Chemical Properties of Pentanal, 3-methyl- (CAS 15877-57-3)

InChI

InChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3

InChI Key

YJWJGLQYQJGEEP-UHFFFAOYSA-N

Formula

C6H12O

SMILES

CCC(C)CC=O

Molecular Weight¹

100.16

CAS

15877-57-3

Other Names

• 3-Ethylbutanal
• 3-Methylpentanal
• 3-methylvaleraldehyde
• C2H5CH(CH3)CH2CHO
• Valeraldehyde, 3-methyl-

• 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	0.3682		Relay (1.0) Calculated Property
ΔfG°	-102.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-272.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.06	kJ/mol	Joback Calculated Property
ΔvapH°	39.63	kJ/mol	Relay (1.0) Calculated Property
IE	[9.68; 9.90]	eV
IE	9.68	eV	NIST
IE	9.90	eV	NIST
log10WS	-1.32		Relay (1.0) Calculated Property
logPoct/wat	1.621		Crippen Calculated Property
McVol	96.970	ml/mol	McGowan Calculated Property
Pc	3411.87	kPa	Joback Calculated Property
Inp	[719.00; 719.00]
Inp	719.00		NIST
Inp	719.00		NIST
Ip	[1026.00; 1037.00]
Ip	1026.00		NIST
Ip	1037.00		NIST
Tboil	395.15 ± 2.00	K	NIST
Tc	579.04	K	Relay (1.0) Calculated Property
Tfus	179.20	K	Relay (1.0) Calculated Property
Vc	0.342	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[137.36; 320.19]	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			7.15200e+00
Coefficient B			5.54240e-01
Coefficient C			-2.98800e-04
Coefficient D			5.76000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	137.36	J/mol×K	273.00	Calculated Property
Cp,gas	168.38	J/mol×K	353.78	Calculated Property
Cp,gas	196.30	J/mol×K	434.56	Calculated Property
Cp,gas	221.30	J/mol×K	515.33	Calculated Property
Cp,gas	243.56	J/mol×K	596.11	Calculated Property
Cp,gas	263.27	J/mol×K	676.89	Calculated Property
Cp,gas	280.61	J/mol×K	757.67	Calculated Property
Cp,gas	295.75	J/mol×K	838.44	Calculated Property
Cp,gas	308.88	J/mol×K	919.22	Calculated Property
Cp,gas	320.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0070161; 0.0002903]	Pa×s	[184.38; 393.18]	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			-1.09572e+01
Coefficient B			1.10585e+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.			184.38
Temperature range, max.			393.18
η	0.0070161	Pa×s	184.38	Calculated Property
η	0.0035890	Pa×s	207.58	Calculated Property
η	0.0021008	Pa×s	230.78	Calculated Property
η	0.0013561	Pa×s	253.98	Calculated Property
η	0.0009419	Pa×s	277.18	Calculated Property
η	0.0006922	Pa×s	300.38	Calculated Property
η	0.0005316	Pa×s	323.58	Calculated Property
η	0.0004229	Pa×s	346.78	Calculated Property
η	0.0003463	Pa×s	369.98	Calculated Property
η	0.0002903	Pa×s	393.18	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[299.42; 412.04]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63803e+01
Coefficient B			-3.99325e+03
Coefficient C			-5.12800e+01
Temperature range, min.			299.42
Temperature range, max.			412.04
Pvap	1.33	kPa	299.42	Calculated Property
Pvap	2.89	kPa	311.93	Calculated Property
Pvap	5.82	kPa	324.45	Calculated Property
Pvap	11.05	kPa	336.96	Calculated Property
Pvap	19.86	kPa	349.47	Calculated Property
Pvap	34.06	kPa	361.99	Calculated Property
Pvap	56.02	kPa	374.50	Calculated Property
Pvap	88.78	kPa	387.01	Calculated Property
Pvap	136.13	kPa	399.53	Calculated Property
Pvap	202.62	kPa	412.04	Calculated Property

Similar Compounds

Find more compounds similar to Pentanal, 3-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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