Chemical Properties of (S)-2-methylbutanal (CAS 1730-97-8)

InChI

InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1

InChI Key

BYGQBDHUGHBGMD-RXMQYKEDSA-N

Formula

C5H10O

SMILES

CCC(C)C=O

Molecular Weight¹

86.13

CAS

1730-97-8

• 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).
• 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	9.54	eV	Relay (1.0) Calculated Property
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
Tboil	[364.00; 402.00]	K
Tboil	364.00 ± 3.00	K	NIST
Tboil	364.70 ± 2.00	K	NIST
Tboil	402.00 ± 1.00	K	NIST
Tc	546.47	K	Relay (1.0) Calculated Property
Tfus	176.51	K	Relay (1.0) Calculated Property
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	[0.0063146; 0.0002667]	Pa×s	[173.11; 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
Temperature range, min.			173.11
Temperature range, max.			377.55
η	0.0063146	Pa×s	173.11	Calculated Property
η	0.0032057	Pa×s	195.83	Calculated Property
η	0.0018737	Pa×s	218.54	Calculated Property
η	0.0012117	Pa×s	241.26	Calculated Property
η	0.0008447	Pa×s	263.97	Calculated Property
η	0.0006235	Pa×s	286.69	Calculated Property
η	0.0004812	Pa×s	309.41	Calculated Property
η	0.0003847	Pa×s	332.12	Calculated Property
η	0.0003166	Pa×s	354.84	Calculated Property
η	0.0002667	Pa×s	377.55	Calculated Property

Similar Compounds

Find more compounds similar to (S)-2-methylbutanal.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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