Benzene, 1-methyl-2,3-dinitro-

Other names: 1-Methyl-2,3-dinitro-benzene; 2,3-DNT; 2,3-Dinitrotoluene;

Toluene, 2,3-dinitro-.
InChI:
InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3
InChI Key: DYSXLQBUUOPLBB-UHFFFAOYSA-N
Formula: C7H6N2O4
SMILES: Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
Molecular Weight: 182.13
CAS: 602-01-7

Physical Properties

Property Value Unit Source

∆cH°solid -4015.00 kJ/mol NIST Webbook

EA 1.77 ± 0.05 eV NIST Webbook

∆fG° 172.31 kJ/mol Joback Method

∆fH°gas 4.26 kJ/mol Joback Method

∆fusH° 29.87 kJ/mol Joback Method

∆vapH° 67.96 kJ/mol Joback Method

logPoct/wat 1.81 Crippen Method

Pc 4082.92 kPa Joback Method

Tboil 699.88 K Joback Method

Tc 974.05 K Joback Method

Tfus 330.00 ± 0.10 K NIST Webbook

Vc 0.48 m3/kg-mol Joback Method

Temperature Dependent Properties

Property Value Unit Temperature (K) Source

Cp,gas 299.55 J/mol×K 699.88 Joback Method

 Property Value Unit Temperature (K) Source

∆fusH 17.57 kJ/mol 329.8 NIST Webbook

∆fusH 17.57 kJ/mol 329.8 NIST Webbook

∆subH 97.00 ± 2.10 kJ/mol 292.5 NIST Webbook

Sources

Joback Method: https://en.wikipedia.org/wiki/Joback_method

NIST Webbook:
http://webbook.nist.gov/cgi/inchi/InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3
Crippen Method: http://pubs.acs.org/doi/abs/10.1021/ci990307l

Legend

∆cH°solid: Standard solid enthalpy of combustion (kJ/mol).

Cp,gas: Ideal gas heat capacity (J/mol×K).
EA: Electron affinity (eV).
∆fG°: Standard Gibbs free energy of formation (kJ/mol).
∆fH°gas: Enthalpy of formation at standard conditions (kJ/mol).
∆fusH°: Enthalpy of fusion at standard conditions (kJ/mol).
∆fusH: Enthalpy of fusion at a given temperature (kJ/mol).
∆subH: Enthalpy of sublimation at a given temperature (kJ/mol).
∆vapH°: Enthalpy of vaporization at standard conditions (kJ/mol).
logPoct/wat: Octanol/Water partition coefficient .
Pc: Critical Pressure (kPa).
Tboil: Normal Boiling Point Temperature (K).
Tc: Critical Temperature (K).
Tfus: Normal melting (fusion) point (K).
Vc: Critical Volume (m3/kg-mol).

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