Chemical Properties of Heptanal, 2-methyl- (CAS 16630-91-4)

InChI

InChI=1S/C8H16O/c1-3-4-5-6-8(2)7-9/h7-8H,3-6H2,1-2H3

InChI Key

DHEKCFIOOSCJRW-UHFFFAOYSA-N

Formula

C8H16O

SMILES

CCCCCC(C)C=O

Molecular Weight¹

128.21

CAS

16630-91-4

Other Names

• 2-Methylheptanal
• 2-methylheptan-1-al

• 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 : 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	0.4559		Relay (1.0) Calculated Property
ΔfG°	-85.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-303.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.24	kJ/mol	Joback Calculated Property
ΔvapH°	47.06	kJ/mol	Relay (1.0) Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
log10WS	-2.44		Relay (1.0) Calculated Property
logPoct/wat	2.402		Crippen Calculated Property
McVol	125.150	ml/mol	McGowan Calculated Property
Pc	2758.46	kPa	Joback Calculated Property
I	[1306.00; 1306.00]
I	1306.00		NIST
I	1306.00		NIST
Tboil	423.82	K	Relay (1.0) Calculated Property
Tc	608.25	K	Relay (1.0) Calculated Property
Tfus	220.98	K	Relay (1.0) Calculated Property
Vc	0.466	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[256.75; 324.51]	J/mol×K	[430.66; 605.22]
Cp,gas	256.75	J/mol×K	430.66	Joback Calculated Property
Cp,gas	269.26	J/mol×K	459.75	Joback Calculated Property
Cp,gas	281.26	J/mol×K	488.85	Joback Calculated Property
Cp,gas	292.77	J/mol×K	517.94	Joback Calculated Property
Cp,gas	303.81	J/mol×K	547.04	Joback Calculated Property
Cp,gas	314.39	J/mol×K	576.13	Joback Calculated Property
Cp,gas	324.51	J/mol×K	605.22	Joback Calculated Property
η	[0.0003026; 0.0077983]	Pa×s	[206.92; 430.66]
η	0.0077983	Pa×s	206.92	Joback Calculated Property
η	0.0030008	Pa×s	244.21	Joback Calculated Property
η	0.0014872	Pa×s	281.50	Joback Calculated Property
η	0.0008686	Pa×s	318.79	Joback Calculated Property
η	0.0005678	Pa×s	356.08	Joback Calculated Property
η	0.0004023	Pa×s	393.37	Joback Calculated Property
η	0.0003026	Pa×s	430.66	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[330.92; 467.35]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.51993e+01
Coefficient B			-4.00408e+03
Coefficient C			-6.24000e+01
Temperature range, min.			330.92
Temperature range, max.			467.35
Pvap	1.33	kPa	330.92	Calculated Property
Pvap	2.96	kPa	346.08	Calculated Property
Pvap	6.05	kPa	361.24	Calculated Property
Pvap	11.56	kPa	376.40	Calculated Property
Pvap	20.79	kPa	391.56	Calculated Property
Pvap	35.52	kPa	406.71	Calculated Property
Pvap	58.00	kPa	421.87	Calculated Property
Pvap	91.03	kPa	437.03	Calculated Property
Pvap	137.95	kPa	452.19	Calculated Property
Pvap	202.64	kPa	467.35	Calculated Property

Similar Compounds

Find more compounds similar to Heptanal, 2-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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