Chemical Properties of Benzaldehyde, 4-methyl- (CAS 104-87-0)

InChI

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

InChI Key

FXLOVSHXALFLKQ-UHFFFAOYSA-N

Formula

C8H8O

SMILES

Cc1ccc(C=O)cc1

Molecular Weight¹

120.15

CAS

104-87-0

Other Names

• 4-Methylbenzaldehyde
• 4-Tolualdehyde
• NSC 2224
• P-FORMYLTOLUENE
• P-METHYLBENZALDEHYDE
• P-TOLUALDEHYDE
• P-TOLYLALDEHYDE
• PTAL
• Paratolualdehyde
• p-Toluylaldehyde

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• 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
PAff	851.80	kJ/mol	NIST
BasG	820.00	kJ/mol	NIST
EA	0.37 ± 0.02	eV	NIST
ΔfG°	19.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-68.97	kJ/mol	Joback Calculated Property
ΔfusH°	12.42	kJ/mol	Joback Calculated Property
ΔvapH°	43.06	kJ/mol	Joback Calculated Property
IE	[9.33; 9.34]	eV
IE	9.33 ± 0.05	eV	NIST
IE	9.34	eV	NIST
log10WS	-2.19		Crippen 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	[174.20; 1096.00]
Inp	1073.90		NIST
Inp	1083.60		NIST
Inp	1074.60		NIST
Inp	1096.00		NIST
Inp	1089.00		NIST
Inp	1093.00		NIST
Inp	1079.00		NIST
Inp	1079.00		NIST
Inp	1079.00		NIST
Inp	1079.00		NIST
Inp	1076.10		NIST
Inp	1079.00		NIST
Inp	1072.00		NIST
Inp	1042.00		NIST
Inp	1080.00		NIST
Inp	1079.00		NIST
Inp	1047.00		NIST
Inp	1046.00		NIST
Inp	1074.00		NIST
Inp	1079.00		NIST
Inp	1080.00		NIST
Inp	1075.00		NIST
Inp	1075.00		NIST
Inp	1067.00		NIST
Inp	1081.00		NIST
Inp	1079.00		NIST
Inp	1067.00		NIST
Inp	Outlier 174.20		NIST
Inp	1072.00		NIST
Inp	1046.00		NIST
Inp	1073.90		NIST
Inp	1079.00		NIST
I	[1605.00; 1657.00]
I	1654.00		NIST
I	1642.00		NIST
I	Outlier 1605.00		NIST
I	1643.00		NIST
I	1657.00		NIST
I	1653.00		NIST
I	1653.00		NIST
I	1655.00		NIST
I	1656.00		NIST
I	1630.00		NIST
I	1638.00		NIST
I	1639.00		NIST
I	1652.00		NIST
I	1654.00		NIST
I	Outlier 1605.00		NIST
I	1655.00		NIST
Tboil	477.70	K	NIST
Tc	712.00	K	Vapor-l...
Tfus	260.86	K	Joback Calculated Property
Vc	0.393	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[194.28; 250.87]	J/mol×K	[462.76; 679.96]
Cp,gas	194.28	J/mol×K	462.76	Joback Calculated Property
Cp,gas	205.24	J/mol×K	498.96	Joback Calculated Property
Cp,gas	215.55	J/mol×K	535.16	Joback Calculated Property
Cp,gas	225.25	J/mol×K	571.36	Joback Calculated Property
Cp,gas	234.35	J/mol×K	607.56	Joback Calculated Property
Cp,gas	242.88	J/mol×K	643.76	Joback Calculated Property
Cp,gas	250.87	J/mol×K	679.96	Joback Calculated Property
η	[0.0002879; 0.0022848]	Pa×s	[260.86; 462.76]
η	0.0022848	Pa×s	260.86	Joback Calculated Property
η	0.0013282	Pa×s	294.51	Joback Calculated Property
η	0.0008630	Pa×s	328.16	Joback Calculated Property
η	0.0006075	Pa×s	361.81	Joback Calculated Property
η	0.0004540	Pa×s	395.46	Joback Calculated Property
η	0.0003551	Pa×s	429.11	Joback Calculated Property
η	0.0002879	Pa×s	462.76	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[355.66; 507.57]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47996e+01
Coefficient B			-4.16349e+03
Coefficient C			-6.87640e+01
Temperature range, min.			355.66
Temperature range, max.			507.57
Pvap	1.33	kPa	355.66	Calculated Property
Pvap	2.99	kPa	372.54	Calculated Property
Pvap	6.14	kPa	389.42	Calculated Property
Pvap	11.76	kPa	406.30	Calculated Property
Pvap	21.16	kPa	423.18	Calculated Property
Pvap	36.09	kPa	440.05	Calculated Property
Pvap	58.77	kPa	456.93	Calculated Property
Pvap	91.89	kPa	473.81	Calculated Property
Pvap	138.63	kPa	490.69	Calculated Property
Pvap	202.63	kPa	507.57	Calculated Property
Pvap	[0.02; 3618.98]	kPa	[289.85; 698.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.69627e+01
Coefficient B			-9.73128e+03
Coefficient C			-1.01911e+01
Coefficient D			3.91264e-06
Temperature range, min.			289.85
Temperature range, max.			698.00
Pvap	0.02	kPa	289.85	Calculated Property
Pvap	0.41	kPa	335.20	Calculated Property
Pvap	4.08	kPa	380.55	Calculated Property
Pvap	22.76	kPa	425.90	Calculated Property
Pvap	85.77	kPa	471.25	Calculated Property
Pvap	245.52	kPa	516.60	Calculated Property
Pvap	576.76	kPa	561.95	Calculated Property
Pvap	1172.75	kPa	607.30	Calculated Property
Pvap	2143.42	kPa	652.65	Calculated Property
Pvap	3618.98	kPa	698.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzaldehyde, 4-methyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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