calculated Property
Pvap	138.88	kPa	374.95	Calculated Property
Pvap	202.62	kPa	387.75	Calculated Property

Similar Compounds

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

Mixtures

• Butanal, 2-methyl- + Water

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Limiting Separation Factors and Limiting Activity Coefficients for Hexanal, 2-Methylbutanal, 3-Methylbutanal, and Dimethylsulfide in Water at (98.1 to 99.0) deg C
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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