Chemical Properties of Benzene, 2,4-diisocyanato-1-methyl- (CAS 584-84-9)

InChI

InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

InChI Key

DVKJHBMWWAPEIU-UHFFFAOYSA-N

Formula

C9H6N2O2

SMILES

Cc1ccc(N=C=O)cc1N=C=O

Molecular Weight¹

174.16

CAS

584-84-9

Other Names

• 2,4-Diisocyanato-1-methylbenzene
• 2,4-Diisocyanatotoluene
• 2,4-TDI
• 2,4-Toluene diisocyanate
• 2,4-Toluenediisocyanate
• 2,4-Tolylene diisocyanate
• 4-Methyl-1,3-phenylene diisocyanate
• 4-Methyl-m-phenylene diisocyanate
• 4-Methyl-m-phenylene isocyanate
• Cresorcinol diisocyanate
• Desmodur T80
• Di-iso-cyanatoluene
• Di-isocyanate de toluylene
• Diisocyanat-toluol
• Hylene T
• Hylene tcpa
• Hylene tlc
• Hylene tm
• Hylene tm-65
• Hylene trf
• Isocyanic acid, 4-methyl-m-phenylene ester
• Mondur TD
• Mondur TD-80
• Mondur tds
• NCI-C50533
• NSC 4791
• Nacconate 100
• Rcra waste number U223
• Rubinate tdi 80/20
• TDI
• TDI-80
• Tolueen-diisocyanaat
• Toluen-disocianato
• Toluene 2,4-diisocyanate
• Toluilenodwuizocyjanian
• Toluylene-2,4-diisocyanate
• Tolyene 2,4-diisocyanate
• Tolylene-2,4-diisocyanate
• Tuluylendiisocyanat

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• T_flash,cc : Flash Point (Closed Cup Method) (K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• 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	0.5441		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔcH°liquid	-4235.00	kJ/mol	NIST
Tflash,cc	400.15	K	NCMS SOLV-DB
ΔfH°gas	-35.04	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	61.77	kJ/mol	Relay (1.0) Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
logPoct/wat	3.740		NCMS SOLV-DB
McVol	128.410	ml/mol	McGowan Calculated Property
NFPA Fire	1		NCMS SOLV-DB
NFPA Health	3		NCMS SOLV-DB
NFPA Safety	1		NCMS SOLV-DB
Pc	3538.83	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tboil	524.15	K	NCMS SOLV-DB
Tc	745.20	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[292.65; 293.65]	K
Tfus	293.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	292.65	K	NCMS SOLV-DB
Vc	0.419	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	287.80	J/mol×K	298.00	NIST
ΔvapH	[57.70; 61.30]	kJ/mol	[403.00; 461.50]
ΔvapH	57.70 ± 0.20	kJ/mol	403.00	NIST
ΔvapH	59.70	kJ/mol	451.50	NIST
ΔvapH	61.30	kJ/mol	451.50	NIST
ΔvapH	59.50	kJ/mol	461.50	NIST
Pvap	1.07e-03	kPa	293.15	NCMS SOLV-DB
n0	1.56800		298.15	NCMS SOLV-DB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.32e-03; 9.75]	kPa	[293.00; 443.30]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51889e+01
Coefficient B			-4.75310e+03
Coefficient C			-7.51760e+01
Reference			Frensdorff and Adams, 1975
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			293.00
Temperature range, max.			443.30
Pvap	1.32e-03	kPa	293.00	Calculated Property
Pvap	6.23e-03	kPa	309.70	Calculated Property
Pvap	0.02	kPa	326.40	Calculated Property
Pvap	0.08	kPa	343.10	Calculated Property
Pvap	0.22	kPa	359.80	Calculated Property
Pvap	0.56	kPa	376.50	Calculated Property
Pvap	1.28	kPa	393.20	Calculated Property
Pvap	2.69	kPa	409.90	Calculated Property
Pvap	5.28	kPa	426.60	Calculated Property
Pvap	9.75	kPa	443.30	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 2,4-diisocyanato-1-methyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• NCMS SOLV-DB

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