Chemical Properties of Benzaldehyde, 3-methyl- (CAS 620-23-5)

InChI

InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3

InChI Key

OVWYEQOVUDKZNU-UHFFFAOYSA-N

Formula

C8H8O

SMILES

Cc1cccc(C=O)c1

Molecular Weight¹

120.15

CAS

620-23-5

Other Names

• 3-CH3C6H4CHO
• 3-methylbenzaldehyde
• m-methylbenzaldehyde
• m-tolualdehyde
• m-toluylaldehyde

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4027		Relay (1.0) Calculated Property
PAff	840.00	kJ/mol	NIST
BasG	808.10	kJ/mol	NIST
EA	0.41 ± 0.01	eV	NIST
ΔfG°	19.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-75.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.42	kJ/mol	Joback Calculated Property
ΔvapH°	56.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-1.52		Relay (1.0) Calculated Property
logPoct/wat	1.808		Crippen Calculated Property
McVol	101.390	ml/mol	McGowan Calculated Property
Pc	3925.85	kPa	Joback Calculated Property
Inp	[1034.00; 1086.00]
Inp	1060.60		NIST
Inp	1070.40		NIST
Inp	1081.00		NIST
Inp	1059.00		NIST
Inp	1086.00		NIST
Inp	1047.00		NIST
Inp	1034.00		NIST
Inp	1040.00		NIST
Inp	1056.00		NIST
Inp	1053.00		NIST
Inp	1081.00		NIST
Inp	1056.00		NIST
I	[1611.00; 1632.00]
I	1624.00		NIST
I	1624.00		NIST
I	Outlier 1611.00		NIST
I	1623.00		NIST
I	1626.00		NIST
I	1626.00		NIST
I	1627.00		NIST
I	1628.00		NIST
I	1630.00		NIST
I	1632.00		NIST
I	1624.00		NIST
I	1630.00		NIST
I	Outlier 1611.00		NIST
I	1628.00		NIST
Tboil	472.20	K	NIST
Tc	721.55	K	Relay (1.0) Calculated Property
Tfus	224.70	K	Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry
Vc	0.369	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[125.40; 301.27]	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			-1.25900e+01
Coefficient B			5.99920e-01
Coefficient C			-3.68560e-04
Coefficient D			8.25000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	125.40	J/mol×K	273.00	Calculated Property
Cp,gas	157.17	J/mol×K	353.78	Calculated Property
Cp,gas	185.28	J/mol×K	434.56	Calculated Property
Cp,gas	209.98	J/mol×K	515.33	Calculated Property
Cp,gas	231.54	J/mol×K	596.11	Calculated Property
Cp,gas	250.21	J/mol×K	676.89	Calculated Property
Cp,gas	266.26	J/mol×K	757.67	Calculated Property
Cp,gas	279.94	J/mol×K	838.44	Calculated Property
Cp,gas	291.53	J/mol×K	919.22	Calculated Property
Cp,gas	301.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0049054; 0.0002670]	Pa×s	[224.70; 476.18]	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			-1.08293e+01
Coefficient B			1.23851e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			224.70
Temperature range, max.			476.18
η	0.0049054	Pa×s	224.70	Calculated Property
η	0.0026664	Pa×s	252.64	Calculated Property
η	0.0016365	Pa×s	280.58	Calculated Property
η	0.0010972	Pa×s	308.53	Calculated Property
η	0.0007862	Pa×s	336.47	Calculated Property
η	0.0005928	Pa×s	364.41	Calculated Property
η	0.0004654	Pa×s	392.35	Calculated Property
η	0.0003773	Pa×s	420.29	Calculated Property
η	0.0003140	Pa×s	448.23	Calculated Property
η	0.0002670	Pa×s	476.18	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry
• Henry s Law Constants of Some Aromatic Aldehydes and Ketones Measured by an Internal Standard Method
• Joback Method
• McGowan Method
• NIST Webbook

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